| |
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 | -640.800504 |
| Energy at 298.15K | -640.808233 |
| HF Energy | -640.598273 |
| Nuclear repulsion energy | 277.483085 |
| 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' | 3515 | 3515 | 41.13 | |||
| 2 | A' | 3184 | 3184 | 1.98 | |||
| 3 | A' | 3101 | 3101 | 0.93 | |||
| 4 | A' | 1658 | 1658 | 60.85 | |||
| 5 | A' | 1547 | 1547 | 7.51 | |||
| 6 | A' | 1460 | 1460 | 17.23 | |||
| 7 | A' | 1175 | 1175 | 172.20 | |||
| 8 | A' | 1048 | 1048 | 29.31 | |||
| 9 | A' | 922 | 922 | 209.31 | |||
| 10 | A' | 756 | 756 | 45.65 | |||
| 11 | A' | 518 | 518 | 109.16 | |||
| 12 | A' | 480 | 480 | 31.43 | |||
| 13 | A' | 419 | 419 | 231.39 | |||
| 14 | A' | 309 | 309 | 0.43 | |||
| 15 | A" | 3646 | 3646 | 49.16 | |||
| 16 | A" | 3195 | 3195 | 2.63 | |||
| 17 | A" | 1549 | 1549 | 3.96 | |||
| 18 | A" | 1417 | 1417 | 196.66 | |||
| 19 | A" | 1077 | 1077 | 3.31 | |||
| 20 | A" | 1021 | 1021 | 0.00 | |||
| 21 | A" | 427 | 427 | 0.63 | |||
| 22 | A" | 338 | 338 | 2.39 | |||
| 23 | A" | 248 | 248 | 0.00 | |||
| 24 | A" | 175 | 175 | 13.52 |
| A | B | C |
|---|---|---|
| 0.15512 | 0.14633 | 0.14364 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.659 | -0.054 | 0.000 |
| S2 | 0.117 | -0.136 | 0.000 |
| N3 | 0.538 | 1.457 | 0.000 |
| O4 | 0.538 | -0.705 | 1.279 |
| O5 | 0.538 | -0.705 | -1.279 |
| H6 | -2.054 | -1.072 | 0.000 |
| H7 | -2.003 | 0.469 | 0.893 |
| H8 | -2.003 | 0.469 | -0.893 |
| H9 | 0.882 | 1.856 | 0.868 |
| H10 | 0.882 | 1.856 | -0.868 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7779 | 2.6674 | 2.6245 | 2.6245 | 1.0916 | 1.0902 | 1.0902 | 3.2954 | 3.2954 | S2 | 1.7779 | 1.6482 | 1.4615 | 1.4615 | 2.3642 | 2.3784 | 2.3784 | 2.3038 | 2.3038 | N3 | 2.6674 | 1.6482 | 2.5118 | 2.5118 | 3.6221 | 2.8697 | 2.8697 | 1.0148 | 1.0148 | O4 | 2.6245 | 1.4615 | 2.5118 | 2.5571 | 2.9140 | 2.8259 | 3.5427 | 2.6165 | 3.3591 | O5 | 2.6245 | 1.4615 | 2.5118 | 2.5571 | 2.9140 | 3.5427 | 2.8259 | 3.3591 | 2.6165 | H6 | 1.0916 | 2.3642 | 3.6221 | 2.9140 | 2.9140 | 1.7812 | 1.7812 | 4.2364 | 4.2364 | H7 | 1.0902 | 2.3784 | 2.8697 | 2.8259 | 3.5427 | 1.7812 | 1.7853 | 3.2014 | 3.6534 | H8 | 1.0902 | 2.3784 | 2.8697 | 3.5427 | 2.8259 | 1.7812 | 1.7853 | 3.6534 | 3.2014 | H9 | 3.2954 | 2.3038 | 1.0148 | 2.6165 | 3.3591 | 4.2364 | 3.2014 | 3.6534 | 1.7355 | H10 | 3.2954 | 2.3038 | 1.0148 | 3.3591 | 2.6165 | 4.2364 | 3.6534 | 3.2014 | 1.7355 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.190 | C1 | S2 | O4 | 107.827 | |
| C1 | S2 | O5 | 107.827 | S2 | C1 | H6 | 108.575 | |
| S2 | C1 | H7 | 109.708 | S2 | C1 | H8 | 109.708 | |
| S2 | N3 | H9 | 117.814 | S2 | N3 | H10 | 117.814 | |
| N3 | S2 | O4 | 107.600 | N3 | S2 | O5 | 107.600 | |
| O4 | S2 | O5 | 122.044 | H6 | C1 | H7 | 109.447 | |
| H6 | C1 | H8 | 109.447 | H7 | C1 | H8 | 109.934 | |
| H9 | N3 | H10 | 117.530 |