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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -147.067404 |
Energy at 298.15K | -147.067220 |
HF Energy | -146.606940 |
Nuclear repulsion energy | 51.394216 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 1490 | 1422 | ||||
2 | A1 | 1081 | 1032 | ||||
3 | B2 | 976 | 932 |
A | B | C |
---|---|---|
1.40659 | 1.29024 | 0.67295 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.873 |
N2 | 0.000 | 0.654 | -0.374 |
N3 | 0.000 | -0.654 | -0.374 |
C1 | N2 | N3 | |
---|---|---|---|
C1 | 1.4083 | 1.4083 | N2 | 1.4083 | 1.3083 | N3 | 1.4083 | 1.3083 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 62.321 | C1 | N3 | N2 | 62.321 | |
N2 | C1 | N3 | 55.358 |