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 | -204.851632 |
Energy at 298.15K | -204.847765 |
HF Energy | -204.032313 |
Nuclear repulsion energy | 66.997258 |
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 | 1626 | 1626 | 5.61 | |||
2 | A1 | 853 | 853 | 16.73 | |||
3 | B2 | 1893 | 1893 | 813.93 |
A | B | C |
---|---|---|
7.79308 | 0.42818 | 0.40588 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.300 |
O2 | 0.000 | 1.074 | -0.131 |
O3 | 0.000 | -1.074 | -0.131 |
N1 | O2 | O3 | |
---|---|---|---|
N1 | 1.1570 | 1.1570 | O2 | 1.1570 | 2.1476 | O3 | 1.1570 | 2.1476 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | N1 | O3 | 136.285 |
Electronic state