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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 | -644.204390 |
| Energy at 298.15K | |
| HF Energy | -643.863007 |
| Nuclear repulsion energy | 277.069641 |
| 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' | 3553 | 3553 | 33.73 | |||
| 2 | A' | 3201 | 3201 | 0.72 | |||
| 3 | A' | 3098 | 3098 | 0.89 | |||
| 4 | A' | 1671 | 1671 | 49.53 | |||
| 5 | A' | 1490 | 1490 | 7.83 | |||
| 6 | A' | 1399 | 1399 | 16.49 | |||
| 7 | A' | 1136 | 1136 | 194.68 | |||
| 8 | A' | 1019 | 1019 | 23.02 | |||
| 9 | A' | 898 | 898 | 123.78 | |||
| 10 | A' | 730 | 730 | 18.24 | |||
| 11 | A' | 682 | 682 | 250.68 | |||
| 12 | A' | 495 | 495 | 46.68 | |||
| 13 | A' | 470 | 470 | 12.36 | |||
| 14 | A' | 297 | 297 | 4.79 | |||
| 15 | A" | 3660 | 3660 | 39.81 | |||
| 16 | A" | 3211 | 3211 | 1.04 | |||
| 17 | A" | 1487 | 1487 | 4.08 | |||
| 18 | A" | 1360 | 1360 | 242.54 | |||
| 19 | A" | 1132 | 1132 | 4.18 | |||
| 20 | A" | 1003 | 1003 | 0.79 | |||
| 21 | A" | 402 | 402 | 0.06 | |||
| 22 | A" | 331 | 331 | 2.88 | |||
| 23 | A" | 229 | 229 | 0.58 | |||
| 24 | A" | 175 | 175 | 43.10 |
| A | B | C |
|---|---|---|
| 0.15585 | 0.14485 | 0.14243 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.675 | -0.056 | 0.000 |
| S2 | 0.110 | -0.138 | 0.000 |
| N3 | 0.531 | 1.492 | 0.000 |
| O4 | 0.531 | -0.700 | 1.275 |
| O5 | 0.531 | -0.700 | -1.275 |
| H6 | -2.038 | -1.081 | 0.000 |
| H7 | -2.002 | 0.465 | 0.896 |
| H8 | -2.002 | 0.465 | -0.896 |
| H9 | 1.053 | 1.722 | 0.836 |
| H10 | 1.053 | 1.722 | -0.836 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7868 | 2.6954 | 2.6287 | 2.6287 | 1.0881 | 1.0867 | 1.0867 | 3.3617 | 3.3617 | S2 | 1.7868 | 1.6838 | 1.4563 | 1.4563 | 2.3465 | 2.3718 | 2.3718 | 2.2465 | 2.2465 | N3 | 2.6954 | 1.6838 | 2.5367 | 2.5367 | 3.6371 | 2.8767 | 2.8767 | 1.0118 | 1.0118 | O4 | 2.6287 | 1.4563 | 2.5367 | 2.5509 | 2.8941 | 2.8139 | 3.5341 | 2.5164 | 3.2555 | O5 | 2.6287 | 1.4563 | 2.5367 | 2.5509 | 2.8941 | 3.5341 | 2.8139 | 3.2555 | 2.5164 | H6 | 1.0881 | 2.3465 | 3.6371 | 2.8941 | 2.8941 | 1.7876 | 1.7876 | 4.2561 | 4.2561 | H7 | 1.0867 | 2.3718 | 2.8767 | 2.8139 | 3.5341 | 1.7876 | 1.7921 | 3.3037 | 3.7298 | H8 | 1.0867 | 2.3718 | 2.8767 | 3.5341 | 2.8139 | 1.7876 | 1.7921 | 3.7298 | 3.3037 | H9 | 3.3617 | 2.2465 | 1.0118 | 2.5164 | 3.2555 | 4.2561 | 3.3037 | 3.7298 | 1.6722 | H10 | 3.3617 | 2.2465 | 1.0118 | 3.2555 | 2.5164 | 4.2561 | 3.7298 | 3.3037 | 1.6722 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.866 | C1 | S2 | O4 | 107.867 | |
| C1 | S2 | O5 | 107.867 | S2 | C1 | H6 | 106.882 | |
| S2 | C1 | H7 | 108.806 | S2 | C1 | H8 | 108.806 | |
| S2 | N3 | H9 | 110.408 | S2 | N3 | H10 | 110.408 | |
| N3 | S2 | O4 | 107.549 | N3 | S2 | O5 | 107.549 | |
| O4 | S2 | O5 | 122.284 | H6 | C1 | H7 | 110.561 | |
| H6 | C1 | H8 | 110.561 | H7 | C1 | H8 | 111.100 | |
| H9 | N3 | H10 | 111.451 |