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 | -517.257562 |
Energy at 298.15K | |
HF Energy | -517.098982 |
Nuclear repulsion energy | 49.482464 |
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 | 3498 | 3344 | 1.06 | |||
2 | A1 | 2266 | 2166 | 1957.00 | |||
3 | A1 | 1120 | 1071 | 113.10 | |||
4 | A1 | 193 | 185 | 30.52 | |||
5 | E | 3627 | 3466 | 16.28 | |||
5 | E | 3627 | 3466 | 16.28 | |||
6 | E | 1677 | 1603 | 21.84 | |||
6 | E | 1677 | 1603 | 21.84 | |||
7 | E | 813 | 778 | 38.42 | |||
7 | E | 813 | 778 | 38.42 | |||
8 | E | 239 | 229 | 17.30 | |||
8 | E | 239 | 228 | 17.31 |
A | B | C |
---|---|---|
6.27147 | 0.14623 | 0.14623 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.896 |
Cl2 | 0.000 | 0.000 | 1.188 |
H3 | 0.000 | 0.943 | -2.261 |
H4 | 0.817 | -0.471 | -2.261 |
H5 | -0.817 | -0.471 | -2.261 |
H6 | 0.000 | 0.000 | -0.144 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.0837 | 1.0113 | 1.0113 | 1.0113 | 1.7515 | Cl2 | 3.0837 | 3.5758 | 3.5758 | 3.5758 | 1.3321 | H3 | 1.0113 | 3.5758 | 1.6331 | 1.6331 | 2.3176 | H4 | 1.0113 | 3.5758 | 1.6331 | 1.6331 | 2.3176 | H5 | 1.0113 | 3.5758 | 1.6331 | 1.6331 | 2.3176 | H6 | 1.7515 | 1.3321 | 2.3176 | 2.3176 | 2.3176 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 107.696 | |
H3 | N1 | H5 | 107.696 | H3 | N1 | H6 | 111.193 | |
H4 | N1 | H5 | 107.696 | H4 | N1 | H6 | 111.193 | |
H5 | N1 | H6 | 111.193 |