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 | -93.119206 |
Energy at 298.15K | -93.119050 |
HF Energy | -92.854232 |
Nuclear repulsion energy | 24.101428 |
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 | 3916 | 3626 | 245.58 | |||
2 | Σ | 2166 | 2005 | 48.65 | |||
3 | Π | 509 | 472 | 174.53 | |||
3 | Π | 509 | 472 | 174.53 |
B |
---|
1.50374 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.742 |
N2 | 0.000 | 0.000 | 0.432 |
H3 | 0.000 | 0.000 | 1.430 |
C1 | N2 | H3 | |
---|---|---|---|
C1 | 1.1742 | 2.1722 | N2 | 1.1742 | 0.9979 | H3 | 2.1722 | 0.9979 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H3 | 180.000 |