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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 | -634.811321 |
| Energy at 298.15K | -634.817323 |
| HF Energy | -634.582669 |
| Nuclear repulsion energy | 252.555152 |
| 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' | 3566 | 3109 | 0.68 | |||
| 2 | A' | 3460 | 3017 | 21.41 | |||
| 3 | A' | 3361 | 2931 | 9.18 | |||
| 4 | A' | 1862 | 1623 | 4.74 | |||
| 5 | A' | 1668 | 1454 | 2.67 | |||
| 6 | A' | 1484 | 1294 | 5.65 | |||
| 7 | A' | 1131 | 986 | 41.85 | |||
| 8 | A' | 1016 | 886 | 11.23 | |||
| 9 | A' | 722 | 629 | 82.55 | |||
| 10 | A' | 693 | 605 | 44.71 | |||
| 11 | A' | 549 | 479 | 157.87 | |||
| 12 | A' | 298 | 260 | 16.50 | |||
| 13 | A' | 259 | 226 | 7.49 | |||
| 14 | A' | 222 | 194 | 2.96 | |||
| 15 | A" | 3657 | 3189 | 13.30 | |||
| 16 | A" | 3571 | 3113 | 0.99 | |||
| 17 | A" | 1672 | 1458 | 2.17 | |||
| 18 | A" | 1183 | 1031 | 1.39 | |||
| 19 | A" | 1024 | 892 | 24.77 | |||
| 20 | A" | 752 | 656 | 57.09 | |||
| 21 | A" | 288 | 252 | 16.54 | |||
| 22 | A" | 208 | 181 | 7.84 | |||
| 23 | A" | 130 | 113 | 31.18 | |||
| 24 | A" | 70 | 61 | 0.02 |
| A | B | C |
|---|---|---|
| 0.12537 | 0.12083 | 0.12080 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.547 | 1.701 | 0.000 |
| S2 | -0.152 | -0.163 | 0.000 |
| N3 | 1.755 | 0.123 | 0.000 |
| O4 | -0.547 | -0.846 | 1.417 |
| O5 | -0.547 | -0.846 | -1.417 |
| H6 | -1.644 | 1.826 | 0.000 |
| H7 | -0.104 | 2.144 | 0.907 |
| H8 | -0.104 | 2.144 | -0.907 |
| H9 | 2.022 | -0.517 | 0.820 |
| H10 | 2.022 | -0.517 | -0.820 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.9048 | 2.7908 | 2.9144 | 2.9144 | 1.1035 | 1.1029 | 1.1029 | 3.4913 | 3.4913 | S2 | 1.9048 | 1.9286 | 1.6217 | 1.6217 | 2.4856 | 2.4797 | 2.4797 | 2.3505 | 2.3505 | N3 | 2.7908 | 1.9286 | 2.8714 | 2.8714 | 3.8012 | 2.8923 | 2.8923 | 1.0735 | 1.0735 | O4 | 2.9144 | 1.6217 | 2.8714 | 2.8333 | 3.2171 | 3.0660 | 3.8133 | 2.6580 | 3.4219 | O5 | 2.9144 | 1.6217 | 2.8714 | 2.8333 | 3.2171 | 3.8133 | 3.0660 | 3.4219 | 2.6580 | H6 | 1.1035 | 2.4856 | 3.8012 | 3.2171 | 3.2171 | 1.8151 | 1.8151 | 4.4267 | 4.4267 | H7 | 1.1029 | 2.4797 | 2.8923 | 3.0660 | 3.8133 | 1.8151 | 1.8144 | 3.4073 | 3.8189 | H8 | 1.1029 | 2.4797 | 2.8923 | 3.8133 | 3.0660 | 1.8151 | 1.8144 | 3.8189 | 3.4073 | H9 | 3.4913 | 2.3505 | 1.0735 | 2.6580 | 3.4219 | 4.4267 | 3.4073 | 3.8189 | 1.6393 | H10 | 3.4913 | 2.3505 | 1.0735 | 3.4219 | 2.6580 | 4.4267 | 3.8189 | 3.4073 | 1.6393 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 93.440 | C1 | S2 | O4 | 111.218 | |
| C1 | S2 | O5 | 111.218 | S2 | C1 | H6 | 108.474 | |
| S2 | C1 | H7 | 108.087 | S2 | C1 | H8 | 108.087 | |
| S2 | N3 | H9 | 99.077 | S2 | N3 | H10 | 99.077 | |
| N3 | S2 | O4 | 107.643 | N3 | S2 | O5 | 107.643 | |
| O4 | S2 | O5 | 121.754 | H6 | C1 | H7 | 110.702 | |
| H6 | C1 | H8 | 110.702 | H7 | C1 | H8 | 110.686 | |
| H9 | N3 | H10 | 99.554 |