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 | D*H | 1Σg |
hartrees | |
---|---|
Energy at 0K | -188.405159 |
Energy at 298.15K | -188.405202 |
HF Energy | -187.706751 |
Nuclear repulsion energy | 57.792081 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 1279 | 1279 | ||||
2 | Σu | 2338 | 2338 | ||||
3 | Πu | 646 | 646 | ||||
3 | Πu | 646 | 646 |
B |
---|
0.38377 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.000 |
O2 | 0.000 | 0.000 | 1.172 |
O3 | 0.000 | 0.000 | -1.172 |
C1 | O2 | O3 | |
---|---|---|---|
C1 | 1.1718 | 1.1718 | O2 | 1.1718 | 2.3436 | O3 | 1.1718 | 2.3436 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | C1 | O3 | 180.000 |