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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 | -628.525745 |
| Energy at 298.15K | -628.532823 |
| Nuclear repulsion energy | 291.263644 |
| 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' | 3429 | 3429 | 0.88 | |||
| 2 | A' | 3364 | 3364 | 9.80 | |||
| 3 | A' | 3329 | 3329 | 2.58 | |||
| 4 | A' | 1837 | 1837 | 0.02 | |||
| 5 | A' | 1537 | 1537 | 14.06 | |||
| 6 | A' | 1403 | 1403 | 0.59 | |||
| 7 | A' | 1150 | 1150 | 60.45 | |||
| 8 | A' | 1114 | 1114 | 71.28 | |||
| 9 | A' | 1092 | 1092 | 36.42 | |||
| 10 | A' | 1089 | 1089 | 10.86 | |||
| 11 | A' | 793 | 793 | 74.82 | |||
| 12 | A' | 709 | 709 | 9.51 | |||
| 13 | A' | 535 | 535 | 3.19 | |||
| 14 | A' | 332 | 332 | 4.78 | |||
| 15 | A' | 223 | 223 | 3.85 | |||
| 16 | A' | 98 | 98 | 1.20 | |||
| 17 | A" | 3429 | 3429 | 2.58 | |||
| 18 | A" | 3358 | 3358 | 9.66 | |||
| 19 | A" | 3328 | 3328 | 5.68 | |||
| 20 | A" | 1827 | 1827 | 0.08 | |||
| 21 | A" | 1534 | 1534 | 6.00 | |||
| 22 | A" | 1386 | 1386 | 12.23 | |||
| 23 | A" | 1112 | 1112 | 30.75 | |||
| 24 | A" | 1093 | 1093 | 1.81 | |||
| 25 | A" | 1080 | 1080 | 19.21 | |||
| 26 | A" | 744 | 744 | 15.39 | |||
| 27 | A" | 624 | 624 | 3.57 | |||
| 28 | A" | 529 | 529 | 19.59 | |||
| 29 | A" | 275 | 275 | 8.19 | |||
| 30 | A" | 162 | 162 | 0.61 |
| A | B | C |
|---|---|---|
| 0.16379 | 0.07522 | 0.06629 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.571 | -0.495 | 0.000 |
| O2 | 1.278 | 0.810 | 0.000 |
| C3 | -0.602 | -0.472 | 1.341 |
| C4 | -0.602 | -0.472 | -1.341 |
| C5 | -0.602 | 0.508 | 2.220 |
| C6 | -0.602 | 0.508 | -2.220 |
| H7 | -1.245 | -1.337 | 1.400 |
| H8 | -1.245 | -1.337 | -1.400 |
| H9 | -1.280 | 0.502 | 3.059 |
| H10 | -1.280 | 0.502 | -3.059 |
| H11 | 0.075 | 1.338 | 2.120 |
| H12 | 0.075 | 1.338 | -2.120 |
| S1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 1.4835 | 1.7820 | 1.7820 | 2.7040 | 2.7040 | 2.4430 | 2.4430 | 3.7113 | 3.7113 | 2.8459 | 2.8459 | O2 | 1.4835 | 2.6414 | 2.6414 | 2.9253 | 2.9253 | 3.5964 | 3.5964 | 3.9990 | 3.9990 | 2.4939 | 2.4939 | C3 | 1.7820 | 2.6414 | 2.6818 | 1.3166 | 3.6936 | 1.0790 | 2.9449 | 2.0877 | 4.5568 | 2.0843 | 3.9641 | C4 | 1.7820 | 2.6414 | 2.6818 | 3.6936 | 1.3166 | 2.9449 | 1.0790 | 4.5568 | 2.0877 | 3.9641 | 2.0843 | C5 | 2.7040 | 2.9253 | 1.3166 | 3.6936 | 4.4408 | 2.1185 | 4.1135 | 1.0778 | 5.3224 | 1.0769 | 4.4707 | C6 | 2.7040 | 2.9253 | 3.6936 | 1.3166 | 4.4408 | 4.1135 | 2.1185 | 5.3224 | 1.0778 | 4.4707 | 1.0769 | H7 | 2.4430 | 3.5964 | 1.0790 | 2.9449 | 2.1185 | 4.1135 | 2.7998 | 2.4765 | 4.8229 | 3.0690 | 4.6140 | H8 | 2.4430 | 3.5964 | 2.9449 | 1.0790 | 4.1135 | 2.1185 | 2.7998 | 4.8229 | 2.4765 | 4.6140 | 3.0690 | H9 | 3.7113 | 3.9990 | 2.0877 | 4.5568 | 1.0778 | 5.3224 | 2.4765 | 4.8229 | 6.1175 | 1.8487 | 5.4179 | H10 | 3.7113 | 3.9990 | 4.5568 | 2.0877 | 5.3224 | 1.0778 | 4.8229 | 2.4765 | 6.1175 | 5.4179 | 1.8487 | H11 | 2.8459 | 2.4939 | 2.0843 | 3.9641 | 1.0769 | 4.4707 | 3.0690 | 4.6140 | 1.8487 | 5.4179 | 4.2396 | H12 | 2.8459 | 2.4939 | 3.9641 | 2.0843 | 4.4707 | 1.0769 | 4.6140 | 3.0690 | 5.4179 | 1.8487 | 4.2396 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | C3 | C5 | 120.795 | S1 | C3 | H7 | 115.055 | |
| S1 | C4 | C6 | 120.795 | S1 | C4 | H8 | 115.055 | |
| O2 | S1 | C3 | 107.624 | O2 | S1 | C4 | 107.624 | |
| C3 | S1 | C4 | 97.612 | C3 | C5 | H9 | 121.039 | |
| C3 | C5 | H11 | 120.779 | C4 | C6 | H10 | 121.039 | |
| C4 | C6 | H12 | 120.779 | C5 | C3 | H7 | 124.036 | |
| C6 | C4 | H8 | 124.036 | H9 | C5 | H11 | 118.182 | |
| H10 | C6 | H12 | 118.182 |