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 | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -516.770180 |
Energy at 298.15K | |
HF Energy | -516.336497 |
Nuclear repulsion energy | 48.816227 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3586 | 3586 | 0.23 | |||
2 | A1 | 2600 | 2600 | 1365.42 | |||
3 | A1 | 1143 | 1143 | 155.47 | |||
4 | A1 | 167 | 167 | 17.14 | |||
5 | E | 3713 | 3713 | 17.18 | |||
5 | E | 3713 | 3713 | 17.18 | |||
6 | E | 1716 | 1716 | 20.63 | |||
6 | E | 1716 | 1716 | 20.63 | |||
7 | E | 709 | 709 | 36.31 | |||
7 | E | 709 | 709 | 36.31 | |||
8 | E | 215 | 215 | 17.18 | |||
8 | E | 215 | 215 | 17.18 |
A | B | C |
---|---|---|
6.34857 | 0.13876 | 0.13876 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.951 |
Cl2 | 0.000 | 0.000 | 1.218 |
H3 | 0.000 | 0.937 | -2.318 |
H4 | 0.812 | -0.469 | -2.318 |
H5 | -0.812 | -0.469 | -2.318 |
H6 | 0.000 | 0.000 | -0.086 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1689 | 1.0063 | 1.0063 | 1.0063 | 1.8657 | Cl2 | 3.1689 | 3.6575 | 3.6575 | 3.6575 | 1.3032 | H3 | 1.0063 | 3.6575 | 1.6232 | 1.6232 | 2.4210 | H4 | 1.0063 | 3.6575 | 1.6232 | 1.6232 | 2.4210 | H5 | 1.0063 | 3.6575 | 1.6232 | 1.6232 | 2.4210 | H6 | 1.8657 | 1.3032 | 2.4210 | 2.4210 | 2.4210 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 107.517 | |
H3 | N1 | H5 | 107.517 | H3 | N1 | H6 | 111.361 | |
H4 | N1 | H5 | 107.517 | H4 | N1 | H6 | 111.361 | |
H5 | N1 | H6 | 111.361 |