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 | -516.640945 |
Energy at 298.15K | |
HF Energy | -516.279440 |
Nuclear repulsion energy | 48.620269 |
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 | 3581 | 3332 | 0.08 | |||
2 | A1 | 2660 | 2475 | 1184.49 | |||
3 | A1 | 1179 | 1097 | 174.52 | |||
4 | A1 | 175 | 163 | 14.13 | |||
5 | E | 3720 | 3461 | 12.09 | |||
5 | E | 3720 | 3461 | 12.09 | |||
6 | E | 1707 | 1588 | 28.69 | |||
6 | E | 1707 | 1588 | 28.69 | |||
7 | E | 718 | 668 | 81.18 | |||
7 | E | 718 | 668 | 81.18 | |||
8 | E | 238 | 221 | 19.59 | |||
8 | E | 238 | 221 | 19.59 |
A | B | C |
---|---|---|
6.29880 | 0.13757 | 0.13757 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.959 |
Cl2 | 0.000 | 0.000 | 1.223 |
H3 | 0.000 | 0.941 | -2.332 |
H4 | 0.815 | -0.470 | -2.332 |
H5 | -0.815 | -0.470 | -2.332 |
H6 | 0.000 | 0.000 | -0.078 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1816 | 1.0123 | 1.0123 | 1.0123 | 1.8811 | Cl2 | 3.1816 | 3.6775 | 3.6775 | 3.6775 | 1.3005 | H3 | 1.0123 | 3.6775 | 1.6296 | 1.6296 | 2.4430 | H4 | 1.0123 | 3.6775 | 1.6296 | 1.6296 | 2.4430 | H5 | 1.0123 | 3.6775 | 1.6296 | 1.6296 | 2.4430 | H6 | 1.8811 | 1.3005 | 2.4430 | 2.4430 | 2.4430 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 107.203 | |
H3 | N1 | H5 | 107.203 | H3 | N1 | H6 | 111.654 | |
H4 | N1 | H5 | 107.203 | H4 | N1 | H6 | 111.654 | |
H5 | N1 | H6 | 111.654 |