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 | 2Σ |
hartrees | |
---|---|
Energy at 0K | -76.465562 |
Energy at 298.15K | -76.463939 |
HF Energy | -76.176637 |
Nuclear repulsion energy | 20.093721 |
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 | 3479 | 3326 | ||||
2 | Σ | 2061 | 1970 | ||||
3 | Π | 382 | 365 | ||||
3 | Π | 382 | 365 |
B |
---|
1.46418 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.478 |
C2 | 0.000 | 0.000 | 0.735 |
H3 | 0.000 | 0.000 | -1.542 |
C1 | C2 | H3 | |
---|---|---|---|
C1 | 1.2121 | 1.0644 | C2 | 1.2121 | 2.2765 | H3 | 1.0644 | 2.2765 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C2 | C1 | H3 | 180.000 |