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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 | -835.763064 |
| Energy at 298.15K | |
| HF Energy | -835.277336 |
| Nuclear repulsion energy | 147.481753 |
| 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 | 3168 | 3051 | ||||
| 2 | A | 3156 | 3040 | ||||
| 3 | A | 3062 | 2949 | ||||
| 4 | A | 2671 | 2573 | ||||
| 5 | A | 1483 | 1428 | ||||
| 6 | A | 1453 | 1399 | ||||
| 7 | A | 1388 | 1337 | ||||
| 8 | A | 991 | 955 | ||||
| 9 | A | 986 | 950 | ||||
| 10 | A | 890 | 857 | ||||
| 11 | A | 708 | 682 | ||||
| 12 | A | 501 | 482 | ||||
| 13 | A | 306 | 295 | ||||
| 14 | A | 240 | 231 | ||||
| 15 | A | 182 | 175 |
| A | B | C |
|---|---|---|
| 0.53871 | 0.14426 | 0.11914 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.638 | 0.710 | -0.005 |
| S2 | -0.494 | -0.720 | 0.014 |
| S3 | 1.364 | 0.244 | -0.087 |
| H4 | 1.556 | 0.432 | 1.234 |
| H5 | -1.477 | 1.318 | -0.895 |
| H6 | -2.647 | 0.292 | -0.026 |
| H7 | -1.516 | 1.318 | 0.891 |
| C1 | S2 | S3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8307 | 3.0386 | 3.4372 | 1.0895 | 1.0923 | 1.0900 | S2 | 1.8307 | 2.0958 | 2.6498 | 2.4381 | 2.3791 | 2.4428 | S3 | 3.0386 | 2.0958 | 1.3480 | 3.1429 | 4.0116 | 3.2258 | H4 | 3.4372 | 2.6498 | 1.3480 | 3.8102 | 4.3904 | 3.2161 | H5 | 1.0895 | 2.4381 | 3.1429 | 3.8102 | 1.7816 | 1.7861 | H6 | 1.0923 | 2.3791 | 4.0116 | 4.3904 | 1.7816 | 1.7810 | H7 | 1.0900 | 2.4428 | 3.2258 | 3.2161 | 1.7861 | 1.7810 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | S3 | 101.194 | S2 | C1 | H5 | 110.639 | |
| S2 | C1 | H6 | 106.202 | S2 | C1 | H7 | 110.967 | |
| S2 | S3 | H4 | 98.263 | H5 | C1 | H6 | 109.484 | |
| H5 | C1 | H7 | 110.067 | H6 | C1 | H7 | 109.395 |