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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 | -381.721197 |
| Energy at 298.15K | -381.726861 |
| HF Energy | -381.485954 |
| Nuclear repulsion energy | 59.961991 |
| 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' | 3225 | 3042 | 7.83 | |||
| 2 | A' | 3123 | 2945 | 11.19 | |||
| 3 | A' | 2492 | 2350 | 82.05 | |||
| 4 | A' | 1540 | 1452 | 6.15 | |||
| 5 | A' | 1412 | 1332 | 0.67 | |||
| 6 | A' | 1162 | 1095 | 21.17 | |||
| 7 | A' | 1045 | 986 | 51.82 | |||
| 8 | A' | 773 | 729 | 0.96 | |||
| 9 | A' | 716 | 675 | 7.33 | |||
| 10 | A" | 3217 | 3034 | 6.55 | |||
| 11 | A" | 2503 | 2361 | 114.39 | |||
| 12 | A" | 1545 | 1457 | 7.87 | |||
| 13 | A" | 1080 | 1019 | 22.66 | |||
| 14 | A" | 717 | 676 | 1.83 | |||
| 15 | A" | 248 | 233 | 2.98 |
| A | B | C |
|---|---|---|
| 2.41208 | 0.39230 | 0.38759 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.069 | 1.186 | 0.000 |
| P2 | 0.069 | -0.673 | 0.000 |
| H3 | -0.930 | 1.625 | 0.000 |
| H4 | 0.608 | 1.540 | 0.882 |
| H5 | 0.608 | 1.540 | -0.882 |
| H6 | -0.870 | -0.864 | -1.043 |
| H7 | -0.870 | -0.864 | 1.043 |
| C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8592 | 1.0915 | 1.0924 | 1.0924 | 2.4853 | 2.4853 | P2 | 1.8592 | 2.5056 | 2.4425 | 2.4425 | 1.4171 | 1.4171 | H3 | 1.0915 | 2.5056 | 1.7755 | 1.7755 | 2.6995 | 2.6995 | H4 | 1.0924 | 2.4425 | 1.7755 | 1.7634 | 3.4168 | 2.8275 | H5 | 1.0924 | 2.4425 | 1.7755 | 1.7634 | 2.8275 | 3.4168 | H6 | 2.4853 | 1.4171 | 2.6995 | 3.4168 | 2.8275 | 2.0868 | H7 | 2.4853 | 1.4171 | 2.6995 | 2.8275 | 3.4168 | 2.0868 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | P2 | H6 | 97.763 | C1 | P2 | H7 | 97.763 | |
| P2 | C1 | H3 | 113.680 | P2 | C1 | H4 | 108.898 | |
| P2 | C1 | H5 | 108.898 | H3 | C1 | H4 | 108.781 | |
| H3 | C1 | H5 | 108.781 | H4 | C1 | H5 | 107.634 | |
| H6 | P2 | H7 | 94.829 |
Electronic state