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 | -147.138502 |
Energy at 298.15K | -147.138342 |
HF Energy | -146.641316 |
Nuclear repulsion energy | 51.812159 |
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 | 1530 | 1451 | 14.16 | |||
2 | A1 | 1117 | 1060 | 8.75 | |||
3 | B2 | 1055 | 1001 | 3.85 |
A | B | C |
---|---|---|
1.42557 | 1.31646 | 0.68442 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.864 |
N2 | 0.000 | 0.650 | -0.370 |
N3 | 0.000 | -0.650 | -0.370 |
C1 | N2 | N3 | |
---|---|---|---|
C1 | 1.3952 | 1.3952 | N2 | 1.3952 | 1.2996 | N3 | 1.3952 | 1.2996 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 62.242 | C1 | N3 | N2 | 62.242 | |
N2 | C1 | N3 | 55.516 |