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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 | -643.190603 |
| Energy at 298.15K | -643.198709 |
| HF Energy | -642.467528 |
| Nuclear repulsion energy | 281.233949 |
| 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' | 3708 | 3445 | 50.27 | |||
| 2 | A' | 3291 | 3057 | 0.42 | |||
| 3 | A' | 3186 | 2960 | 0.42 | |||
| 4 | A' | 1740 | 1617 | 61.99 | |||
| 5 | A' | 1538 | 1429 | 7.78 | |||
| 6 | A' | 1469 | 1365 | 25.64 | |||
| 7 | A' | 1229 | 1142 | 233.39 | |||
| 8 | A' | 1069 | 993 | 38.48 | |||
| 9 | A' | 962 | 894 | 143.43 | |||
| 10 | A' | 801 | 744 | 20.49 | |||
| 11 | A' | 721 | 670 | 266.71 | |||
| 12 | A' | 541 | 502 | 66.32 | |||
| 13 | A' | 515 | 479 | 20.78 | |||
| 14 | A' | 318 | 295 | 5.47 | |||
| 15 | A" | 3815 | 3545 | 58.38 | |||
| 16 | A" | 3302 | 3068 | 0.73 | |||
| 17 | A" | 1538 | 1429 | 1.28 | |||
| 18 | A" | 1456 | 1353 | 321.49 | |||
| 19 | A" | 1192 | 1108 | 1.33 | |||
| 20 | A" | 1051 | 977 | 1.02 | |||
| 21 | A" | 434 | 403 | 0.02 | |||
| 22 | A" | 357 | 332 | 3.67 | |||
| 23 | A" | 247 | 229 | 1.32 | |||
| 24 | A" | 201 | 186 | 40.85 |
| A | B | C |
|---|---|---|
| 0.16171 | 0.14876 | 0.14627 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -1.656 | -0.070 | 0.000 |
| S2 | 0.108 | -0.131 | 0.000 |
| N3 | 0.528 | 1.466 | 0.000 |
| O4 | 0.528 | -0.686 | 1.251 |
| O5 | 0.528 | -0.686 | -1.251 |
| H6 | -2.010 | -1.094 | 0.000 |
| H7 | -1.989 | 0.445 | 0.892 |
| H8 | -1.989 | 0.445 | -0.892 |
| H9 | 1.025 | 1.719 | 0.833 |
| H10 | 1.025 | 1.719 | -0.833 |
| C1 | S2 | N3 | O4 | O5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.7644 | 2.6697 | 2.5914 | 2.5914 | 1.0837 | 1.0822 | 1.0822 | 3.3284 | 3.3284 | S2 | 1.7644 | 1.6512 | 1.4322 | 1.4322 | 2.3262 | 2.3499 | 2.3499 | 2.2263 | 2.2263 | N3 | 2.6697 | 1.6512 | 2.4896 | 2.4896 | 3.6047 | 2.8590 | 2.8590 | 1.0025 | 1.0025 | O4 | 2.5914 | 1.4322 | 2.4896 | 2.5026 | 2.8589 | 2.7828 | 3.4940 | 2.4912 | 3.2212 | O5 | 2.5914 | 1.4322 | 2.4896 | 2.5026 | 2.8589 | 3.4940 | 2.7828 | 3.2212 | 2.4912 | H6 | 1.0837 | 2.3262 | 3.6047 | 2.8589 | 2.8589 | 1.7785 | 1.7785 | 4.2207 | 4.2207 | H7 | 1.0822 | 2.3499 | 2.8590 | 2.7828 | 3.4940 | 1.7785 | 1.7839 | 3.2726 | 3.6990 | H8 | 1.0822 | 2.3499 | 2.8590 | 3.4940 | 2.7828 | 1.7785 | 1.7839 | 3.6990 | 3.2726 | H9 | 3.3284 | 2.2263 | 1.0025 | 2.4912 | 3.2212 | 4.2207 | 3.2726 | 3.6990 | 1.6665 | H10 | 3.3284 | 2.2263 | 1.0025 | 3.2212 | 2.4912 | 4.2207 | 3.6990 | 3.2726 | 1.6665 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | S2 | N3 | 102.767 | C1 | S2 | O4 | 107.873 | |
| C1 | S2 | O5 | 107.873 | S2 | C1 | H6 | 107.089 | |
| S2 | C1 | H7 | 108.916 | S2 | C1 | H8 | 108.916 | |
| S2 | N3 | H9 | 111.718 | S2 | N3 | H10 | 111.718 | |
| N3 | S2 | O4 | 107.478 | N3 | S2 | O5 | 107.478 | |
| O4 | S2 | O5 | 121.777 | H6 | C1 | H7 | 110.396 | |
| H6 | C1 | H8 | 110.396 | H7 | C1 | H8 | 111.023 | |
| H9 | N3 | H10 | 112.441 |