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 | -55.730847 |
Energy at 298.15K | -55.728687 |
HF Energy | -55.574807 |
Nuclear repulsion energy | 7.515302 |
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 | 2469 | 2393 | 4.10 | |||
2 | A1 | 1124 | 1090 | 14.28 | |||
3 | B2 | 2594 | 2514 | 0.10 |
A | B | C |
---|---|---|
13.01232 | 6.45289 | 4.31370 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.143 |
H2 | 0.000 | 0.805 | -0.501 |
H3 | 0.000 | -0.805 | -0.501 |
N1 | H2 | H3 | |
---|---|---|---|
N1 | 1.0309 | 1.0309 | H2 | 1.0309 | 1.6106 | H3 | 1.0309 | 1.6106 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | N1 | H3 | 102.743 |