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 | 2Π |
hartrees | |
---|---|
Energy at 0K | -167.854275 |
Energy at 298.15K | -167.854154 |
HF Energy | -167.708929 |
Nuclear repulsion energy | 51.626064 |
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 | 2046 | 1942 | 90.64 | |||
2 | Σ | 1283 | 1218 | 8.54 | |||
3 | Π | 553 | 525 | 14.02 | |||
4 | Π | 490 | 465 | 39.32 |
B |
---|
0.38454 |
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 | 1.146 |
N1 | C2 | O3 | |
---|---|---|---|
N1 | 1.2361 | 2.4224 | C2 | 1.2361 | 1.1863 | O3 | 2.4224 | 1.1863 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.353 | |||
2 | C | 0.686 | |||
3 | O | -0.334 |
x | y | z | |
---|---|---|---|
x | 1.302 | 0.000 | 0.000 |
y | 0.000 | 1.427 | 0.000 |
z | 0.000 | 0.000 | 4.145 |
<r2> | 32.423 |
---|---|
(<r2>)1/2 | 5.694 |