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 | 2B1 |
hartrees | |
---|---|
Energy at 0K | -55.730935 |
Energy at 298.15K | -55.728782 |
HF Energy | -55.571345 |
Nuclear repulsion energy | 7.579484 |
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 | 2496 | 2364 | 5.82 | |||
2 | A1 | 1195 | 1132 | 19.07 | |||
3 | B2 | 2626 | 2487 | 1.58 |
A | B | C |
---|---|---|
13.73212 | 6.42538 | 4.37724 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.139 |
H2 | 0.000 | 0.807 | -0.487 |
H3 | 0.000 | -0.807 | -0.487 |
N1 | H2 | H3 | |
---|---|---|---|
N1 | 1.0216 | 1.0216 | H2 | 1.0216 | 1.6141 | H3 | 1.0216 | 1.6141 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | N1 | H3 | 104.362 |
Electronic state