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 | -556.596512 |
Energy at 298.15K | -556.607279 |
HF Energy | -556.596512 |
Nuclear repulsion energy | 244.352098 |
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' | 3158 | 3007 | 25.91 | |||
2 | A' | 3143 | 2993 | 28.59 | |||
3 | A' | 3132 | 2983 | 48.06 | |||
4 | A' | 3062 | 2916 | 25.23 | |||
5 | A' | 3055 | 2909 | 41.09 | |||
6 | A' | 2772 | 2639 | 13.41 | |||
7 | A' | 1525 | 1452 | 11.45 | |||
8 | A' | 1506 | 1434 | 12.78 | |||
9 | A' | 1494 | 1423 | 0.28 | |||
10 | A' | 1441 | 1373 | 2.51 | |||
11 | A' | 1412 | 1345 | 14.81 | |||
12 | A' | 1270 | 1210 | 0.38 | |||
13 | A' | 1208 | 1151 | 44.18 | |||
14 | A' | 1067 | 1016 | 2.04 | |||
15 | A' | 952 | 906 | 0.73 | |||
16 | A' | 902 | 859 | 5.40 | |||
17 | A' | 841 | 801 | 1.97 | |||
18 | A' | 602 | 573 | 6.19 | |||
19 | A' | 403 | 384 | 1.53 | |||
20 | A' | 375 | 357 | 0.19 | |||
21 | A' | 297 | 283 | 1.06 | |||
22 | A' | 271 | 258 | 0.17 | |||
23 | A" | 3156 | 3005 | 24.60 | |||
24 | A" | 3150 | 3000 | 8.33 | |||
25 | A" | 3128 | 2978 | 0.36 | |||
26 | A" | 3052 | 2906 | 24.25 | |||
27 | A" | 1508 | 1436 | 11.48 | |||
28 | A" | 1489 | 1418 | 0.24 | |||
29 | A" | 1480 | 1409 | 0.01 | |||
30 | A" | 1413 | 1346 | 15.61 | |||
31 | A" | 1257 | 1197 | 2.89 | |||
32 | A" | 1052 | 1001 | 0.15 | |||
33 | A" | 975 | 928 | 0.00 | |||
34 | A" | 946 | 901 | 0.24 | |||
35 | A" | 410 | 390 | 0.55 | |||
36 | A" | 306 | 291 | 2.33 | |||
37 | A" | 273 | 260 | 0.43 | |||
38 | A" | 248 | 236 | 13.73 | |||
39 | A" | 195 | 186 | 4.33 |
A | B | C |
---|---|---|
0.14943 | 0.09932 | 0.09838 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.345 | -0.009 | 0.000 |
S2 | -1.503 | 0.094 | 0.000 |
C3 | 0.834 | 1.444 | 0.000 |
C4 | 0.834 | -0.733 | 1.258 |
C5 | 0.834 | -0.733 | -1.258 |
H6 | -1.728 | -1.232 | 0.000 |
H7 | 1.929 | 1.458 | 0.000 |
H8 | 0.486 | 1.980 | -0.888 |
H9 | 0.486 | 1.980 | 0.888 |
H10 | 1.931 | -0.757 | 1.272 |
H11 | 1.931 | -0.757 | -1.272 |
H12 | 0.486 | -0.227 | 2.163 |
H13 | 0.476 | -1.768 | 1.285 |
H14 | 0.486 | -0.227 | -2.163 |
H15 | 0.476 | -1.768 | -1.285 |
C1 | S2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.8504 | 1.5330 | 1.5321 | 1.5321 | 2.4072 | 2.1590 | 2.1831 | 2.1831 | 2.1659 | 2.1659 | 2.1786 | 2.1821 | 2.1786 | 2.1821 | S2 | 1.8504 | 2.6986 | 2.7798 | 2.7798 | 1.3453 | 3.6930 | 2.8814 | 2.8814 | 3.7586 | 3.7586 | 2.9554 | 3.0049 | 2.9554 | 3.0049 | C3 | 1.5330 | 2.6986 | 2.5148 | 2.5148 | 3.7051 | 1.0954 | 1.0944 | 1.0944 | 2.7683 | 2.7683 | 2.7558 | 3.4778 | 2.7558 | 3.4778 | C4 | 1.5321 | 2.7798 | 2.5148 | 2.5167 | 2.8977 | 2.7540 | 3.4775 | 2.7607 | 1.0968 | 2.7579 | 1.0934 | 1.0950 | 3.4760 | 2.7689 | C5 | 1.5321 | 2.7798 | 2.5148 | 2.5167 | 2.8977 | 2.7540 | 2.7607 | 3.4775 | 2.7579 | 1.0968 | 3.4760 | 2.7689 | 1.0934 | 1.0950 | H6 | 2.4072 | 1.3453 | 3.7051 | 2.8977 | 2.8977 | 4.5402 | 4.0015 | 4.0015 | 3.9025 | 3.9025 | 3.2540 | 2.6065 | 3.2540 | 2.6065 | H7 | 2.1590 | 3.6930 | 1.0954 | 2.7540 | 2.7540 | 4.5402 | 1.7735 | 1.7735 | 2.5539 | 2.5539 | 3.0990 | 3.7641 | 3.0990 | 3.7641 | H8 | 2.1831 | 2.8814 | 1.0944 | 3.4775 | 2.7607 | 4.0015 | 1.7735 | 1.7768 | 3.7742 | 3.1184 | 3.7663 | 4.3325 | 2.5493 | 3.7689 | H9 | 2.1831 | 2.8814 | 1.0944 | 2.7607 | 3.4775 | 4.0015 | 1.7735 | 1.7768 | 3.1184 | 3.7742 | 2.5493 | 3.7689 | 3.7663 | 4.3325 | H10 | 2.1659 | 3.7586 | 2.7683 | 1.0968 | 2.7579 | 3.9025 | 2.5539 | 3.7742 | 3.1184 | 2.5443 | 1.7780 | 1.7718 | 3.7640 | 3.1109 | H11 | 2.1659 | 3.7586 | 2.7683 | 2.7579 | 1.0968 | 3.9025 | 2.5539 | 3.1184 | 3.7742 | 2.5443 | 3.7640 | 3.1109 | 1.7780 | 1.7718 | H12 | 2.1786 | 2.9554 | 2.7558 | 1.0934 | 3.4760 | 3.2540 | 3.0990 | 3.7663 | 2.5493 | 1.7780 | 3.7640 | 1.7729 | 4.3260 | 3.7763 | H13 | 2.1821 | 3.0049 | 3.4778 | 1.0950 | 2.7689 | 2.6065 | 3.7641 | 4.3325 | 3.7689 | 1.7718 | 3.1109 | 1.7729 | 3.7763 | 2.5699 | H14 | 2.1786 | 2.9554 | 2.7558 | 3.4760 | 1.0934 | 3.2540 | 3.0990 | 2.5493 | 3.7663 | 3.7640 | 1.7780 | 4.3260 | 3.7763 | 1.7729 | H15 | 2.1821 | 3.0049 | 3.4778 | 2.7689 | 1.0950 | 2.6065 | 3.7641 | 3.7689 | 4.3325 | 3.1109 | 1.7718 | 3.7763 | 2.5699 | 1.7729 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | S2 | H6 | 96.467 | C1 | C3 | H7 | 109.321 | |
C1 | C3 | H8 | 111.279 | C1 | C3 | H9 | 111.279 | |
C1 | C4 | H10 | 109.842 | C1 | C4 | H12 | 111.045 | |
C1 | C4 | H13 | 111.230 | C1 | C5 | H11 | 109.842 | |
C1 | C5 | H14 | 111.045 | C1 | C5 | H15 | 111.230 | |
S2 | C1 | C3 | 105.418 | S2 | C1 | C4 | 110.177 | |
S2 | C1 | C5 | 110.177 | C3 | C1 | C4 | 110.264 | |
C3 | C1 | C5 | 110.264 | C4 | C1 | C5 | 110.434 | |
H7 | C3 | H8 | 108.165 | H7 | C3 | H9 | 108.165 | |
H8 | C3 | H9 | 108.529 | H10 | C4 | H12 | 108.542 | |
H10 | C4 | H13 | 107.869 | H11 | C5 | H14 | 108.542 | |
H11 | C5 | H15 | 107.869 | H12 | C4 | H13 | 108.211 | |
H14 | C5 | H15 | 108.211 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.023 | |||
2 | S | -0.037 | |||
3 | C | -0.482 | |||
4 | C | -0.529 | |||
5 | C | -0.529 | |||
6 | H | 0.054 | |||
7 | H | 0.165 | |||
8 | H | 0.174 | |||
9 | H | 0.174 | |||
10 | H | 0.158 | |||
11 | H | 0.158 | |||
12 | H | 0.176 | |||
13 | H | 0.159 | |||
14 | H | 0.176 | |||
15 | H | 0.159 |
x | y | z | Total | |
---|---|---|---|---|
1.682 | -0.844 | 0.000 | 1.882 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 11.039 | 0.096 | 0.000 |
y | 0.096 | 9.592 | 0.000 |
z | 0.000 | 0.000 | 9.564 |
<r2> | 165.528 |
---|---|
(<r2>)1/2 | 12.866 |