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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 | -1272.473728 |
| Energy at 298.15K | -1272.479929 |
| Nuclear repulsion energy | 362.830148 |
| 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 | 3180 | 3037 | ||||
| 2 | A | 3167 | 3024 | ||||
| 3 | A | 3072 | 2933 | ||||
| 4 | A | 1524 | 1455 | ||||
| 5 | A | 1503 | 1435 | ||||
| 6 | A | 1412 | 1348 | ||||
| 7 | A | 1021 | 975 | ||||
| 8 | A | 1017 | 971 | ||||
| 9 | A | 732 | 699 | ||||
| 10 | A | 488 | 466 | ||||
| 11 | A | 269 | 257 | ||||
| 12 | A | 190 | 181 | ||||
| 13 | A | 156 | 149 | ||||
| 14 | A | 63 | 60 | ||||
| 15 | B | 3180 | 3036 | ||||
| 16 | B | 3167 | 3024 | ||||
| 17 | B | 3072 | 2933 | ||||
| 18 | B | 1523 | 1454 | ||||
| 19 | B | 1503 | 1435 | ||||
| 20 | B | 1415 | 1351 | ||||
| 21 | B | 1020 | 974 | ||||
| 22 | B | 1013 | 968 | ||||
| 23 | B | 731 | 698 | ||||
| 24 | B | 486 | 464 | ||||
| 25 | B | 275 | 263 | ||||
| 26 | B | 181 | 173 | ||||
| 27 | B | 95 | 91 |
| A | B | C |
|---|---|---|
| 0.14804 | 0.04552 | 0.04528 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.088 |
| S2 | 0.000 | 1.664 | -0.155 |
| S3 | 0.000 | -1.664 | -0.155 |
| C4 | 1.749 | 1.740 | -0.654 |
| C5 | -1.749 | -1.740 | -0.654 |
| H6 | 1.855 | 2.612 | -1.311 |
| H7 | -1.855 | -2.612 | -1.311 |
| H8 | 2.398 | 1.862 | 0.219 |
| H9 | 2.028 | 0.837 | -1.207 |
| H10 | -2.398 | -1.862 | 0.219 |
| H11 | -2.028 | -0.837 | -1.207 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0775 | 2.0775 | 3.0204 | 3.0204 | 4.0026 | 4.0026 | 3.1579 | 3.1753 | 3.1579 | 3.1753 | S2 | 2.0775 | 3.3289 | 1.8206 | 3.8602 | 2.3826 | 4.8026 | 2.4352 | 2.4299 | 4.2808 | 3.3880 | S3 | 2.0775 | 3.3289 | 3.8602 | 1.8206 | 4.8026 | 2.3826 | 4.2808 | 3.3880 | 2.4352 | 2.4299 | C4 | 3.0204 | 1.8206 | 3.8602 | 4.9352 | 1.0968 | 5.6892 | 1.0944 | 1.0952 | 5.5622 | 4.6064 | C5 | 3.0204 | 3.8602 | 1.8206 | 4.9352 | 5.6892 | 1.0968 | 5.5622 | 4.6064 | 1.0944 | 1.0952 | H6 | 4.0026 | 2.3826 | 4.8026 | 1.0968 | 5.6892 | 6.4074 | 1.7887 | 1.7858 | 6.3598 | 5.1949 | H7 | 4.0026 | 4.8026 | 2.3826 | 5.6892 | 1.0968 | 6.4074 | 6.3598 | 5.1949 | 1.7887 | 1.7858 | H8 | 3.1579 | 2.4352 | 4.2808 | 1.0944 | 5.5622 | 1.7887 | 6.3598 | 1.7948 | 6.0719 | 5.3768 | H9 | 3.1753 | 2.4299 | 3.3880 | 1.0952 | 4.6064 | 1.7858 | 5.1949 | 1.7948 | 5.3768 | 4.3881 | H10 | 3.1579 | 4.2808 | 2.4352 | 5.5622 | 1.0944 | 6.3598 | 1.7887 | 6.0719 | 5.3768 | 1.7948 | H11 | 3.1753 | 3.3880 | 2.4299 | 4.6064 | 1.0952 | 5.1949 | 1.7858 | 5.3768 | 4.3881 | 1.7948 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 101.378 | S1 | S3 | C5 | 101.378 | |
| S2 | S1 | S3 | 106.488 | S2 | C4 | H6 | 106.874 | |
| S2 | C4 | H8 | 110.839 | S2 | C4 | H9 | 110.396 | |
| S3 | C5 | H7 | 106.874 | S3 | C5 | H10 | 110.839 | |
| S3 | C5 | H11 | 110.396 | H6 | C4 | H8 | 109.436 | |
| H6 | C4 | H9 | 109.116 | H7 | C5 | H10 | 109.436 | |
| H7 | C5 | H11 | 109.116 | H8 | C4 | H9 | 110.107 | |
| H10 | C5 | H11 | 110.107 |