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 | -151.027222 |
Energy at 298.15K | -151.025647 |
HF Energy | -150.518014 |
Nuclear repulsion energy | 45.599453 |
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 | 2028 | 2028 | ||||
2 | Σ | 1048 | 1048 | ||||
3 | Π | 406 | 406 | ||||
3 | Π | 405 | 405 |
B |
---|
0.37966 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.430 |
C2 | 0.000 | 0.000 | -0.054 |
O3 | 0.000 | 0.000 | 1.113 |
C1 | C2 | O3 | |
---|---|---|---|
C1 | 1.3765 | 2.5434 | C2 | 1.3765 | 1.1669 | O3 | 2.5434 | 1.1669 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 180.000 |