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 | -513.946346 |
Energy at 298.15K | |
HF Energy | -513.777818 |
Nuclear repulsion energy | 50.448759 |
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 | 3406 | 3251 | 25.10 | |||
2 | A1 | 1450 | 1384 | 2507.79 | |||
3 | A1 | 1364 | 1302 | 1540.36 | |||
4 | A1 | 398 | 380 | 141.99 | |||
5 | E | 3534 | 3373 | 68.29 | |||
5 | E | 3534 | 3373 | 68.29 | |||
6 | E | 1772 | 1692 | 16.80 | |||
6 | E | 1772 | 1692 | 16.80 | |||
7 | E | 1575 | 1504 | 135.69 | |||
7 | E | 1575 | 1504 | 135.69 | |||
8 | E | 367 | 350 | 3.73 | |||
8 | E | 367 | 350 | 3.73 |
A | B | C |
---|---|---|
5.87415 | 0.16202 | 0.16202 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.783 |
Cl2 | 0.000 | 0.000 | 1.141 |
H3 | 0.000 | 0.974 | -2.106 |
H4 | 0.844 | -0.487 | -2.106 |
H5 | -0.844 | -0.487 | -2.106 |
H6 | 0.000 | 0.000 | -0.596 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 2.9240 | 1.0264 | 1.0264 | 1.0264 | 1.1873 | Cl2 | 2.9240 | 3.3899 | 3.3899 | 3.3899 | 1.7366 | H3 | 1.0264 | 3.3899 | 1.6875 | 1.6875 | 1.7973 | H4 | 1.0264 | 3.3899 | 1.6875 | 1.6875 | 1.7973 | H5 | 1.0264 | 3.3899 | 1.6875 | 1.6875 | 1.7973 | H6 | 1.1873 | 1.7366 | 1.7973 | 1.7973 | 1.7973 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 110.579 | |
H3 | N1 | H5 | 110.579 | H3 | N1 | H6 | 108.339 | |
H4 | N1 | H5 | 110.579 | H4 | N1 | H6 | 108.339 | |
H5 | N1 | H6 | 108.339 |