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 | -55.704098 |
Energy at 298.15K | -55.701945 |
HF Energy | -55.557192 |
Nuclear repulsion energy | 7.518188 |
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 | 2453 | 2266 | 5.29 | |||
2 | A1 | 1202 | 1110 | 13.72 | |||
3 | B2 | 2574 | 2378 | 4.54 |
A | B | C |
---|---|---|
13.15791 | 6.41854 | 4.31409 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.142 |
H2 | 0.000 | 0.807 | -0.498 |
H3 | 0.000 | -0.807 | -0.498 |
N1 | H2 | H3 | |
---|---|---|---|
N1 | 1.0303 | 1.0303 | H2 | 1.0303 | 1.6149 | H3 | 1.0303 | 1.6149 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | N1 | H3 | 103.203 |
Electronic state