| |
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 | -381.758972 |
| Energy at 298.15K | -381.764602 |
| HF Energy | -381.485534 |
| Nuclear repulsion energy | 59.727389 |
| 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' | 3171 | 3020 | 12.44 | |||
| 2 | A' | 3080 | 2933 | 16.12 | |||
| 3 | A' | 2415 | 2300 | 88.49 | |||
| 4 | A' | 1526 | 1453 | 5.46 | |||
| 5 | A' | 1403 | 1337 | 0.32 | |||
| 6 | A' | 1130 | 1076 | 20.42 | |||
| 7 | A' | 1035 | 985 | 50.87 | |||
| 8 | A' | 762 | 726 | 1.16 | |||
| 9 | A' | 705 | 671 | 7.75 | |||
| 10 | A" | 3161 | 3011 | 11.32 | |||
| 11 | A" | 2424 | 2308 | 120.23 | |||
| 12 | A" | 1530 | 1457 | 7.24 | |||
| 13 | A" | 1066 | 1015 | 20.52 | |||
| 14 | A" | 710 | 676 | 2.02 | |||
| 15 | A" | 237 | 226 | 2.44 |
| A | B | C |
|---|---|---|
| 2.38854 | 0.38939 | 0.38497 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.070 | 1.190 | 0.000 |
| P2 | 0.070 | -0.676 | 0.000 |
| H3 | -0.933 | 1.629 | 0.000 |
| H4 | 0.610 | 1.547 | 0.884 |
| H5 | 0.610 | 1.547 | -0.884 |
| H6 | -0.879 | -0.865 | -1.047 |
| H7 | -0.879 | -0.865 | 1.047 |
| C1 | P2 | H3 | H4 | H5 | H6 | H7 | |
|---|---|---|---|---|---|---|---|
| C1 | 1.8655 | 1.0947 | 1.0957 | 1.0957 | 2.4936 | 2.4936 | P2 | 1.8655 | 2.5136 | 2.4519 | 2.4519 | 1.4254 | 1.4254 | H3 | 1.0947 | 2.5136 | 1.7800 | 1.7800 | 2.7057 | 2.7057 | H4 | 1.0957 | 2.4519 | 1.7800 | 1.7684 | 3.4294 | 2.8385 | H5 | 1.0957 | 2.4519 | 1.7800 | 1.7684 | 2.8385 | 3.4294 | H6 | 2.4936 | 1.4254 | 2.7057 | 3.4294 | 2.8385 | 2.0941 | H7 | 2.4936 | 1.4254 | 2.7057 | 2.8385 | 3.4294 | 2.0941 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | P2 | H6 | 97.630 | C1 | P2 | H7 | 97.630 | |
| P2 | C1 | H3 | 113.671 | P2 | C1 | H4 | 108.997 | |
| P2 | C1 | H5 | 108.997 | H3 | C1 | H4 | 108.704 | |
| H3 | C1 | H5 | 108.704 | H4 | C1 | H5 | 107.597 | |
| H6 | P2 | H7 | 94.539 |
Electronic state