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 | C2V | 2A1 |
hartrees | |
---|---|
Energy at 0K | -204.099181 |
Energy at 298.15K | -204.100265 |
HF Energy | -204.099181 |
Nuclear repulsion energy | 66.782958 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1605 | 1465 | 2.29 | |||
2 | A1 | 840 | 767 | 9.80 | |||
3 | B2 | 1874 | 1711 | 884.68 |
A | B | C |
---|---|---|
9.24766 | 0.45424 | 0.43297 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.301 |
O2 | 0.000 | 1.077 | -0.132 |
O3 | 0.000 | -1.077 | -0.132 |
N1 | O2 | O3 | |
---|---|---|---|
N1 | 1.1607 | 1.1607 | O2 | 1.1607 | 2.1542 | O3 | 1.1607 | 2.1542 |