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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -164.396733 |
Energy at 298.15K | |
HF Energy | -163.861285 |
Nuclear repulsion energy | 60.546171 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3501 | 3501 | ||||
2 | A' | 2326 | 2326 | ||||
3 | A' | 1245 | 1245 | ||||
4 | A' | 1138 | 1138 | ||||
5 | A' | 535 | 535 | ||||
6 | A" | 547 | 547 |
A | B | C |
---|---|---|
19.69742 | 0.38865 | 0.38113 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.204 | -1.131 | 0.000 |
N2 | 0.000 | 0.110 | 0.000 |
N3 | -0.378 | 1.208 | 0.000 |
H4 | 1.216 | -1.308 | 0.000 |
N1 | N2 | N3 | H4 | |
---|---|---|---|---|
N1 | 1.2582 | 2.4101 | 1.0268 | N2 | 1.2582 | 1.1605 | 1.8678 | N3 | 2.4101 | 1.1605 | 2.9775 | H4 | 1.0268 | 1.8678 | 2.9775 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | N3 | 170.337 | N2 | N1 | H4 | 109.235 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.380 | |||
2 | N | 0.663 | |||
3 | N | -0.420 | |||
4 | H | 0.138 |
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> | 34.675 |
---|---|
(<r2>)1/2 | 5.889 |