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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -874.828267 |
| Energy at 298.15K | -874.834496 |
| HF Energy | -874.247140 |
| Nuclear repulsion energy | 221.544233 |
| 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 | 3226 | 3026 | 3.49 | |||
| 2 | A | 3210 | 3012 | 7.55 | |||
| 3 | A | 3121 | 2928 | 17.28 | |||
| 4 | A | 1538 | 1443 | 0.48 | |||
| 5 | A | 1525 | 1431 | 7.63 | |||
| 6 | A | 1439 | 1350 | 1.08 | |||
| 7 | A | 1033 | 969 | 5.55 | |||
| 8 | A | 1027 | 963 | 2.80 | |||
| 9 | A | 750 | 704 | 0.10 | |||
| 10 | A | 523 | 490 | 0.13 | |||
| 11 | A | 242 | 227 | 1.55 | |||
| 12 | A | 158 | 148 | 0.00 | |||
| 13 | A | 98 | 92 | 1.32 | |||
| 14 | B | 3225 | 3026 | 8.43 | |||
| 15 | B | 3210 | 3012 | 4.91 | |||
| 16 | B | 3120 | 2927 | 14.90 | |||
| 17 | B | 1542 | 1447 | 18.53 | |||
| 18 | B | 1518 | 1424 | 10.76 | |||
| 19 | B | 1432 | 1343 | 2.64 | |||
| 20 | B | 1033 | 969 | 18.77 | |||
| 21 | B | 1024 | 961 | 3.16 | |||
| 22 | B | 745 | 699 | 1.32 | |||
| 23 | B | 272 | 256 | 1.32 | |||
| 24 | B | 170 | 159 | 0.41 |
| A | B | C |
|---|---|---|
| 0.26812 | 0.09288 | 0.08511 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | -0.438 | 0.931 | -0.519 |
| S2 | 0.438 | -0.931 | -0.519 |
| C3 | 0.438 | 1.768 | 0.834 |
| C4 | -0.438 | -1.768 | 0.834 |
| H5 | 0.057 | 2.792 | 0.862 |
| H6 | 0.238 | 1.289 | 1.795 |
| H7 | 1.512 | 1.788 | 0.645 |
| H8 | -0.057 | -2.792 | 0.862 |
| H9 | -0.238 | -1.289 | 1.795 |
| H10 | -1.512 | -1.788 | 0.645 |
| S1 | S2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0579 | 1.8165 | 3.0191 | 2.3697 | 2.4370 | 2.4276 | 3.9891 | 3.2128 | 3.1466 | S2 | 2.0579 | 3.0191 | 1.8165 | 3.9891 | 3.2128 | 3.1466 | 2.3697 | 2.4370 | 2.4276 | C3 | 1.8165 | 3.0191 | 3.6422 | 1.0931 | 1.0915 | 1.0907 | 4.5863 | 3.2744 | 4.0594 | C4 | 3.0191 | 1.8165 | 3.6422 | 4.5863 | 3.2744 | 4.0594 | 1.0931 | 1.0915 | 1.0907 | H5 | 2.3697 | 3.9891 | 1.0931 | 4.5863 | 1.7780 | 1.7812 | 5.5847 | 4.1963 | 4.8456 | H6 | 2.4370 | 3.2128 | 1.0915 | 3.2744 | 1.7780 | 1.7869 | 4.1963 | 2.6213 | 3.7214 | H7 | 2.4276 | 3.1466 | 1.0907 | 4.0594 | 1.7812 | 1.7869 | 4.8456 | 3.7214 | 4.6828 | H8 | 3.9891 | 2.3697 | 4.5863 | 1.0931 | 5.5847 | 4.1963 | 4.8456 | 1.7780 | 1.7812 | H9 | 3.2128 | 2.4370 | 3.2744 | 1.0915 | 4.1963 | 2.6213 | 3.7214 | 1.7780 | 1.7869 | H10 | 3.1466 | 2.4276 | 4.0594 | 1.0907 | 4.8456 | 3.7214 | 4.6828 | 1.7812 | 1.7869 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 102.202 | S1 | C3 | H5 | 106.393 | |
| S1 | C3 | H6 | 111.417 | S1 | C3 | H7 | 110.754 | |
| S2 | S1 | C3 | 102.202 | S2 | C4 | H8 | 106.393 | |
| S2 | C4 | H9 | 111.417 | S2 | C4 | H10 | 110.754 | |
| H5 | C3 | H6 | 108.945 | H5 | C3 | H7 | 109.298 | |
| H6 | C3 | H7 | 109.938 | H8 | C4 | H9 | 108.945 | |
| H8 | C4 | H10 | 109.298 | H9 | C4 | H10 | 109.938 |