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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -835.712750 |
| Energy at 298.15K | |
| HF Energy | -835.262433 |
| Nuclear repulsion energy | 147.804351 |
| 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 | 3137 | 3020 | ||||
| 2 | A | 3124 | 3007 | ||||
| 3 | A | 3035 | 2922 | ||||
| 4 | A | 2546 | 2451 | ||||
| 5 | A | 1496 | 1440 | ||||
| 6 | A | 1479 | 1424 | ||||
| 7 | A | 1405 | 1353 | ||||
| 8 | A | 1012 | 974 | ||||
| 9 | A | 1008 | 970 | ||||
| 10 | A | 899 | 866 | ||||
| 11 | A | 720 | 694 | ||||
| 12 | A | 487 | 469 | ||||
| 13 | A | 308 | 296 | ||||
| 14 | A | 243 | 234 | ||||
| 15 | A | 188 | 181 |
| A | B | C |
|---|---|---|
| 0.53889 | 0.14545 | 0.12000 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.624 | 0.711 | -0.005 |
| S2 | -0.498 | -0.719 | 0.015 |
| S3 | 1.358 | 0.241 | -0.088 |
| H4 | 1.572 | 0.435 | 1.237 |
| H5 | -1.451 | 1.330 | -0.889 |
| H6 | -2.642 | 0.306 | -0.042 |
| H7 | -1.512 | 1.316 | 0.900 |
| C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8201 | 3.0201 | 3.4399 | 1.0934 | 1.0965 | 1.0941 | S2 | 1.8201 | 2.0923 | 2.6666 | 2.4336 | 2.3776 | 2.4402 | S3 | 3.0201 | 2.0923 | 1.3566 | 3.1173 | 4.0014 | 3.2202 | H4 | 3.4399 | 2.6666 | 1.3566 | 3.8027 | 4.4060 | 3.2251 | H5 | 1.0934 | 2.4336 | 3.1173 | 3.8027 | 1.7848 | 1.7899 | H6 | 1.0965 | 2.3776 | 4.0014 | 4.4060 | 1.7848 | 1.7845 | H7 | 1.0941 | 2.4402 | 3.2202 | 3.2251 | 1.7899 | 1.7845 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | S3 | 100.826 | S2 | C1 | H5 | 110.815 | |
| S2 | C1 | H6 | 106.568 | S2 | C1 | H7 | 111.266 | |
| S2 | S3 | H4 | 99.049 | H5 | C1 | H6 | 109.187 | |
| H5 | C1 | H7 | 109.818 | H6 | C1 | H7 | 109.104 |