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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 | -643.183432 |
| Energy at 298.15K | -643.191271 |
| HF Energy | -642.384871 |
| Nuclear repulsion energy | 276.676127 |
| 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' | 3533 | 3331 | 45.23 | |||
| 2 | A' | 3252 | 3066 | 0.02 | |||
| 3 | A' | 3138 | 2959 | 0.01 | |||
| 4 | A' | 1653 | 1558 | 52.18 | |||
| 5 | A' | 1517 | 1431 | 7.30 | |||
| 6 | A' | 1428 | 1347 | 18.13 | |||
| 7 | A' | 1179 | 1112 | 185.15 | |||
| 8 | A' | 1042 | 983 | 24.50 | |||
| 9 | A' | 928 | 875 | 121.51 | |||
| 10 | A' | 765 | 721 | 18.07 | |||
| 11 | A' | 720 | 679 | 267.19 | |||
| 12 | A' | 506 | 477 | 42.52 | |||
| 13 | A' | 480 | 453 | 21.01 | |||
| 14 | A' | 298 | 281 | 4.77 | |||
| 15 | A" | 3651 | 3443 | 54.33 | |||
| 16 | A" | 3261 | 3075 | 0.06 | |||
| 17 | A" | 1517 | 1431 | 2.22 | |||
| 18 | A" | 1405 | 1325 | 243.04 | |||
| 19 | A" | 1135 | 1071 | 2.54 | |||
| 20 | A" | 1027 | 969 | 1.18 | |||
| 21 | A" | 404 | 381 | 0.00 | |||
| 22 | A" | 332 | 314 | 4.14 | |||
| 23 | A" | 244 | 230 | 0.54 | |||
| 24 | A" | 161 | 152 | 49.02 |
| A | B | C |
|---|---|---|
| 0.15511 | 0.14532 | 0.14217 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.667 | -0.054 | 0.000 |
| S2 | 0.107 | -0.136 | 0.000 |
| N3 | 0.530 | 1.493 | 0.000 |
| O4 | 0.530 | -0.702 | 1.282 |
| O5 | 0.530 | -0.702 | -1.282 |
| H6 | -2.038 | -1.080 | 0.000 |
| H7 | -1.997 | 0.470 | 0.897 |
| H8 | -1.997 | 0.470 | -0.897 |
| H9 | 1.068 | 1.706 | 0.839 |
| H10 | 1.068 | 1.706 | -0.839 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7759 | 2.6874 | 2.6256 | 2.6256 | 1.0912 | 1.0897 | 1.0897 | 3.3585 | 3.3585 | S2 | 1.7759 | 1.6834 | 1.4641 | 1.4641 | 2.3429 | 2.3655 | 2.3655 | 2.2404 | 2.2404 | N3 | 2.6874 | 1.6834 | 2.5422 | 2.5422 | 3.6354 | 2.8701 | 2.8701 | 1.0190 | 1.0190 | O4 | 2.6256 | 1.4641 | 2.5422 | 2.5641 | 2.8950 | 2.8118 | 3.5366 | 2.5062 | 3.2535 | O5 | 2.6256 | 1.4641 | 2.5422 | 2.5641 | 2.8950 | 3.5366 | 2.8118 | 3.2535 | 2.5062 | H6 | 1.0912 | 2.3429 | 3.6354 | 2.8950 | 2.8950 | 1.7913 | 1.7913 | 4.2553 | 4.2553 | H7 | 1.0897 | 2.3655 | 2.8701 | 2.8118 | 3.5366 | 1.7913 | 1.7945 | 3.3046 | 3.7326 | H8 | 1.0897 | 2.3655 | 2.8701 | 3.5366 | 2.8118 | 1.7913 | 1.7945 | 3.7326 | 3.3046 | H9 | 3.3585 | 2.2404 | 1.0190 | 2.5062 | 3.2535 | 4.2553 | 3.3046 | 3.7326 | 1.6787 | H10 | 3.3585 | 2.2404 | 1.0190 | 3.2535 | 2.5062 | 4.2553 | 3.7326 | 3.3046 | 1.6787 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 101.918 | C1 | S2 | O4 | 107.877 | |
| C1 | S2 | O5 | 107.877 | S2 | C1 | H6 | 107.182 | |
| S2 | C1 | H7 | 108.911 | S2 | C1 | H8 | 108.911 | |
| S2 | N3 | H9 | 109.534 | S2 | N3 | H10 | 109.534 | |
| N3 | S2 | O4 | 107.537 | N3 | S2 | O5 | 107.537 | |
| O4 | S2 | O5 | 122.252 | H6 | C1 | H7 | 110.443 | |
| H6 | C1 | H8 | 110.443 | H7 | C1 | H8 | 110.852 | |
| H9 | N3 | H10 | 110.912 |