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 | CS | 2A' |
hartrees | |
---|---|
Energy at 0K | -109.727432 |
Energy at 298.15K | -109.728532 |
HF Energy | -109.423813 |
Nuclear repulsion energy | 27.917221 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 2991 | 2806 | 40.89 | |||
2 | A' | 2640 | 2477 | 84.13 | |||
3 | A' | 1106 | 1038 | 146.13 |
A | B | C |
---|---|---|
22.88441 | 1.59445 | 1.49059 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.062 | 0.645 | 0.000 |
N2 | -0.062 | -0.506 | 0.000 |
H3 | 0.873 | -0.975 | 0.000 |
N1 | N2 | H3 | |
---|---|---|---|
N1 | 1.1517 | 1.8709 | N2 | 1.1517 | 1.0461 | H3 | 1.8709 | 1.0461 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | H3 | 116.615 |