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 | -620.284183 |
Energy at 298.15K | -620.289427 |
Nuclear repulsion energy | 281.322078 |
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' | 3486 | 3486 | 2.84 | |||
2 | A' | 3423 | 3423 | 0.05 | |||
3 | A' | 3306 | 3306 | 9.48 | |||
4 | A' | 1741 | 1741 | 5.88 | |||
5 | A' | 1444 | 1444 | 2.35 | |||
6 | A' | 1359 | 1359 | 9.73 | |||
7 | A' | 1077 | 1077 | 11.72 | |||
8 | A' | 1040 | 1040 | 1.12 | |||
9 | A' | 979 | 979 | 2.34 | |||
10 | A' | 778 | 778 | 1.48 | |||
11 | A' | 683 | 683 | 19.83 | |||
12 | A' | 584 | 584 | 28.93 | |||
13 | A' | 465 | 465 | 3.63 | |||
14 | A' | 289 | 289 | 3.20 | |||
15 | A' | 150 | 150 | 5.22 | |||
16 | A' | 81 | 81 | 0.30 | |||
17 | A" | 3486 | 3486 | 6.72 | |||
18 | A" | 3423 | 3423 | 0.18 | |||
19 | A" | 3305 | 3305 | 7.36 | |||
20 | A" | 1734 | 1734 | 6.63 | |||
21 | A" | 1437 | 1437 | 0.00 | |||
22 | A" | 1343 | 1343 | 35.13 | |||
23 | A" | 1075 | 1075 | 11.16 | |||
24 | A" | 1031 | 1031 | 2.15 | |||
25 | A" | 976 | 976 | 2.93 | |||
26 | A" | 674 | 674 | 21.25 | |||
27 | A" | 608 | 608 | 0.00 | |||
28 | A" | 434 | 434 | 0.58 | |||
29 | A" | 155 | 155 | 0.93 | |||
30 | A" | 130 | 130 | 19.16 |
A | B | C |
---|---|---|
0.14436 | 0.07431 | 0.06914 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.626 | -0.646 | 0.000 |
O2 | 1.278 | 0.915 | 0.000 |
C3 | -0.635 | -0.523 | 1.379 |
C4 | -0.635 | -0.523 | -1.379 |
C5 | -0.635 | 0.632 | 2.072 |
C6 | -0.635 | 0.632 | -2.072 |
H7 | -1.282 | -1.403 | 1.566 |
H8 | -1.282 | -1.403 | -1.566 |
H9 | -1.303 | 0.847 | 2.926 |
H10 | -1.303 | 0.847 | -2.926 |
H11 | 0.089 | 1.407 | 1.729 |
H12 | 0.089 | 1.407 | -1.729 |
S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
S1 | 1.6916 | 1.8728 | 1.8728 | 2.7416 | 2.7416 | 2.5814 | 2.5814 | 3.8091 | 3.8091 | 2.7364 | 2.7364 | O2 | 1.6916 | 2.7628 | 2.7628 | 2.8347 | 2.8347 | 3.7918 | 3.7918 | 3.9023 | 3.9023 | 2.1548 | 2.1548 | C3 | 1.8728 | 2.7628 | 2.7589 | 1.3472 | 3.6399 | 1.1073 | 3.1414 | 2.1718 | 4.5676 | 2.0909 | 3.7297 | C4 | 1.8728 | 2.7628 | 2.7589 | 3.6399 | 1.3472 | 3.1414 | 1.1073 | 4.5676 | 2.1718 | 3.7297 | 2.0909 | C5 | 2.7416 | 2.8347 | 1.3472 | 3.6399 | 4.1445 | 2.1942 | 4.2187 | 1.1050 | 5.0474 | 1.1149 | 3.9461 | C6 | 2.7416 | 2.8347 | 3.6399 | 1.3472 | 4.1445 | 4.2187 | 2.1942 | 5.0474 | 1.1050 | 3.9461 | 1.1149 | H7 | 2.5814 | 3.7918 | 1.1073 | 3.1414 | 2.1942 | 4.2187 | 3.1326 | 2.6292 | 5.0246 | 3.1303 | 4.5419 | H8 | 2.5814 | 3.7918 | 3.1414 | 1.1073 | 4.2187 | 2.1942 | 3.1326 | 5.0246 | 2.6292 | 4.5419 | 3.1303 | H9 | 3.8091 | 3.9023 | 2.1718 | 4.5676 | 1.1050 | 5.0474 | 2.6292 | 5.0246 | 5.8525 | 1.9195 | 4.8907 | H10 | 3.8091 | 3.9023 | 4.5676 | 2.1718 | 5.0474 | 1.1050 | 5.0246 | 2.6292 | 5.8525 | 4.8907 | 1.9195 | H11 | 2.7364 | 2.1548 | 2.0909 | 3.7297 | 1.1149 | 3.9461 | 3.1303 | 4.5419 | 1.9195 | 4.8907 | 3.4574 | H12 | 2.7364 | 2.1548 | 3.7297 | 2.0909 | 3.9461 | 1.1149 | 4.5419 | 3.1303 | 4.8907 | 1.9195 | 3.4574 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C3 | C5 | 115.772 | S1 | C3 | H7 | 117.732 | |
S1 | C4 | C6 | 115.772 | S1 | C4 | H8 | 117.732 | |
O2 | S1 | C3 | 101.506 | O2 | S1 | C4 | 101.506 | |
C3 | S1 | C4 | 94.882 | C3 | C5 | H9 | 124.369 | |
C3 | C5 | H11 | 115.937 | C4 | C6 | H10 | 124.369 | |
C4 | C6 | H12 | 115.937 | C5 | C3 | H7 | 126.471 | |
C6 | C4 | H8 | 126.471 | H9 | C5 | H11 | 119.691 | |
H10 | C6 | H12 | 119.691 |