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 | -146.028945 |
Energy at 298.15K | -146.028597 |
HF Energy | -145.691253 |
Nuclear repulsion energy | 47.484643 |
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 | 980 | 936 | 1.89 | |||
2 | A1 | 721 | 688 | 4.96 | |||
3 | B2 | 863 | 824 | 8.76 |
A | B | C |
---|---|---|
1.17946 | 1.12387 | 0.57550 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.935 |
N2 | 0.000 | 0.714 | -0.401 |
N3 | 0.000 | -0.714 | -0.401 |
C1 | N2 | N3 | |
---|---|---|---|
C1 | 1.5152 | 1.5152 | N2 | 1.5152 | 1.4288 | N3 | 1.5152 | 1.4288 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 61.870 | C1 | N3 | N2 | 61.870 | |
N2 | C1 | N3 | 56.259 |