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 | D*H | 2Πg |
hartrees | |
---|---|
Energy at 0K | -164.220812 |
Energy at 298.15K | -164.221994 |
HF Energy | -164.220812 |
Nuclear repulsion energy | 55.057170 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Σg | 1357 | 1357 | 0.00 | |||
2 | Σu | 1699 | 1699 | 190.44 | |||
3 | Πu | 609 | 609 | 2.61 | |||
3 | Πu | 500 | 500 | 10.85 |
B |
---|
0.43421 |
Point Group is D∞h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 0.000 |
N2 | 0.000 | 0.000 | 1.177 |
N3 | 0.000 | 0.000 | -1.177 |
N1 | N2 | N3 | |
---|---|---|---|
N1 | 1.1774 | 1.1774 | N2 | 1.1774 | 2.3548 | N3 | 1.1774 | 2.3548 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N2 | N1 | N3 | 180.000 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | 0.049 | |||
2 | N | -0.025 | |||
3 | N | -0.025 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
x | y | z | |
---|---|---|---|
x | 1.970 | 0.000 | 0.000 |
y | 0.000 | 1.875 | 0.000 |
z | 0.000 | 0.000 | 5.301 |
<r2> | 30.013 |
---|---|
(<r2>)1/2 | 5.478 |