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 | -204.784017 |
Energy at 298.15K | -204.785068 |
HF Energy | -204.114166 |
Nuclear repulsion energy | 65.204990 |
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 | 1387 | 1335 | 0.09 | |||
2 | A1 | 772 | 743 | 5.15 | |||
3 | B2 | 1643 | 1582 | 448.27 |
A | B | C |
---|---|---|
8.25272 | 0.43656 | 0.41463 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.319 |
O2 | 0.000 | 1.099 | -0.139 |
O3 | 0.000 | -1.099 | -0.139 |
N1 | O2 | O3 | |
---|---|---|---|
N1 | 1.1903 | 1.1903 | O2 | 1.1903 | 2.1974 | O3 | 1.1903 | 2.1974 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
O2 | N1 | O3 | 134.745 |