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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 | -379.836953 |
| Energy at 298.15K | -379.842651 |
| HF Energy | -379.640715 |
| Nuclear repulsion energy | 59.901264 |
| 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 | 3174 | 3019 | 9.59 | |||
| 2 | A | 3088 | 2938 | 12.46 | |||
| 3 | A | 2515 | 2393 | 55.51 | |||
| 4 | A | 1581 | 1504 | 7.01 | |||
| 5 | A | 1445 | 1375 | 1.09 | |||
| 6 | A | 1187 | 1129 | 20.85 | |||
| 7 | A | 1068 | 1016 | 48.52 | |||
| 8 | A | 790 | 751 | 0.91 | |||
| 9 | A | 706 | 671 | 6.09 | |||
| 10 | A | 3163 | 3009 | 7.55 | |||
| 11 | A | 2517 | 2394 | 83.14 | |||
| 12 | A | 1584 | 1507 | 8.51 | |||
| 13 | A | 1110 | 1056 | 22.94 | |||
| 14 | A | 748 | 711 | 1.44 | |||
| 15 | A | 246 | 234 | 3.00 |
| A | B | C |
|---|---|---|
| 2.40970 | 0.39074 | 0.38657 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.070 | 1.190 | 0.000 |
| P2 | 0.070 | -0.675 | 0.000 |
| H3 | -0.935 | 1.620 | 0.000 |
| H4 | 0.608 | 1.547 | 0.885 |
| H5 | 0.608 | 1.547 | -0.885 |
| H6 | -0.875 | -0.861 | -1.033 |
| H7 | -0.875 | -0.861 | 1.033 |
| C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8655 | 1.0934 | 1.0950 | 1.0950 | 2.4833 | 2.4833 | P2 | 1.8655 | 2.5057 | 2.4514 | 2.4514 | 1.4122 | 1.4122 | H3 | 1.0934 | 2.5057 | 1.7802 | 1.7802 | 2.6879 | 2.6879 | H4 | 1.0950 | 2.4514 | 1.7802 | 1.7698 | 3.4165 | 2.8311 | H5 | 1.0950 | 2.4514 | 1.7802 | 1.7698 | 2.8311 | 3.4165 | H6 | 2.4833 | 1.4122 | 2.6879 | 3.4165 | 2.8311 | 2.0666 | H7 | 2.4833 | 1.4122 | 2.6879 | 2.8311 | 3.4165 | 2.0666 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | P2 | H6 | 97.547 | C1 | P2 | H7 | 97.547 | |
| P2 | C1 | H3 | 113.136 | P2 | C1 | H4 | 109.001 | |
| P2 | C1 | H5 | 109.001 | H3 | C1 | H4 | 108.873 | |
| H3 | C1 | H5 | 108.873 | H4 | C1 | H5 | 107.822 | |
| H6 | P2 | H7 | 94.056 |
Electronic state