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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 | -1272.442357 |
| Energy at 298.15K | -1272.448641 |
| Nuclear repulsion energy | 363.918483 |
| 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 | 3226 | 3028 | 5.80 | |||
| 2 | A | 3213 | 3016 | 0.03 | |||
| 3 | A | 3121 | 2929 | 2.89 | |||
| 4 | A | 1540 | 1446 | 8.55 | |||
| 5 | A | 1520 | 1426 | 9.20 | |||
| 6 | A | 1433 | 1345 | 0.08 | |||
| 7 | A | 1035 | 972 | 0.08 | |||
| 8 | A | 1033 | 969 | 5.17 | |||
| 9 | A | 750 | 704 | 0.09 | |||
| 10 | A | 500 | 469 | 0.46 | |||
| 11 | A | 275 | 258 | 0.45 | |||
| 12 | A | 194 | 182 | 1.80 | |||
| 13 | A | 161 | 151 | 1.25 | |||
| 14 | A | 63 | 59 | 2.40 | |||
| 15 | B | 3226 | 3028 | 3.16 | |||
| 16 | B | 3213 | 3016 | 5.55 | |||
| 17 | B | 3121 | 2929 | 23.99 | |||
| 18 | B | 1539 | 1444 | 13.40 | |||
| 19 | B | 1519 | 1426 | 9.96 | |||
| 20 | B | 1436 | 1348 | 3.34 | |||
| 21 | B | 1034 | 971 | 2.71 | |||
| 22 | B | 1029 | 965 | 16.83 | |||
| 23 | B | 749 | 703 | 1.07 | |||
| 24 | B | 503 | 472 | 10.36 | |||
| 25 | B | 281 | 263 | 1.22 | |||
| 26 | B | 184 | 173 | 0.69 | |||
| 27 | B | 95 | 90 | 3.65 |
| A | B | C |
|---|---|---|
| 0.14863 | 0.04582 | 0.04562 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.088 |
| S2 | 0.000 | 1.657 | -0.156 |
| S3 | 0.000 | -1.657 | -0.156 |
| C4 | 1.744 | 1.734 | -0.653 |
| C5 | -1.744 | -1.734 | -0.653 |
| H6 | 1.849 | 2.605 | -1.306 |
| H7 | -1.849 | -2.605 | -1.306 |
| H8 | 2.391 | 1.853 | 0.217 |
| H9 | 2.022 | 0.837 | -1.208 |
| H10 | -2.391 | -1.853 | 0.217 |
| H11 | -2.022 | -0.837 | -1.208 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0721 | 2.0721 | 3.0134 | 3.0134 | 3.9916 | 3.9916 | 3.1480 | 3.1721 | 3.1480 | 3.1721 | S2 | 2.0721 | 3.3145 | 1.8152 | 3.8460 | 2.3747 | 4.7859 | 2.4280 | 2.4230 | 4.2638 | 3.3789 | S3 | 2.0721 | 3.3145 | 3.8460 | 1.8152 | 4.7859 | 2.3747 | 4.2638 | 3.3789 | 2.4280 | 2.4230 | C4 | 3.0134 | 1.8152 | 3.8460 | 4.9193 | 1.0930 | 5.6714 | 1.0907 | 1.0916 | 5.5433 | 4.5941 | C5 | 3.0134 | 3.8460 | 1.8152 | 4.9193 | 5.6714 | 1.0930 | 5.5433 | 4.5941 | 1.0907 | 1.0916 | H6 | 3.9916 | 2.3747 | 4.7859 | 1.0930 | 5.6714 | 6.3886 | 1.7824 | 1.7790 | 6.3381 | 5.1810 | H7 | 3.9916 | 4.7859 | 2.3747 | 5.6714 | 1.0930 | 6.3886 | 6.3381 | 5.1810 | 1.7824 | 1.7790 | H8 | 3.1480 | 2.4280 | 4.2638 | 1.0907 | 5.5433 | 1.7824 | 6.3381 | 1.7891 | 6.0504 | 5.3616 | H9 | 3.1721 | 2.4230 | 3.3789 | 1.0916 | 4.5941 | 1.7790 | 5.1810 | 1.7891 | 5.3616 | 4.3774 | H10 | 3.1480 | 4.2638 | 2.4280 | 5.5433 | 1.0907 | 6.3381 | 1.7824 | 6.0504 | 5.3616 | 1.7891 | H11 | 3.1721 | 3.3789 | 2.4230 | 4.5941 | 1.0916 | 5.1810 | 1.7790 | 5.3616 | 4.3774 | 1.7891 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 101.436 | S1 | S3 | C5 | 101.436 | |
| S2 | S1 | S3 | 106.217 | S2 | C4 | H6 | 106.843 | |
| S2 | C4 | H8 | 110.867 | S2 | C4 | H9 | 110.445 | |
| S3 | C5 | H7 | 106.843 | S3 | C5 | H10 | 110.867 | |
| S3 | C5 | H11 | 110.445 | H6 | C4 | H8 | 109.424 | |
| H6 | C4 | H9 | 109.051 | H7 | C5 | H10 | 109.424 | |
| H7 | C5 | H11 | 109.051 | H8 | C4 | H9 | 110.135 | |
| H10 | C5 | H11 | 110.135 |