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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -1265.886851 |
| Energy at 298.15K | -1265.892563 |
| Nuclear repulsion energy | 342.373585 |
| 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 | 3179 | 3083 | ||||
| 2 | A | 3156 | 3061 | ||||
| 3 | A | 3061 | 2969 | ||||
| 4 | A | 1553 | 1506 | ||||
| 5 | A | 1533 | 1487 | ||||
| 6 | A | 1394 | 1352 | ||||
| 7 | A | 1002 | 972 | ||||
| 8 | A | 994 | 964 | ||||
| 9 | A | 618 | 600 | ||||
| 10 | A | 387 | 375 | ||||
| 11 | A | 228 | 221 | ||||
| 12 | A | 174 | 169 | ||||
| 13 | A | 133 | 129 | ||||
| 14 | A | 59 | 57 | ||||
| 15 | B | 3178 | 3082 | ||||
| 16 | B | 3156 | 3061 | ||||
| 17 | B | 3061 | 2969 | ||||
| 18 | B | 1551 | 1504 | ||||
| 19 | B | 1533 | 1487 | ||||
| 20 | B | 1398 | 1356 | ||||
| 21 | B | 999 | 969 | ||||
| 22 | B | 995 | 965 | ||||
| 23 | B | 617 | 598 | ||||
| 24 | B | 384 | 373 | ||||
| 25 | B | 219 | 213 | ||||
| 26 | B | 178 | 173 | ||||
| 27 | B | 89 | 86 |
| A | B | C |
|---|---|---|
| 0.11132 | 0.04474 | 0.04303 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.327 |
| S2 | 0.000 | 1.772 | -0.168 |
| S3 | 0.000 | -1.772 | -0.168 |
| C4 | 1.783 | 1.530 | -0.838 |
| C5 | -1.783 | -1.530 | -0.838 |
| H6 | 1.896 | 2.251 | -1.655 |
| H7 | -1.896 | -2.251 | -1.655 |
| H8 | 2.497 | 1.727 | -0.035 |
| H9 | 1.865 | 0.504 | -1.209 |
| H10 | -2.497 | -1.727 | -0.035 |
| H11 | -1.865 | -0.504 | -1.209 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.3186 | 2.3186 | 3.1949 | 3.1949 | 4.1902 | 4.1902 | 3.3281 | 3.1889 | 3.3281 | 3.1889 | S2 | 2.3186 | 3.5435 | 1.9198 | 3.8116 | 2.4569 | 4.6893 | 2.5013 | 2.4842 | 4.3008 | 3.1213 | S3 | 2.3186 | 3.5435 | 3.8116 | 1.9198 | 4.6893 | 2.4569 | 4.3008 | 3.1213 | 2.5013 | 2.4842 | C4 | 3.1949 | 1.9198 | 3.8116 | 4.6989 | 1.0958 | 5.3387 | 1.0924 | 1.0944 | 5.4382 | 4.1935 | C5 | 3.1949 | 3.8116 | 1.9198 | 4.6989 | 5.3387 | 1.0958 | 5.4382 | 4.1935 | 1.0924 | 1.0944 | H6 | 4.1902 | 2.4569 | 4.6893 | 1.0958 | 5.3387 | 5.8868 | 1.8054 | 1.8034 | 6.1445 | 4.6839 | H7 | 4.1902 | 4.6893 | 2.4569 | 5.3387 | 1.0958 | 5.8868 | 6.1445 | 4.6839 | 1.8054 | 1.8034 | H8 | 3.3281 | 2.5013 | 4.3008 | 1.0924 | 5.4382 | 1.8054 | 6.1445 | 1.8096 | 6.0728 | 5.0388 | H9 | 3.1889 | 2.4842 | 3.1213 | 1.0944 | 4.1935 | 1.8034 | 4.6839 | 1.8096 | 5.0388 | 3.8645 | H10 | 3.3281 | 4.3008 | 2.5013 | 5.4382 | 1.0924 | 6.1445 | 1.8054 | 6.0728 | 5.0388 | 1.8096 | H11 | 3.1889 | 3.1213 | 2.4842 | 4.1935 | 1.0944 | 4.6839 | 1.8034 | 5.0388 | 3.8645 | 1.8096 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 97.395 | S1 | S3 | C5 | 97.395 | |
| S2 | S1 | S3 | 99.661 | S2 | C4 | H6 | 105.859 | |
| S2 | C4 | H8 | 109.172 | S2 | C4 | H9 | 107.844 | |
| S3 | C5 | H7 | 105.859 | S3 | C5 | H10 | 109.172 | |
| S3 | C5 | H11 | 107.844 | H6 | C4 | H8 | 111.190 | |
| H6 | C4 | H9 | 110.847 | H7 | C5 | H10 | 111.190 | |
| H7 | C5 | H11 | 110.847 | H8 | C4 | H9 | 111.689 | |
| H10 | C5 | H11 | 111.689 |