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 | -164.341068 |
Energy at 298.15K | |
HF Energy | -163.828405 |
Nuclear repulsion energy | 60.718937 |
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' | 3519 | 3519 | ||||
2 | A' | 2391 | 2391 | ||||
3 | A' | 1268 | 1268 | ||||
4 | A' | 1128 | 1128 | ||||
5 | A' | 549 | 549 | ||||
6 | A" | 575 | 575 |
A | B | C |
---|---|---|
20.29177 | 0.39054 | 0.38317 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.162 | -1.133 | 0.000 |
N2 | 0.000 | 0.108 | 0.000 |
N3 | -0.327 | 1.220 | 0.000 |
H4 | 1.159 | -1.362 | 0.000 |
N1 | N2 | N3 | H4 | |
---|---|---|---|---|
N1 | 1.2513 | 2.4033 | 1.0235 | N2 | 1.2513 | 1.1593 | 1.8716 | N3 | 2.4033 | 1.1593 | 2.9789 | H4 | 1.0235 | 1.8716 | 2.9789 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | N3 | 171.027 | N2 | N1 | H4 | 110.325 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.544 | |||
2 | N | 0.313 | |||
3 | N | -0.158 | |||
4 | H | 0.388 |
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> | 34.423 |
---|---|
(<r2>)1/2 | 5.867 |