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 | -379.374383 |
Energy at 298.15K | -379.374815 |
HF Energy | -379.107844 |
Nuclear repulsion energy | 36.478280 |
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 | 3422 | 3214 | 13.17 | |||
2 | Σ | 1253 | 1176 | 0.10 | |||
3 | Π | 688 | 646 | 88.29 | |||
3 | Π | 688 | 646 | 88.29 |
B |
---|
0.65233 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.016 |
H2 | 0.000 | 0.000 | -2.087 |
P3 | 0.000 | 0.000 | 0.546 |
C1 | H2 | P3 | |
---|---|---|---|
C1 | 1.0710 | 1.5616 | H2 | 1.0710 | 2.6326 | P3 | 1.5616 | 2.6326 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | P3 | 180.000 |
Electronic state