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 | 3Σ |
hartrees | |
---|---|
Energy at 0K | -151.038176 |
Energy at 298.15K | -151.036613 |
HF Energy | -150.530038 |
Nuclear repulsion energy | 46.058102 |
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 | 2064 | 2064 | 226.94 | |||
2 | Σ | 1101 | 1101 | 9.44 | |||
3 | Π | 410 | 410 | 38.83 | |||
3 | Π | 410 | 410 | 38.83 |
B |
---|
0.38748 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.416 |
C2 | 0.000 | 0.000 | -0.053 |
O3 | 0.000 | 0.000 | 1.102 |
C1 | C2 | O3 | |
---|---|---|---|
C1 | 1.3622 | 2.5176 | C2 | 1.3622 | 1.1554 | O3 | 2.5176 | 1.1554 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 180.000 |