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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 | -835.751961 |
| Energy at 298.15K | |
| HF Energy | -835.272887 |
| Nuclear repulsion energy | 147.982888 |
| 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 | 3152 | 3041 | ||||
| 2 | A | 3141 | 3030 | ||||
| 3 | A | 3052 | 2944 | ||||
| 4 | A | 2702 | 2606 | ||||
| 5 | A | 1478 | 1426 | ||||
| 6 | A | 1459 | 1408 | ||||
| 7 | A | 1395 | 1346 | ||||
| 8 | A | 1006 | 970 | ||||
| 9 | A | 997 | 962 | ||||
| 10 | A | 888 | 857 | ||||
| 11 | A | 726 | 700 | ||||
| 12 | A | 488 | 471 | ||||
| 13 | A | 305 | 295 | ||||
| 14 | A | 244 | 235 | ||||
| 15 | A | 194 | 188 |
| A | B | C |
|---|---|---|
| 0.53874 | 0.14592 | 0.12026 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.619 | 0.712 | -0.006 |
| S2 | -0.499 | -0.719 | 0.014 |
| S3 | 1.358 | 0.240 | -0.087 |
| H4 | 1.549 | 0.435 | 1.229 |
| H5 | -1.450 | 1.327 | -0.894 |
| H6 | -2.638 | 0.310 | -0.033 |
| H7 | -1.498 | 1.322 | 0.894 |
| C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8176 | 3.0148 | 3.4107 | 1.0933 | 1.0963 | 1.0939 | S2 | 1.8176 | 2.0926 | 2.6458 | 2.4322 | 2.3745 | 2.4375 | S3 | 3.0148 | 2.0926 | 1.3434 | 3.1171 | 3.9970 | 3.2076 | H4 | 3.4107 | 2.6458 | 1.3434 | 3.7807 | 4.3746 | 3.1908 | H5 | 1.0933 | 2.4322 | 3.1171 | 3.7807 | 1.7850 | 1.7888 | H6 | 1.0963 | 2.3745 | 3.9970 | 4.3746 | 1.7850 | 1.7846 | H7 | 1.0939 | 2.4375 | 3.2076 | 3.1908 | 1.7888 | 1.7846 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | S3 | 100.651 | S2 | C1 | H5 | 110.885 | |
| S2 | C1 | H6 | 106.514 | S2 | C1 | H7 | 111.249 | |
| S2 | S3 | H4 | 98.348 | H5 | C1 | H6 | 109.218 | |
| H5 | C1 | H7 | 109.750 | H6 | C1 | H7 | 109.144 |