| |
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 | -381.805168 |
| Energy at 298.15K | -381.810786 |
| HF Energy | -381.512650 |
| Nuclear repulsion energy | 59.772484 |
| 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 | 3133 | 3005 | ||||
| 2 | A | 3041 | 2916 | ||||
| 3 | A | 2347 | 2251 | ||||
| 4 | A | 1499 | 1438 | ||||
| 5 | A | 1383 | 1326 | ||||
| 6 | A | 1135 | 1089 | ||||
| 7 | A | 1022 | 981 | ||||
| 8 | A | 754 | 724 | ||||
| 9 | A | 697 | 668 | ||||
| 10 | A | 3124 | 2996 | ||||
| 11 | A | 2353 | 2257 | ||||
| 12 | A | 1504 | 1442 | ||||
| 13 | A | 1057 | 1014 | ||||
| 14 | A | 705 | 676 | ||||
| 15 | A | 230 | 221 |
| A | B | C |
|---|---|---|
| 2.38648 | 0.39027 | 0.38603 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.070 | 1.189 | 0.000 |
| P2 | 0.070 | -0.676 | 0.000 |
| H3 | -0.931 | 1.628 | 0.000 |
| H4 | 0.610 | 1.550 | 0.883 |
| H5 | 0.610 | 1.550 | -0.883 |
| H6 | -0.883 | -0.858 | -1.044 |
| H7 | -0.883 | -0.858 | 1.044 |
| C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8648 | 1.0940 | 1.0957 | 1.0957 | 2.4876 | 2.4876 | P2 | 1.8648 | 2.5129 | 2.4546 | 2.4546 | 1.4260 | 1.4260 | H3 | 1.0940 | 2.5129 | 1.7776 | 1.7776 | 2.6971 | 2.6971 | H4 | 1.0957 | 2.4546 | 1.7776 | 1.7657 | 3.4263 | 2.8375 | H5 | 1.0957 | 2.4546 | 1.7776 | 1.7657 | 2.8375 | 3.4263 | H6 | 2.4876 | 1.4260 | 2.6971 | 3.4263 | 2.8375 | 2.0887 | H7 | 2.4876 | 1.4260 | 2.6971 | 2.8375 | 3.4263 | 2.0887 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | P2 | H6 | 97.318 | C1 | P2 | H7 | 97.318 | |
| P2 | C1 | H3 | 113.702 | P2 | C1 | H4 | 109.246 | |
| P2 | C1 | H5 | 109.246 | H3 | C1 | H4 | 108.545 | |
| H3 | C1 | H5 | 108.545 | H4 | C1 | H5 | 107.364 | |
| H6 | P2 | H7 | 94.167 |
Electronic state