Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -556.368798 |
Energy at 298.15K | -556.360541 |
HF Energy | -556.663736 |
Nuclear repulsion energy | 236.041958 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3124 | 3015 | 19.21 | |||
2 | A | 3121 | 3012 | 19.39 | |||
3 | A | 3100 | 2992 | 38.32 | |||
4 | A | 3091 | 2983 | 28.18 | |||
5 | A | 3051 | 2944 | 23.87 | |||
6 | A | 3035 | 2929 | 15.72 | |||
7 | A | 3033 | 2927 | 12.62 | |||
8 | A | 3028 | 2922 | 27.39 | |||
9 | A | 3010 | 2904 | 21.86 | |||
10 | A | 2664 | 2571 | 5.46 | |||
11 | A | 1509 | 1456 | 3.63 | |||
12 | A | 1497 | 1445 | 6.61 | |||
13 | A | 1496 | 1443 | 1.25 | |||
14 | A | 1492 | 1439 | 6.24 | |||
15 | A | 1478 | 1427 | 0.82 | |||
16 | A | 1413 | 1363 | 6.58 | |||
17 | A | 1411 | 1362 | 0.10 | |||
18 | A | 1378 | 1330 | 2.16 | |||
19 | A | 1328 | 1282 | 12.96 | |||
20 | A | 1307 | 1262 | 2.82 | |||
21 | A | 1272 | 1228 | 5.63 | |||
22 | A | 1181 | 1140 | 1.47 | |||
23 | A | 1120 | 1081 | 9.68 | |||
24 | A | 1119 | 1080 | 1.52 | |||
25 | A | 1032 | 996 | 0.07 | |||
26 | A | 1007 | 972 | 6.21 | |||
27 | A | 972 | 938 | 2.96 | |||
28 | A | 876 | 845 | 4.89 | |||
29 | A | 846 | 816 | 4.53 | |||
30 | A | 790 | 763 | 6.49 | |||
31 | A | 599 | 578 | 5.05 | |||
32 | A | 454 | 438 | 0.39 | |||
33 | A | 374 | 361 | 0.72 | |||
34 | A | 331 | 319 | 1.13 | |||
35 | A | 253 | 244 | 0.13 | |||
36 | A | 231 | 223 | 0.87 | |||
37 | A | 216 | 209 | 3.50 | |||
38 | A | 201 | 194 | 11.83 | |||
39 | A | 110 | 106 | 0.06 |
A | B | C |
---|---|---|
0.14858 | 0.10009 | 0.06535 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.997 | -1.206 | -0.007 |
H2 | 1.217 | -1.006 | 1.308 |
C3 | 1.197 | 1.583 | -0.017 |
H4 | 1.396 | 1.628 | 1.060 |
H5 | 0.766 | 2.546 | -0.316 |
C6 | 0.229 | 0.444 | -0.344 |
H7 | 0.076 | 0.405 | -1.429 |
C8 | -1.134 | 0.625 | 0.342 |
H9 | -1.461 | 1.656 | 0.150 |
H10 | -0.997 | 0.547 | 1.428 |
C11 | -2.222 | -0.344 | -0.121 |
H12 | -2.404 | -0.247 | -1.197 |
H13 | -1.939 | -1.381 | 0.078 |
H14 | -3.166 | -0.142 | 0.394 |
H15 | 2.151 | 1.453 | -0.531 |
S1 | H2 | C3 | H4 | H5 | C6 | H7 | C8 | H9 | H10 | C11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.3480 | 2.7958 | 3.0547 | 3.7714 | 1.8504 | 2.3380 | 2.8303 | 3.7756 | 3.0180 | 3.3343 | 3.7287 | 2.9423 | 4.3154 | 2.9464 | H2 | 1.3480 | 2.9085 | 2.6527 | 3.9318 | 2.4097 | 3.2843 | 3.0197 | 3.9496 | 2.7073 | 3.7825 | 4.4681 | 3.4078 | 4.5597 | 3.2107 | C3 | 2.7958 | 2.9085 | 1.0957 | 1.0965 | 1.5299 | 2.1536 | 2.5450 | 2.6638 | 2.8236 | 3.9261 | 4.2080 | 4.3159 | 4.7095 | 1.0923 | H4 | 3.0547 | 2.6527 | 1.0957 | 1.7695 | 2.1761 | 3.0715 | 2.8148 | 2.9984 | 2.6518 | 4.2870 | 4.8014 | 4.5985 | 4.9389 | 1.7699 | H5 | 3.7714 | 3.9318 | 1.0965 | 1.7695 | 2.1697 | 2.5094 | 2.7808 | 2.4432 | 3.1854 | 4.1619 | 4.3158 | 4.7848 | 4.8161 | 1.7770 | C6 | 1.8504 | 2.4097 | 1.5299 | 2.1761 | 2.1697 | 1.0970 | 1.5361 | 2.1378 | 2.1574 | 2.5846 | 2.8530 | 2.8652 | 3.5237 | 2.1796 | H7 | 2.3380 | 3.2843 | 2.1536 | 3.0715 | 2.5094 | 1.0970 | 2.1559 | 2.5342 | 3.0557 | 2.7489 | 2.5750 | 3.0860 | 3.7601 | 2.4926 | C8 | 2.8303 | 3.0197 | 2.5450 | 2.8148 | 2.7808 | 1.5361 | 2.1559 | 1.0989 | 1.0979 | 1.5290 | 2.1776 | 2.1775 | 2.1731 | 3.4988 | H9 | 3.7756 | 3.9496 | 2.6638 | 2.9984 | 2.4432 | 2.1378 | 2.5342 | 1.0989 | 1.7544 | 2.1575 | 2.5153 | 3.0755 | 2.4904 | 3.6817 | H10 | 3.0180 | 2.7073 | 2.8236 | 2.6518 | 3.1854 | 2.1574 | 3.0557 | 1.0979 | 1.7544 | 2.1670 | 3.0828 | 2.5357 | 2.4998 | 3.8177 | C11 | 3.3343 | 3.7825 | 3.9261 | 4.2870 | 4.1619 | 2.5846 | 2.7489 | 1.5290 | 2.1575 | 2.1670 | 1.0960 | 1.0931 | 1.0943 | 4.7467 | H12 | 3.7287 | 4.4681 | 4.2080 | 4.8014 | 4.3158 | 2.8530 | 2.5750 | 2.1776 | 2.5153 | 3.0828 | 1.0960 | 1.7688 | 1.7679 | 4.9081 | H13 | 2.9423 | 3.4078 | 4.3159 | 4.5985 | 4.7848 | 2.8652 | 3.0860 | 2.1775 | 3.0755 | 2.5357 | 1.0931 | 1.7688 | 1.7722 | 5.0140 | H14 | 4.3154 | 4.5597 | 4.7095 | 4.9389 | 4.8161 | 3.5237 | 3.7601 | 2.1731 | 2.4904 | 2.4998 | 1.0943 | 1.7679 | 1.7722 | 5.6287 | H15 | 2.9464 | 3.2107 | 1.0923 | 1.7699 | 1.7770 | 2.1796 | 2.4926 | 3.4988 | 3.6817 | 3.8177 | 4.7467 | 4.9081 | 5.0140 | 5.6287 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C6 | C3 | 111.526 | S1 | C6 | H7 | 101.943 | |
S1 | C6 | C8 | 113.158 | H2 | S1 | C6 | 96.364 | |
C3 | C6 | H7 | 108.884 | C3 | C6 | C8 | 112.103 | |
H4 | C3 | H5 | 107.721 | H4 | C3 | C6 | 110.841 | |
H4 | C3 | H15 | 108.016 | H5 | C3 | C6 | 110.300 | |
H5 | C3 | H15 | 108.545 | C6 | C3 | H15 | 111.301 | |
C6 | C8 | H9 | 107.407 | C6 | C8 | H10 | 108.812 | |
C6 | C8 | C11 | 114.883 | H7 | C6 | C8 | 108.631 | |
C8 | C11 | H12 | 111.008 | C8 | C11 | H13 | 111.275 | |
C8 | C11 | H14 | 110.690 | H9 | C8 | H10 | 106.157 | |
H9 | C8 | C11 | 109.220 | H10 | C8 | C11 | 109.978 | |
H12 | C11 | H13 | 107.853 | H12 | C11 | H14 | 107.659 | |
H13 | C11 | H14 | 108.215 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | S | -0.290 | |||
2 | H | 0.151 | |||
3 | C | -0.387 | |||
4 | H | 0.118 | |||
5 | H | 0.115 | |||
6 | C | 0.030 | |||
7 | H | 0.113 | |||
8 | C | -0.156 | |||
9 | H | 0.098 | |||
10 | H | 0.098 | |||
11 | C | -0.388 | |||
12 | H | 0.112 | |||
13 | H | 0.144 | |||
14 | H | 0.111 | |||
15 | H | 0.132 |
x | y | z | Total | |
---|---|---|---|---|
-0.618 | 1.574 | 0.456 | 1.752 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 189.501 |
---|---|
(<r2>)1/2 | 13.766 |