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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 | -381.780744 |
| Energy at 298.15K | -381.786415 |
| HF Energy | -381.495321 |
| Nuclear repulsion energy | 60.208121 |
| 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 | 3260 | 3046 | 8.66 | |||
| 2 | A | 3149 | 2942 | 11.76 | |||
| 3 | A | 2524 | 2358 | 79.41 | |||
| 4 | A | 1534 | 1433 | 4.84 | |||
| 5 | A | 1403 | 1311 | 0.34 | |||
| 6 | A | 1164 | 1087 | 24.75 | |||
| 7 | A | 1044 | 975 | 52.74 | |||
| 8 | A | 771 | 721 | 1.16 | |||
| 9 | A | 717 | 670 | 8.31 | |||
| 10 | A | 3251 | 3038 | 7.48 | |||
| 11 | A | 2536 | 2370 | 109.97 | |||
| 12 | A | 1541 | 1440 | 6.17 | |||
| 13 | A | 1080 | 1009 | 22.08 | |||
| 14 | A | 715 | 668 | 2.11 | |||
| 15 | A | 248 | 232 | 2.39 |
| A | B | C |
|---|---|---|
| 2.43985 | 0.39468 | 0.39012 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.069 | 1.184 | 0.000 |
| P2 | 0.069 | -0.672 | 0.000 |
| H3 | -0.925 | 1.620 | 0.000 |
| H4 | 0.605 | 1.537 | 0.877 |
| H5 | 0.605 | 1.537 | -0.877 |
| H6 | -0.866 | -0.862 | -1.034 |
| H7 | -0.866 | -0.862 | 1.034 |
| C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8560 | 1.0854 | 1.0868 | 1.0868 | 2.4759 | 2.4759 | P2 | 1.8560 | 2.4983 | 2.4364 | 2.4364 | 1.4068 | 1.4068 | H3 | 1.0854 | 2.4983 | 1.7657 | 1.7657 | 2.6898 | 2.6898 | H4 | 1.0868 | 2.4364 | 1.7657 | 1.7536 | 3.4018 | 2.8189 | H5 | 1.0868 | 2.4364 | 1.7657 | 1.7536 | 2.8189 | 3.4018 | H6 | 2.4759 | 1.4068 | 2.6898 | 3.4018 | 2.8189 | 2.0678 | H7 | 2.4759 | 1.4068 | 2.6898 | 2.8189 | 3.4018 | 2.0678 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | P2 | H6 | 97.774 | C1 | P2 | H7 | 97.774 | |
| P2 | C1 | H3 | 113.690 | P2 | C1 | H4 | 108.951 | |
| P2 | C1 | H5 | 108.951 | H3 | C1 | H4 | 108.757 | |
| H3 | C1 | H5 | 108.757 | H4 | C1 | H5 | 107.559 | |
| H6 | P2 | H7 | 94.603 |
Electronic state