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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 | -1272.476415 |
| Energy at 298.15K | -1272.482603 |
| Nuclear repulsion energy | 362.554284 |
| 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 | 3173 | 3053 | ||||
| 2 | A | 3160 | 3040 | ||||
| 3 | A | 3069 | 2952 | ||||
| 4 | A | 1522 | 1464 | ||||
| 5 | A | 1502 | 1445 | ||||
| 6 | A | 1410 | 1357 | ||||
| 7 | A | 1020 | 981 | ||||
| 8 | A | 1016 | 978 | ||||
| 9 | A | 729 | 702 | ||||
| 10 | A | 485 | 467 | ||||
| 11 | A | 268 | 258 | ||||
| 12 | A | 190 | 182 | ||||
| 13 | A | 156 | 150 | ||||
| 14 | A | 63 | 61 | ||||
| 15 | B | 3173 | 3053 | ||||
| 16 | B | 3160 | 3040 | ||||
| 17 | B | 3068 | 2952 | ||||
| 18 | B | 1521 | 1463 | ||||
| 19 | B | 1501 | 1444 | ||||
| 20 | B | 1413 | 1359 | ||||
| 21 | B | 1018 | 980 | ||||
| 22 | B | 1013 | 974 | ||||
| 23 | B | 728 | 700 | ||||
| 24 | B | 482 | 464 | ||||
| 25 | B | 275 | 265 | ||||
| 26 | B | 180 | 173 | ||||
| 27 | B | 95 | 91 |
| A | B | C |
|---|---|---|
| 0.14784 | 0.04546 | 0.04522 |
Point Group is C2
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| S1 | 0.000 | 0.000 | 1.089 |
| S2 | 0.000 | 1.665 | -0.157 |
| S3 | 0.000 | -1.665 | -0.157 |
| C4 | 1.752 | 1.742 | -0.652 |
| C5 | -1.752 | -1.742 | -0.652 |
| H6 | 1.859 | 2.612 | -1.311 |
| H7 | -1.859 | -2.612 | -1.311 |
| H8 | 2.398 | 1.865 | 0.223 |
| H9 | 2.032 | 0.837 | -1.203 |
| H10 | -2.398 | -1.865 | 0.223 |
| H11 | -2.032 | -0.837 | -1.203 |
| S1 | S2 | S3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| S1 | 2.0800 | 2.0800 | 3.0220 | 3.0220 | 4.0045 | 4.0045 | 3.1586 | 3.1753 | 3.1586 | 3.1753 | S2 | 2.0800 | 3.3306 | 1.8219 | 3.8626 | 2.3836 | 4.8043 | 2.4358 | 2.4305 | 4.2843 | 3.3889 | S3 | 2.0800 | 3.3306 | 3.8626 | 1.8219 | 4.8043 | 2.3836 | 4.2843 | 3.3889 | 2.4358 | 2.4305 | C4 | 3.0220 | 1.8219 | 3.8626 | 4.9402 | 1.0969 | 5.6941 | 1.0945 | 1.0953 | 5.5667 | 4.6118 | C5 | 3.0220 | 3.8626 | 1.8219 | 4.9402 | 5.6941 | 1.0969 | 5.5667 | 4.6118 | 1.0945 | 1.0953 | H6 | 4.0045 | 2.3836 | 4.8043 | 1.0969 | 5.6941 | 6.4118 | 1.7891 | 1.7864 | 6.3648 | 5.2005 | H7 | 4.0045 | 4.8043 | 2.3836 | 5.6941 | 1.0969 | 6.4118 | 6.3648 | 5.2005 | 1.7891 | 1.7864 | H8 | 3.1586 | 2.4358 | 4.2843 | 1.0945 | 5.5667 | 1.7891 | 6.3648 | 1.7953 | 6.0750 | 5.3809 | H9 | 3.1753 | 2.4305 | 3.3889 | 1.0953 | 4.6118 | 1.7864 | 5.2005 | 1.7953 | 5.3809 | 4.3950 | H10 | 3.1586 | 4.2843 | 2.4358 | 5.5667 | 1.0945 | 6.3648 | 1.7891 | 6.0750 | 5.3809 | 1.7953 | H11 | 3.1753 | 3.3889 | 2.4305 | 4.6118 | 1.0953 | 5.2005 | 1.7864 | 5.3809 | 4.3950 | 1.7953 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| S1 | S2 | C4 | 101.315 | S1 | S3 | C5 | 101.315 | |
| S2 | S1 | S3 | 106.383 | S2 | C4 | H6 | 106.863 | |
| S2 | C4 | H8 | 110.799 | S2 | C4 | H9 | 110.359 | |
| S3 | C5 | H7 | 106.863 | S3 | C5 | H10 | 110.799 | |
| S3 | C5 | H11 | 110.359 | H6 | C4 | H8 | 109.454 | |
| H6 | C4 | H9 | 109.151 | H7 | C5 | H10 | 109.454 | |
| H7 | C5 | H11 | 109.151 | H8 | C4 | H9 | 110.142 | |
| H10 | C5 | H11 | 110.142 |