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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -644.073554 |
| Energy at 298.15K | -644.081312 |
| HF Energy | -643.789138 |
| Nuclear repulsion energy | 276.232206 |
| 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' | 3549 | 3549 | 36.20 | |||
| 2 | A' | 3229 | 3229 | 0.26 | |||
| 3 | A' | 3119 | 3119 | 0.14 | |||
| 4 | A' | 1617 | 1617 | 42.38 | |||
| 5 | A' | 1493 | 1493 | 6.06 | |||
| 6 | A' | 1397 | 1397 | 11.00 | |||
| 7 | A' | 1144 | 1144 | 174.74 | |||
| 8 | A' | 1016 | 1016 | 22.69 | |||
| 9 | A' | 902 | 902 | 114.66 | |||
| 10 | A' | 735 | 735 | 23.08 | |||
| 11 | A' | 690 | 690 | 239.42 | |||
| 12 | A' | 492 | 492 | 39.76 | |||
| 13 | A' | 470 | 470 | 19.39 | |||
| 14 | A' | 293 | 293 | 4.74 | |||
| 15 | A" | 3666 | 3666 | 45.68 | |||
| 16 | A" | 3237 | 3237 | 0.52 | |||
| 17 | A" | 1494 | 1494 | 1.97 | |||
| 18 | A" | 1368 | 1368 | 218.87 | |||
| 19 | A" | 1108 | 1108 | 3.46 | |||
| 20 | A" | 1002 | 1002 | 1.04 | |||
| 21 | A" | 395 | 395 | 0.01 | |||
| 22 | A" | 325 | 325 | 3.42 | |||
| 23 | A" | 232 | 232 | 0.63 | |||
| 24 | A" | 168 | 168 | 45.28 |
| A | B | C |
|---|---|---|
| 0.15479 | 0.14429 | 0.14160 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.677 | -0.054 | 0.000 |
| S2 | 0.108 | -0.136 | 0.000 |
| N3 | 0.532 | 1.499 | 0.000 |
| O4 | 0.532 | -0.703 | 1.282 |
| O5 | 0.532 | -0.703 | -1.282 |
| H6 | -2.041 | -1.080 | 0.000 |
| H7 | -2.004 | 0.467 | 0.896 |
| H8 | -2.004 | 0.467 | -0.896 |
| H9 | 1.071 | 1.701 | 0.836 |
| H10 | 1.071 | 1.701 | -0.836 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7861 | 2.7003 | 2.6352 | 2.6352 | 1.0882 | 1.0869 | 1.0869 | 3.3657 | 3.3657 | S2 | 1.7861 | 1.6888 | 1.4646 | 1.4646 | 2.3466 | 2.3716 | 2.3716 | 2.2360 | 2.2360 | N3 | 2.7003 | 1.6888 | 2.5478 | 2.5478 | 3.6428 | 2.8810 | 2.8810 | 1.0147 | 1.0147 | O4 | 2.6352 | 1.4646 | 2.5478 | 2.5631 | 2.8993 | 2.8201 | 3.5418 | 2.5037 | 3.2487 | O5 | 2.6352 | 1.4646 | 2.5478 | 2.5631 | 2.8993 | 3.5418 | 2.8201 | 3.2487 | 2.5037 | H6 | 1.0882 | 2.3466 | 3.6428 | 2.8993 | 2.8993 | 1.7879 | 1.7879 | 4.2558 | 4.2558 | H7 | 1.0869 | 2.3716 | 2.8810 | 2.8201 | 3.5418 | 1.7879 | 1.7916 | 3.3135 | 3.7383 | H8 | 1.0869 | 2.3716 | 2.8810 | 3.5418 | 2.8201 | 1.7879 | 1.7916 | 3.7383 | 3.3135 | H9 | 3.3657 | 2.2360 | 1.0147 | 2.5037 | 3.2487 | 4.2558 | 3.3135 | 3.7383 | 1.6721 | H10 | 3.3657 | 2.2360 | 1.0147 | 3.2487 | 2.5037 | 4.2558 | 3.7383 | 3.3135 | 1.6721 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.956 | C1 | S2 | O4 | 107.909 | |
| C1 | S2 | O5 | 107.909 | S2 | C1 | H6 | 106.933 | |
| S2 | C1 | H7 | 108.828 | S2 | C1 | H8 | 108.828 | |
| S2 | N3 | H9 | 109.047 | S2 | N3 | H10 | 109.047 | |
| N3 | S2 | O4 | 107.583 | N3 | S2 | O5 | 107.583 | |
| O4 | S2 | O5 | 122.091 | H6 | C1 | H7 | 110.565 | |
| H6 | C1 | H8 | 110.565 | H7 | C1 | H8 | 111.003 | |
| H9 | N3 | H10 | 110.965 |