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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 | -1265.847648 |
| Energy at 298.15K | -1265.853476 |
| Nuclear repulsion energy | 344.225181 |
| 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 | 3236 | 3090 | 1.47 | |||
| 2 | A | 3213 | 3068 | 0.03 | |||
| 3 | A | 3115 | 2974 | 2.01 | |||
| 4 | A | 1576 | 1504 | 11.61 | |||
| 5 | A | 1557 | 1487 | 8.11 | |||
| 6 | A | 1422 | 1358 | 0.40 | |||
| 7 | A | 1021 | 974 | 0.25 | |||
| 8 | A | 1013 | 968 | 4.22 | |||
| 9 | A | 640 | 611 | 0.06 | |||
| 10 | A | 400 | 382 | 0.50 | |||
| 11 | A | 233 | 223 | 0.01 | |||
| 12 | A | 181 | 173 | 0.23 | |||
| 13 | A | 136 | 130 | 2.21 | |||
| 14 | A | 60 | 57 | 2.32 | |||
| 15 | B | 3236 | 3089 | 3.45 | |||
| 16 | B | 3213 | 3068 | 0.95 | |||
| 17 | B | 3115 | 2974 | 13.42 | |||
| 18 | B | 1574 | 1502 | 10.96 | |||
| 19 | B | 1557 | 1486 | 13.78 | |||
| 20 | B | 1425 | 1361 | 7.70 | |||
| 21 | B | 1018 | 972 | 6.79 | |||
| 22 | B | 1014 | 968 | 11.78 | |||
| 23 | B | 639 | 610 | 3.93 | |||
| 24 | B | 401 | 383 | 5.96 | |||
| 25 | B | 226 | 215 | 0.73 | |||
| 26 | B | 185 | 176 | 0.63 | |||
| 27 | B | 89 | 85 | 5.30 |
| A | B | C |
|---|---|---|
| 0.11315 | 0.04507 | 0.04342 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.316 |
| S2 | 0.000 | 1.761 | -0.169 |
| S3 | 0.000 | -1.761 | -0.169 |
| C4 | 1.777 | 1.534 | -0.826 |
| C5 | -1.777 | -1.534 | -0.826 |
| H6 | 1.893 | 2.263 | -1.630 |
| H7 | -1.893 | -2.263 | -1.630 |
| H8 | 2.484 | 1.724 | -0.021 |
| H9 | 1.870 | 0.518 | -1.210 |
| H10 | -2.484 | -1.724 | -0.021 |
| H11 | -1.870 | -0.518 | -1.210 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.3034 | 2.3034 | 3.1774 | 3.1774 | 4.1692 | 4.1692 | 3.3060 | 3.1845 | 3.3060 | 3.1845 | S2 | 2.3034 | 3.5214 | 1.9076 | 3.8005 | 2.4432 | 4.6805 | 2.4890 | 2.4742 | 4.2822 | 3.1257 | S3 | 2.3034 | 3.5214 | 3.8005 | 1.9076 | 4.6805 | 2.4432 | 4.2822 | 3.1257 | 2.4890 | 2.4742 | C4 | 3.1774 | 1.9076 | 3.8005 | 4.6952 | 1.0917 | 5.3418 | 1.0882 | 1.0902 | 5.4242 | 4.2020 | C5 | 3.1774 | 3.8005 | 1.9076 | 4.6952 | 5.3418 | 1.0917 | 5.4242 | 4.2020 | 1.0882 | 1.0902 | H6 | 4.1692 | 2.4432 | 4.6805 | 1.0917 | 5.3418 | 5.9008 | 1.7973 | 1.7950 | 6.1358 | 4.6977 | H7 | 4.1692 | 4.6805 | 2.4432 | 5.3418 | 1.0917 | 5.9008 | 6.1358 | 4.6977 | 1.7973 | 1.7950 | H8 | 3.3060 | 2.4890 | 4.2822 | 1.0882 | 5.4242 | 1.7973 | 6.1358 | 1.8016 | 6.0478 | 5.0396 | H9 | 3.1845 | 2.4742 | 3.1257 | 1.0902 | 4.2020 | 1.7950 | 4.6977 | 1.8016 | 5.0396 | 3.8802 | H10 | 3.3060 | 4.2822 | 2.4890 | 5.4242 | 1.0882 | 6.1358 | 1.7973 | 6.0478 | 5.0396 | 1.8016 | H11 | 3.1845 | 3.1257 | 2.4742 | 4.2020 | 1.0902 | 4.6977 | 1.7950 | 5.0396 | 3.8802 | 1.8016 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 97.525 | S1 | S3 | C5 | 97.525 | |
| S2 | S1 | S3 | 99.704 | S2 | C4 | H6 | 105.857 | |
| S2 | C4 | H8 | 109.294 | S2 | C4 | H9 | 108.122 | |
| S3 | C5 | H7 | 105.857 | S3 | C5 | H10 | 109.294 | |
| S3 | C5 | H11 | 108.122 | H6 | C4 | H8 | 111.066 | |
| H6 | C4 | H9 | 110.704 | H7 | C5 | H10 | 111.066 | |
| H7 | C5 | H11 | 110.704 | H8 | C4 | H9 | 111.582 | |
| H10 | C5 | H11 | 111.582 |