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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 | -624.531058 |
| Energy at 298.15K | -624.537288 |
| Nuclear repulsion energy | 281.989729 |
| 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' | 3241 | 3151 | 0.48 | |||
| 2 | A' | 3218 | 3129 | 2.50 | |||
| 3 | A' | 3125 | 3038 | 7.80 | |||
| 4 | A' | 1675 | 1629 | 10.08 | |||
| 5 | A' | 1458 | 1417 | 25.22 | |||
| 6 | A' | 1303 | 1267 | 8.65 | |||
| 7 | A' | 1058 | 1029 | 65.71 | |||
| 8 | A' | 1037 | 1008 | 0.11 | |||
| 9 | A' | 985 | 958 | 2.12 | |||
| 10 | A' | 807 | 785 | 16.05 | |||
| 11 | A' | 708 | 689 | 74.57 | |||
| 12 | A' | 577 | 561 | 0.76 | |||
| 13 | A' | 495 | 481 | 2.05 | |||
| 14 | A' | 316 | 307 | 6.87 | |||
| 15 | A' | 234 | 227 | 3.44 | |||
| 16 | A' | 102 | 99 | 0.45 | |||
| 17 | A" | 3239 | 3150 | 2.17 | |||
| 18 | A" | 3217 | 3128 | 0.78 | |||
| 19 | A" | 3124 | 3037 | 9.78 | |||
| 20 | A" | 1667 | 1621 | 20.97 | |||
| 21 | A" | 1453 | 1413 | 4.88 | |||
| 22 | A" | 1284 | 1249 | 29.82 | |||
| 23 | A" | 1053 | 1024 | 42.40 | |||
| 24 | A" | 1029 | 1000 | 19.31 | |||
| 25 | A" | 983 | 956 | 3.89 | |||
| 26 | A" | 619 | 602 | 22.55 | |||
| 27 | A" | 574 | 558 | 3.52 | |||
| 28 | A" | 453 | 441 | 0.58 | |||
| 29 | A" | 292 | 284 | 18.08 | |||
| 30 | A" | 168 | 163 | 0.85 |
| A | B | C |
|---|---|---|
| 0.14330 | 0.07480 | 0.06879 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.619 | -0.638 | 0.000 |
| O2 | 1.331 | 0.866 | 0.000 |
| C3 | -0.647 | -0.513 | 1.400 |
| C4 | -0.647 | -0.513 | -1.400 |
| C5 | -0.647 | 0.642 | 2.056 |
| C6 | -0.647 | 0.642 | -2.056 |
| H7 | -1.260 | -1.392 | 1.570 |
| H8 | -1.260 | -1.392 | -1.570 |
| H9 | -1.311 | 0.847 | 2.892 |
| H10 | -1.311 | 0.847 | -2.892 |
| H11 | 0.058 | 1.412 | 1.734 |
| H12 | 0.058 | 1.412 | -1.734 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.6634 | 1.8912 | 1.8912 | 2.7328 | 2.7328 | 2.5618 | 2.5618 | 3.7806 | 3.7806 | 2.7424 | 2.7424 | O2 | 1.6634 | 2.7879 | 2.7879 | 2.8618 | 2.8618 | 3.7781 | 3.7781 | 3.9172 | 3.9172 | 2.2192 | 2.2192 | C3 | 1.8912 | 2.7879 | 2.7996 | 1.3291 | 3.6443 | 1.0850 | 3.1571 | 2.1259 | 4.5510 | 2.0772 | 3.7445 | C4 | 1.8912 | 2.7879 | 2.7996 | 3.6443 | 1.3291 | 3.1571 | 1.0850 | 4.5510 | 2.1259 | 3.7445 | 2.0772 | C5 | 2.7328 | 2.8618 | 1.3291 | 3.6443 | 4.1128 | 2.1798 | 4.2030 | 1.0870 | 4.9969 | 1.0923 | 3.9310 | C6 | 2.7328 | 2.8618 | 3.6443 | 1.3291 | 4.1128 | 4.2030 | 2.1798 | 4.9969 | 1.0870 | 3.9310 | 1.0923 | H7 | 2.5618 | 3.7781 | 1.0850 | 3.1571 | 2.1798 | 4.2030 | 3.1398 | 2.6012 | 4.9927 | 3.1026 | 4.5291 | H8 | 2.5618 | 3.7781 | 3.1571 | 1.0850 | 4.2030 | 2.1798 | 3.1398 | 4.9927 | 2.6012 | 4.5291 | 3.1026 | H9 | 3.7806 | 3.9172 | 2.1259 | 4.5510 | 1.0870 | 4.9969 | 2.6012 | 4.9927 | 5.7839 | 1.8800 | 4.8568 | H10 | 3.7806 | 3.9172 | 4.5510 | 2.1259 | 4.9969 | 1.0870 | 4.9927 | 2.6012 | 5.7839 | 4.8568 | 1.8800 | H11 | 2.7424 | 2.2192 | 2.0772 | 3.7445 | 1.0923 | 3.9310 | 3.1026 | 4.5291 | 1.8800 | 4.8568 | 3.4672 | H12 | 2.7424 | 2.2192 | 3.7445 | 2.0772 | 3.9310 | 1.0923 | 4.5291 | 3.1026 | 4.8568 | 1.8800 | 3.4672 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 115.010 | S1 | C3 | H7 | 116.158 | |
| S1 | C4 | C6 | 115.010 | S1 | C4 | H8 | 116.158 | |
| O2 | S1 | C3 | 103.129 | O2 | S1 | C4 | 103.129 | |
| C3 | S1 | C4 | 95.494 | C3 | C5 | H9 | 122.941 | |
| C3 | C5 | H11 | 117.822 | C4 | C6 | H10 | 122.941 | |
| C4 | C6 | H12 | 117.822 | C5 | C3 | H7 | 128.823 | |
| C6 | C4 | H8 | 128.823 | H9 | C5 | H11 | 119.236 | |
| H10 | C6 | H12 | 119.236 |