ED | ||||||||
Number & Atom | Tolyl | Tolyl cation | Tolyl anion | |||||
1 | C | 6.33398 | 6.31939 | 6.34772 | −0.01459 | −0.01374 | −0.19934 | −0.18764 |
2 | C | 5.54040 | 5.51512 | 5.56286 | −0.02528 | −0.02246 | −0.34534 | −0.30679 |
3 | C | 5.54462 | 5.53868 | 5.52984 | −0.00594 | 0.01478 | −0.08115 | 0.20191 |
4 | C | 6.92758 | 6.90721 | 6.97282 | −0.02037 | −0.04524 | −0.27819 | −0.61800 |
5 | C | 5.99172 | 5.97977 | 5.98440 | −0.01195 | 0.00731 | −0.16323 | 0.09988 |
6 | C | 6.23699 | 6.20135 | 6.27367 | −0.03563 | −0.03668 | −0.48671 | −0.50105 |
7 | H | 0.87125 | 0.84445 | 0.89345 | −0.02680 | −0.02220 | −0.36611 | −0.30322 |
8 | H | 0.84957 | 0.84385 | 0.85498 | −0.00572 | −0.00541 | −0.07809 | −0.07390 |
9 | H | 0.89016 | 0.87631 | 0.89562 | −0.01385 | −0.00546 | −0.18917 | −0.07459 |
10 | H | 0.87536 | 0.84599 | 0.89762 | −0.02937 | −0.02225 | −0.40112 | −0.30399 |
11 | H | 0.87577 | 0.84272 | 0.90166 | −0.03304 | −0.02589 | −0.45136 | −0.35364 |
12 | C | 6.43052 | 6.37145 | 6.47589 | −0.05907 | −0.04537 | −0.80687 | −0.61975 |
13 | C | 6.10110 | 6.12200 | 6.10673 | 0.02090 | −0.00563 | 0.28547 | −0.07696 |
14 | N | 6.89364 | 6.79874 | 6.94713 | −0.09490 | −0.05348 | −1.29633 | −0.73054 |
15 | N | 7.19098 | 7.18885 | 7.18557 | −0.00213 | 0.00541 | −0.02912 | 0.07384 |
16 | C | 5.60464 | 5.60811 | 5.58073 | 0.00348 | 0.02391 | 0.04747 | 0.32653 |
17 | C | 6.47492 | 6.42911 | 6.58500 | −0.04581 | −0.11008 | −0.62568 | −1.50367 |
18 | C | 6.03984 | 6.06692 | 6.02122 | 0.02708 | 0.01862 | 0.36995 | 0.25435 |
19 | N | 7.21726 | 7.18203 | 7.22500 | −0.03523 | −0.00774 | −0.48123 | −0.10572 |
20 | C | 6.00237 | 6.00231 | 5.98891 | −0.00006 | 0.01346 | −0.00083 | 0.18380 |
21 | S | 15.96047 | 15.71851 | 16.13916 | −0.24195 | −0.17869 | −3.30493 | −2.44076 |
22 | H | 0.85908 | 0.81829 | 0.89273 | −0.04080 | −0.03365 | −0.55723 | −0.45958 |
23 | H | 0.65587 | 0.63561 | 0.66894 | −0.02026 | −0.01307 | −0.27678 | −0.17847 |
24 | C | 6.07829 | 6.04636 | 6.16478 | −0.03193 | −0.08649 | −0.43616 | −1.18138 |
25 | C | 6.37156 | 6.39077 | 6.37024 | 0.01921 | 0.00132 | 0.26235 | 0.01798 |
26 | C | 5.62244 | 5.63637 | 5.57685 | 0.01393 | 0.04559 | 0.19032 | 0.62277 |
27 | C | 6.35166 | 6.35592 | 6.34190 | 0.00426 | 0.00975 | 0.05826 | 0.13321 |
28 | C | 5.87439 | 5.85395 | 6.00482 | −0.02044 | −0.13043 | −0.27918 | −1.78153 |
29 | C | 5.94625 | 5.89363 | 5.90040 | −0.05262 | 0.04584 | −0.71870 | 0.62618 |
30 | H | 0.87185 | 0.86148 | 0.89349 | −0.01037 | −0.02164 | −0.14166 | −0.29559 |
31 | H | 0.87321 | 0.84698 | 0.90811 | −0.02623 | −0.03490 | −0.35822 | −0.47677 |
32 | H | 0.87185 | 0.84627 | 0.90686 | −0.02557 | −0.03501 | −0.34931 | −0.47824 |
33 | H | 0.86580 | 0.85693 | 0.89175 | −0.00888 | −0.02594 | −0.12123 | −0.35438 |
34 | C | 6.52846 | 6.46631 | 6.63098 | −0.06214 | −0.10252 | −0.84883 | −1.40037 |
35 | H | 0.82687 | 0.80634 | 0.85547 | −0.02053 | −0.02860 | −0.28040 | −0.39064 |
36 | H | 0.84175 | 0.82543 | 0.86397 | −0.01632 | −0.02222 | −0.22295 | −0.30352 |
37 | H | 0.84228 | 0.82672 | 0.86405 | −0.01556 | −0.02177 | −0.21254 | −0.29732 |
38 | H | 0.86531 | 0.82976 | 0.89470 | −0.03555 | −0.02939 | −0.48558 | −0.40145 |