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 | -93.224971 |
Energy at 298.15K | -93.224813 |
HF Energy | -92.891384 |
Nuclear repulsion energy | 24.079423 |
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 | 3838 | 3645 | 254.66 | |||
2 | Σ | 2027 | 1924 | 26.49 | |||
3 | Π | 502 | 477 | 131.78 | |||
4 | Π | 502 | 477 | 131.78 |
B |
---|
1.50048 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.743 |
N2 | 0.000 | 0.000 | 0.433 |
H3 | 0.000 | 0.000 | 1.426 |
C1 | N2 | H3 | |
---|---|---|---|
C1 | 1.1763 | 2.1694 | N2 | 1.1763 | 0.9931 | H3 | 2.1694 | 0.9931 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H3 | 180.000 |