Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C*V | 2Π |
hartrees | |
---|---|
Energy at 0K | -168.023470 |
Energy at 298.15K | -168.023358 |
HF Energy | -168.023470 |
Nuclear repulsion energy | 51.617695 |
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 | 1987 | 1932 | 55.55 | |||
2 | Σ | 1275 | 1240 | 9.41 | |||
3 | Π | 567 | 551 | 11.12 | |||
3 | Π | 479 | 466 | 33.06 |
B |
---|
0.38444 |
Point Group is C∞v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.276 |
C2 | 0.000 | 0.000 | -0.040 |
O3 | 0.000 | 0.000 | 1.147 |
N1 | C2 | O3 | |
---|---|---|---|
N1 | 1.2357 | 2.4227 | C2 | 1.2357 | 1.1870 | O3 | 2.4227 | 1.1870 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.185 | |||
2 | C | 0.275 | |||
3 | O | -0.091 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.742 | 0.742 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 1.358 | 0.000 | 0.000 |
y | 0.000 | 1.460 | 0.000 |
z | 0.000 | 0.000 | 4.137 |
<r2> | 32.222 |
---|---|
(<r2>)1/2 | 5.676 |