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 | C*V | 1Σ |
hartrees | |
---|---|
Energy at 0K | -93.152347 |
Energy at 298.15K | -93.152177 |
Nuclear repulsion energy | 24.225175 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 3920 | 3627 | 244.68 | |||
2 | Σ | 2149 | 1989 | 54.70 | |||
3 | Π | 497 | 460 | 177.25 | |||
3 | Π | 497 | 460 | 177.25 |
B |
---|
1.51933 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.738 |
N2 | 0.000 | 0.000 | 0.430 |
H3 | 0.000 | 0.000 | 1.423 |
C1 | N2 | H3 | |
---|---|---|---|
C1 | 1.1681 | 2.1615 | N2 | 1.1681 | 0.9934 | H3 | 2.1615 | 0.9934 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H3 | 180.000 |