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 | C*V | 3Σ- |
hartrees | |
---|---|
Energy at 0K | -147.186127 |
Energy at 298.15K | |
HF Energy | -146.651406 |
Nuclear repulsion energy | 48.221972 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σ | 6668 | 6668 | ||||
2 | Σ | 1892 | 1892 | ||||
3 | Π | 452 | 452 | ||||
3 | Π | 452 | 452 |
B |
---|
0.42613 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.325 |
N2 | 0.000 | 0.000 | -0.014 |
N3 | 0.000 | 0.000 | 1.149 |
C1 | N2 | N3 | |
---|---|---|---|
C1 | 1.3106 | 2.4741 | N2 | 1.3106 | 1.1635 | N3 | 2.4741 | 1.1635 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.346 | |||
2 | N | 1.049 | |||
3 | N | -0.704 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 31.027 |
---|---|
(<r2>)1/2 | 5.570 |