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 | -147.211221 |
Energy at 298.15K | -147.211070 |
HF Energy | -146.663855 |
Nuclear repulsion energy | 52.620132 |
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 | 1649 | 1564 | 14.80 | |||
2 | A1 | 1168 | 1107 | 20.49 | |||
3 | B2 | 1059 | 1004 | 0.23 |
A | B | C |
---|---|---|
1.48920 | 1.33940 | 0.70517 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.857 |
N2 | 0.000 | 0.636 | -0.367 |
N3 | 0.000 | -0.636 | -0.367 |
C1 | N2 | N3 | |
---|---|---|---|
C1 | 1.3793 | 1.3793 | N2 | 1.3793 | 1.2715 | N3 | 1.3793 | 1.2715 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 62.552 | C1 | N3 | N2 | 62.552 | |
N2 | C1 | N3 | 54.895 |