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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -379.381212 |
Energy at 298.15K | -379.381628 |
HF Energy | -379.105047 |
Nuclear repulsion energy | 36.558093 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 3408 | 3232 | ||||
2 | Σ | 1286 | 1220 | ||||
3 | Π | 670 | 636 | ||||
3 | Π | 670 | 636 |
B |
---|
0.65544 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.013 |
H2 | 0.000 | 0.000 | -2.085 |
P3 | 0.000 | 0.000 | 0.544 |
C1 | H2 | P3 | |
---|---|---|---|
C1 | 1.0722 | 1.5573 | H2 | 1.0722 | 2.6295 | P3 | 1.5573 | 2.6295 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | P3 | 180.000 |
Electronic state