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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 | -44.953168 |
| Energy at 298.15K | -44.959445 |
| Nuclear repulsion energy | 89.753283 |
| 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 | 3200 | 3049 | 8.91 | |||
| 2 | A | 3188 | 3037 | 0.49 | |||
| 3 | A | 3074 | 2929 | 5.21 | |||
| 4 | A | 1513 | 1442 | 10.41 | |||
| 5 | A | 1493 | 1422 | 9.59 | |||
| 6 | A | 1402 | 1336 | 0.24 | |||
| 7 | A | 1010 | 962 | 0.70 | |||
| 8 | A | 1006 | 959 | 3.26 | |||
| 9 | A | 736 | 702 | 0.05 | |||
| 10 | A | 509 | 485 | 0.26 | |||
| 11 | A | 272 | 259 | 0.24 | |||
| 12 | A | 195 | 185 | 1.38 | |||
| 13 | A | 162 | 154 | 1.69 | |||
| 14 | A | 63 | 60 | 2.13 | |||
| 15 | B | 3200 | 3049 | 4.17 | |||
| 16 | B | 3188 | 3037 | 8.63 | |||
| 17 | B | 3074 | 2929 | 41.30 | |||
| 18 | B | 1512 | 1440 | 11.67 | |||
| 19 | B | 1493 | 1422 | 12.59 | |||
| 20 | B | 1405 | 1339 | 5.30 | |||
| 21 | B | 1009 | 962 | 0.72 | |||
| 22 | B | 1001 | 954 | 14.76 | |||
| 23 | B | 735 | 700 | 1.43 | |||
| 24 | B | 505 | 482 | 15.61 | |||
| 25 | B | 278 | 265 | 0.95 | |||
| 26 | B | 188 | 180 | 0.97 | |||
| 27 | B | 92 | 88 | 3.85 |
| A | B | C |
|---|---|---|
| 0.14494 | 0.04620 | 0.04603 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.102 |
| S2 | 0.000 | 1.658 | -0.153 |
| S3 | 0.000 | -1.658 | -0.153 |
| C4 | 1.753 | 1.696 | -0.669 |
| C5 | -1.753 | -1.696 | -0.669 |
| H6 | 1.870 | 2.559 | -1.332 |
| H7 | -1.870 | -2.559 | -1.332 |
| H8 | 2.403 | 1.806 | 0.202 |
| H9 | 2.001 | 0.782 | -1.214 |
| H10 | -2.403 | -1.806 | 0.202 |
| H11 | -2.001 | -0.782 | -1.214 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0790 | 2.0790 | 3.0140 | 3.0140 | 3.9955 | 3.9955 | 3.1381 | 3.1588 | 3.1381 | 3.1588 | S2 | 2.0790 | 3.3151 | 1.8279 | 3.8190 | 2.3867 | 4.7605 | 2.4337 | 2.4280 | 4.2308 | 3.3288 | S3 | 2.0790 | 3.3151 | 3.8190 | 1.8279 | 4.7605 | 2.3867 | 4.2308 | 3.3288 | 2.4337 | 2.4280 | C4 | 3.0140 | 1.8279 | 3.8190 | 4.8784 | 1.0944 | 5.6273 | 1.0920 | 1.0925 | 5.5044 | 4.5310 | C5 | 3.0140 | 3.8190 | 1.8279 | 4.8784 | 5.6273 | 1.0944 | 5.5044 | 4.5310 | 1.0920 | 1.0925 | H6 | 3.9955 | 2.3867 | 4.7605 | 1.0944 | 5.6273 | 6.3382 | 1.7894 | 1.7854 | 6.2978 | 5.1143 | H7 | 3.9955 | 4.7605 | 2.3867 | 5.6273 | 1.0944 | 6.3382 | 6.2978 | 5.1143 | 1.7894 | 1.7854 | H8 | 3.1381 | 2.4337 | 4.2308 | 1.0920 | 5.5044 | 1.7894 | 6.2978 | 1.7934 | 6.0126 | 5.3009 | H9 | 3.1588 | 2.4280 | 3.3288 | 1.0925 | 4.5310 | 1.7854 | 5.1143 | 1.7934 | 5.3009 | 4.2964 | H10 | 3.1381 | 4.2308 | 2.4337 | 5.5044 | 1.0920 | 6.2978 | 1.7894 | 6.0126 | 5.3009 | 1.7934 | H11 | 3.1588 | 3.3288 | 2.4280 | 4.5310 | 1.0925 | 5.1143 | 1.7854 | 5.3009 | 4.2964 | 1.7934 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 100.771 | S1 | S3 | C5 | 100.771 | |
| S2 | S1 | S3 | 105.744 | S2 | C4 | H6 | 106.817 | |
| S2 | C4 | H8 | 110.369 | S2 | C4 | H9 | 109.915 | |
| S3 | C5 | H7 | 106.817 | S3 | C5 | H10 | 110.369 | |
| S3 | C5 | H11 | 109.915 | H6 | C4 | H8 | 109.858 | |
| H6 | C4 | H9 | 109.450 | H7 | C5 | H10 | 109.858 | |
| H7 | C5 | H11 | 109.450 | H8 | C4 | H9 | 110.362 | |
| H10 | C5 | H11 | 110.362 |