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 | -93.204711 |
Energy at 298.15K | -93.204781 |
HF Energy | -92.883975 |
Nuclear repulsion energy | 23.487749 |
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 | 3417 | 3288 | ||||
2 | Σ | 2079 | 2001 | ||||
3 | Π | 693 | 667 | ||||
3 | Π | 692 | 667 |
B |
---|
1.43057 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.511 |
H2 | 0.000 | 0.000 | -1.592 |
N3 | 0.000 | 0.000 | 0.665 |
C1 | H2 | N3 | |
---|---|---|---|
C1 | 1.0815 | 1.1756 | H2 | 1.0815 | 2.2571 | N3 | 1.1756 | 2.2571 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | N3 | 180.000 |