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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 | -874.823366 |
| Energy at 298.15K | -874.829541 |
| HF Energy | -874.246657 |
| Nuclear repulsion energy | 220.814328 |
| 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 | 3178 | 3035 | ||||
| 2 | A | 3163 | 3020 | ||||
| 3 | A | 3072 | 2933 | ||||
| 4 | A | 1522 | 1453 | ||||
| 5 | A | 1508 | 1440 | ||||
| 6 | A | 1418 | 1354 | ||||
| 7 | A | 1020 | 974 | ||||
| 8 | A | 1011 | 966 | ||||
| 9 | A | 730 | 697 | ||||
| 10 | A | 513 | 490 | ||||
| 11 | A | 237 | 226 | ||||
| 12 | A | 156 | 149 | ||||
| 13 | A | 99 | 95 | ||||
| 14 | B | 3178 | 3034 | ||||
| 15 | B | 3163 | 3020 | ||||
| 16 | B | 3070 | 2931 | ||||
| 17 | B | 1526 | 1457 | ||||
| 18 | B | 1501 | 1433 | ||||
| 19 | B | 1411 | 1347 | ||||
| 20 | B | 1018 | 972 | ||||
| 21 | B | 1011 | 965 | ||||
| 22 | B | 726 | 693 | ||||
| 23 | B | 267 | 255 | ||||
| 24 | B | 168 | 161 |
| A | B | C |
|---|---|---|
| 0.26603 | 0.09235 | 0.08454 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 1.034 | -0.504 |
| S2 | 0.000 | -1.034 | -0.504 |
| C3 | 1.206 | 1.414 | 0.810 |
| C4 | -1.206 | -1.414 | 0.810 |
| H5 | 1.296 | 2.506 | 0.848 |
| H6 | 0.861 | 1.053 | 1.785 |
| H7 | 2.182 | 0.978 | 0.577 |
| H8 | -1.296 | -2.506 | 0.848 |
| H9 | -0.861 | -1.053 | 1.785 |
| H10 | -2.182 | -0.978 | 0.577 |
| S1 | S2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0684 | 1.8234 | 3.0286 | 2.3824 | 2.4455 | 2.4365 | 4.0054 | 3.2148 | 3.1597 | S2 | 2.0684 | 3.0286 | 1.8234 | 4.0054 | 3.2148 | 3.1597 | 2.3824 | 2.4455 | 2.4365 | C3 | 1.8234 | 3.0286 | 3.7158 | 1.0970 | 1.0953 | 1.0943 | 4.6503 | 3.3618 | 4.1538 | C4 | 3.0286 | 1.8234 | 3.7158 | 4.6503 | 3.3618 | 4.1538 | 1.0970 | 1.0953 | 1.0943 | H5 | 2.3824 | 4.0054 | 1.0970 | 4.6503 | 1.7832 | 1.7869 | 5.6430 | 4.2654 | 4.9311 | H6 | 2.4455 | 3.2148 | 1.0953 | 3.3618 | 1.7832 | 1.7917 | 4.2654 | 2.7192 | 3.8525 | H7 | 2.4365 | 3.1597 | 1.0943 | 4.1538 | 1.7869 | 1.7917 | 4.9311 | 3.8525 | 4.7833 | H8 | 4.0054 | 2.3824 | 4.6503 | 1.0970 | 5.6430 | 4.2654 | 4.9311 | 1.7832 | 1.7869 | H9 | 3.2148 | 2.4455 | 3.3618 | 1.0953 | 4.2654 | 2.7192 | 3.8525 | 1.7832 | 1.7917 | H10 | 3.1597 | 2.4365 | 4.1538 | 1.0943 | 4.9311 | 3.8525 | 4.7833 | 1.7869 | 1.7917 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 102.011 | S1 | C3 | H5 | 106.674 | |
| S1 | C3 | H6 | 111.381 | S1 | C3 | H7 | 110.756 | |
| S2 | S1 | C3 | 102.011 | S2 | C4 | H8 | 106.674 | |
| S2 | C4 | H9 | 111.381 | S2 | C4 | H10 | 110.756 | |
| H5 | C3 | H6 | 108.852 | H5 | C3 | H7 | 109.267 | |
| H6 | C3 | H7 | 109.826 | H8 | C4 | H9 | 108.852 | |
| H8 | C4 | H10 | 109.267 | H9 | C4 | H10 | 109.826 |
Electronic state