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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 | C2 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -1272.900458 |
| Energy at 298.15K | -1272.906797 |
| Nuclear repulsion energy | 365.115566 |
| 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 | 3204 | 3034 | 5.19 | |||
| 2 | A | 3192 | 3023 | 0.02 | |||
| 3 | A | 3090 | 2927 | 3.27 | |||
| 4 | A | 1515 | 1435 | 13.20 | |||
| 5 | A | 1498 | 1419 | 9.23 | |||
| 6 | A | 1420 | 1345 | 0.03 | |||
| 7 | A | 1029 | 975 | 6.12 | |||
| 8 | A | 1024 | 970 | 3.46 | |||
| 9 | A | 749 | 709 | 0.15 | |||
| 10 | A | 488 | 462 | 0.44 | |||
| 11 | A | 275 | 260 | 0.28 | |||
| 12 | A | 208 | 197 | 1.02 | |||
| 13 | A | 165 | 156 | 2.43 | |||
| 14 | A | 65 | 61 | 2.35 | |||
| 15 | B | 3204 | 3034 | 3.03 | |||
| 16 | B | 3192 | 3023 | 5.13 | |||
| 17 | B | 3090 | 2927 | 29.51 | |||
| 18 | B | 1513 | 1433 | 14.26 | |||
| 19 | B | 1498 | 1419 | 14.85 | |||
| 20 | B | 1422 | 1347 | 1.68 | |||
| 21 | B | 1029 | 975 | 2.10 | |||
| 22 | B | 1019 | 965 | 23.78 | |||
| 23 | B | 748 | 708 | 1.64 | |||
| 24 | B | 482 | 457 | 14.80 | |||
| 25 | B | 283 | 268 | 1.19 | |||
| 26 | B | 205 | 194 | 0.92 | |||
| 27 | B | 94 | 89 | 3.59 |
| A | B | C |
|---|---|---|
| 0.14995 | 0.04626 | 0.04587 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.078 |
| S2 | 0.000 | 1.658 | -0.161 |
| S3 | 0.000 | -1.658 | -0.161 |
| C4 | 1.741 | 1.717 | -0.636 |
| C5 | -1.741 | -1.717 | -0.636 |
| H6 | 1.870 | 2.593 | -1.274 |
| H7 | -1.870 | -2.593 | -1.274 |
| H8 | 2.378 | 1.814 | 0.242 |
| H9 | 2.014 | 0.825 | -1.198 |
| H10 | -2.378 | -1.814 | 0.242 |
| H11 | -2.014 | -0.825 | -1.198 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0702 | 2.0702 | 2.9866 | 2.9866 | 3.9697 | 3.9697 | 3.1052 | 3.1498 | 3.1052 | 3.1498 | S2 | 2.0702 | 3.3159 | 1.8054 | 3.8274 | 2.3689 | 4.7759 | 2.4166 | 2.4138 | 4.2272 | 3.3612 | S3 | 2.0702 | 3.3159 | 3.8274 | 1.8054 | 4.7759 | 2.3689 | 4.2272 | 3.3612 | 2.4166 | 2.4138 | C4 | 2.9866 | 1.8054 | 3.8274 | 4.8909 | 1.0914 | 5.6594 | 1.0890 | 1.0897 | 5.4957 | 4.5696 | C5 | 2.9866 | 3.8274 | 1.8054 | 4.8909 | 5.6594 | 1.0914 | 5.4957 | 4.5696 | 1.0890 | 1.0897 | H6 | 3.9697 | 2.3689 | 4.7759 | 1.0914 | 5.6594 | 6.3945 | 1.7790 | 1.7756 | 6.3060 | 5.1749 | H7 | 3.9697 | 4.7759 | 2.3689 | 5.6594 | 1.0914 | 6.3945 | 6.3060 | 5.1749 | 1.7790 | 1.7756 | H8 | 3.1052 | 2.4166 | 4.2272 | 1.0890 | 5.4957 | 1.7790 | 6.3060 | 1.7845 | 5.9810 | 5.3223 | H9 | 3.1498 | 2.4138 | 3.3612 | 1.0897 | 4.5696 | 1.7756 | 5.1749 | 1.7845 | 5.3223 | 4.3533 | H10 | 3.1052 | 4.2272 | 2.4166 | 5.4957 | 1.0890 | 6.3060 | 1.7790 | 5.9810 | 5.3223 | 1.7845 | H11 | 3.1498 | 3.3612 | 2.4138 | 4.5696 | 1.0897 | 5.1749 | 1.7756 | 5.3223 | 4.3533 | 1.7845 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 100.595 | S1 | S3 | C5 | 100.595 | |
| S2 | S1 | S3 | 106.424 | S2 | C4 | H6 | 107.133 | |
| S2 | C4 | H8 | 110.779 | S2 | C4 | H9 | 110.525 | |
| S3 | C5 | H7 | 107.133 | S3 | C5 | H10 | 110.779 | |
| S3 | C5 | H11 | 110.525 | H6 | C4 | H8 | 109.352 | |
| H6 | C4 | H9 | 108.995 | H7 | C5 | H10 | 109.352 | |
| H7 | C5 | H11 | 108.995 | H8 | C4 | H9 | 109.990 | |
| H10 | C5 | H11 | 109.990 |