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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -556.439525 |
Energy at 298.15K | -556.450292 |
HF Energy | -556.141635 |
Nuclear repulsion energy | 244.877515 |
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' | 3132 | 3009 | 24.02 | |||
2 | A' | 3115 | 2994 | 29.24 | |||
3 | A' | 3106 | 2985 | 35.49 | |||
4 | A' | 3046 | 2927 | 24.17 | |||
5 | A' | 3038 | 2920 | 33.93 | |||
6 | A' | 2703 | 2597 | 4.07 | |||
7 | A' | 1526 | 1467 | 7.10 | |||
8 | A' | 1512 | 1453 | 10.07 | |||
9 | A' | 1499 | 1440 | 0.12 | |||
10 | A' | 1438 | 1381 | 0.63 | |||
11 | A' | 1409 | 1354 | 9.47 | |||
12 | A' | 1263 | 1214 | 0.62 | |||
13 | A' | 1207 | 1159 | 39.29 | |||
14 | A' | 1067 | 1025 | 1.27 | |||
15 | A' | 951 | 914 | 0.42 | |||
16 | A' | 876 | 842 | 2.67 | |||
17 | A' | 829 | 796 | 1.67 | |||
18 | A' | 589 | 566 | 4.71 | |||
19 | A' | 391 | 376 | 0.84 | |||
20 | A' | 365 | 351 | 0.20 | |||
21 | A' | 296 | 285 | 0.32 | |||
22 | A' | 281 | 270 | 0.48 | |||
23 | A" | 3130 | 3008 | 23.23 | |||
24 | A" | 3124 | 3002 | 5.79 | |||
25 | A" | 3101 | 2980 | 0.83 | |||
26 | A" | 3034 | 2916 | 17.38 | |||
27 | A" | 1513 | 1454 | 8.84 | |||
28 | A" | 1495 | 1437 | 0.08 | |||
29 | A" | 1487 | 1429 | 0.00 | |||
30 | A" | 1409 | 1355 | 10.58 | |||
31 | A" | 1251 | 1202 | 2.54 | |||
32 | A" | 1057 | 1016 | 0.15 | |||
33 | A" | 976 | 938 | 0.01 | |||
34 | A" | 943 | 906 | 0.04 | |||
35 | A" | 399 | 383 | 0.30 | |||
36 | A" | 301 | 289 | 1.63 | |||
37 | A" | 278 | 268 | 0.11 | |||
38 | A" | 244 | 235 | 4.28 | |||
39 | A" | 198 | 190 | 8.28 |
A | B | C |
---|---|---|
0.15008 | 0.09964 | 0.09873 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.350 | -0.010 | 0.000 |
S2 | -1.501 | 0.094 | 0.000 |
C3 | 0.833 | 1.441 | 0.000 |
C4 | 0.833 | -0.732 | 1.256 |
C5 | 0.833 | -0.732 | -1.256 |
H6 | -1.736 | -1.227 | 0.000 |
H7 | 1.924 | 1.461 | 0.000 |
H8 | 0.483 | 1.973 | -0.884 |
H9 | 0.483 | 1.973 | 0.884 |
H10 | 1.925 | -0.758 | 1.272 |
H11 | 1.925 | -0.758 | -1.272 |
H12 | 0.486 | -0.226 | 2.155 |
H13 | 0.472 | -1.760 | 1.282 |
H14 | 0.486 | -0.226 | -2.155 |
H15 | 0.472 | -1.760 | -1.282 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8547 | 1.5292 | 1.5274 | 1.5274 | 2.4158 | 2.1538 | 2.1750 | 2.1750 | 2.1584 | 2.1584 | 2.1702 | 2.1726 | 2.1702 | 2.1726 | S2 | 1.8547 | 2.6954 | 2.7772 | 2.7772 | 1.3424 | 3.6879 | 2.8723 | 2.8723 | 3.7534 | 3.7534 | 2.9492 | 2.9959 | 2.9492 | 2.9959 | C3 | 1.5292 | 2.6954 | 2.5100 | 2.5100 | 3.7045 | 1.0908 | 1.0894 | 1.0894 | 2.7654 | 2.7654 | 2.7468 | 3.4668 | 2.7468 | 3.4668 | C4 | 1.5274 | 2.7772 | 2.5100 | 2.5125 | 2.9029 | 2.7523 | 3.4669 | 2.7527 | 1.0923 | 2.7540 | 1.0883 | 1.0898 | 3.4661 | 2.7623 | C5 | 1.5274 | 2.7772 | 2.5100 | 2.5125 | 2.9029 | 2.7523 | 2.7527 | 3.4669 | 2.7540 | 1.0923 | 3.4661 | 2.7623 | 1.0883 | 1.0898 | H6 | 2.4158 | 1.3424 | 3.7045 | 2.9029 | 2.9029 | 4.5412 | 3.9937 | 3.9937 | 3.9045 | 3.9045 | 3.2536 | 2.6083 | 3.2536 | 2.6083 | H7 | 2.1538 | 3.6879 | 1.0908 | 2.7523 | 2.7523 | 4.5412 | 1.7662 | 1.7662 | 2.5577 | 2.5577 | 3.0916 | 3.7580 | 3.0916 | 3.7580 | H8 | 2.1750 | 2.8723 | 1.0894 | 3.4669 | 2.7527 | 3.9937 | 1.7662 | 1.7680 | 3.7666 | 3.1128 | 3.7513 | 4.3156 | 2.5401 | 3.7537 | H9 | 2.1750 | 2.8723 | 1.0894 | 2.7527 | 3.4669 | 3.9937 | 1.7662 | 1.7680 | 3.1128 | 3.7666 | 2.5401 | 3.7537 | 3.7513 | 4.3156 | H10 | 2.1584 | 3.7534 | 2.7654 | 1.0923 | 2.7540 | 3.9045 | 2.5577 | 3.7666 | 3.1128 | 2.5438 | 1.7705 | 1.7649 | 3.7549 | 3.1045 | H11 | 2.1584 | 3.7534 | 2.7654 | 2.7540 | 1.0923 | 3.9045 | 2.5577 | 3.1128 | 3.7666 | 2.5438 | 3.7549 | 3.1045 | 1.7705 | 1.7649 | H12 | 2.1702 | 2.9492 | 2.7468 | 1.0883 | 3.4661 | 3.2536 | 3.0916 | 3.7513 | 2.5401 | 1.7705 | 3.7549 | 1.7646 | 4.3103 | 3.7638 | H13 | 2.1726 | 2.9959 | 3.4668 | 1.0898 | 2.7623 | 2.6083 | 3.7580 | 4.3156 | 3.7537 | 1.7649 | 3.1045 | 1.7646 | 3.7638 | 2.5642 | H14 | 2.1702 | 2.9492 | 2.7468 | 3.4661 | 1.0883 | 3.2536 | 3.0916 | 2.5401 | 3.7513 | 3.7549 | 1.7705 | 4.3103 | 3.7638 | 1.7646 | H15 | 2.1726 | 2.9959 | 3.4668 | 2.7623 | 1.0898 | 2.6083 | 3.7580 | 3.7537 | 4.3156 | 3.1045 | 1.7649 | 3.7638 | 2.5642 | 1.7646 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.852 | C1 | C3 | H7 | 109.446 | |
C1 | C3 | H8 | 111.202 | C1 | C3 | H9 | 111.202 | |
C1 | C4 | H10 | 109.842 | C1 | C4 | H12 | 111.022 | |
C1 | C4 | H13 | 111.125 | C1 | C5 | H11 | 109.842 | |
C1 | C5 | H14 | 111.022 | C1 | C5 | H15 | 111.125 | |
S2 | C1 | C3 | 105.194 | S2 | C1 | C4 | 110.022 | |
S2 | C1 | C5 | 110.022 | C3 | C1 | C4 | 110.402 | |
C3 | C1 | C5 | 110.402 | C4 | C1 | C5 | 110.667 | |
H7 | C3 | H8 | 108.209 | H7 | C3 | H9 | 108.209 | |
H8 | C3 | H9 | 108.474 | H10 | C4 | H12 | 108.568 | |
H10 | C4 | H13 | 107.964 | H11 | C5 | H14 | 108.568 | |
H11 | C5 | H15 | 107.964 | H12 | C4 | H13 | 108.225 | |
H14 | C5 | H15 | 108.225 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 1.426 | |||
2 | S | -0.538 | |||
3 | C | -1.072 | |||
4 | C | -1.032 | |||
5 | C | -1.032 | |||
6 | H | 0.042 | |||
7 | H | 0.215 | |||
8 | H | 0.256 | |||
9 | H | 0.256 | |||
10 | H | 0.227 | |||
11 | H | 0.227 | |||
12 | H | 0.267 | |||
13 | H | 0.246 | |||
14 | H | 0.267 | |||
15 | H | 0.246 |
x | y | z | Total | |
---|---|---|---|---|
1.583 | -0.679 | 0.000 | 1.722 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.915 | 0.084 | 0.000 |
y | 0.084 | 10.445 | 0.000 |
z | 0.000 | 0.000 | 10.459 |
<r2> | 165.231 |
---|---|
(<r2>)1/2 | 12.854 |