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 | -516.564981 |
Energy at 298.15K | |
HF Energy | -516.256463 |
Nuclear repulsion energy | 49.197116 |
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 | 3507 | 3307 | 5.53 | |||
2 | A1 | 2341 | 2208 | 1652.86 | |||
3 | A1 | 1220 | 1151 | 134.36 | |||
4 | A1 | 210 | 198 | 23.59 | |||
5 | E | 3659 | 3451 | 15.64 | |||
5 | E | 3659 | 3451 | 15.64 | |||
6 | E | 1740 | 1641 | 29.04 | |||
6 | E | 1740 | 1641 | 29.04 | |||
7 | E | 824 | 777 | 100.23 | |||
7 | E | 824 | 777 | 100.23 | |||
8 | E | 267 | 252 | 22.21 | |||
8 | E | 267 | 252 | 22.21 |
A | B | C |
---|---|---|
6.23502 | 0.14427 | 0.14427 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.907 |
Cl2 | 0.000 | 0.000 | 1.196 |
H3 | 0.000 | 0.946 | -2.284 |
H4 | 0.819 | -0.473 | -2.284 |
H5 | -0.819 | -0.473 | -2.284 |
H6 | 0.000 | 0.000 | -0.133 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1030 | 1.0179 | 1.0179 | 1.0179 | 1.7740 | Cl2 | 3.1030 | 3.6060 | 3.6060 | 3.6060 | 1.3290 | H3 | 1.0179 | 3.6060 | 1.6379 | 1.6379 | 2.3495 | H4 | 1.0179 | 3.6060 | 1.6379 | 1.6379 | 2.3495 | H5 | 1.0179 | 3.6060 | 1.6379 | 1.6379 | 2.3495 | H6 | 1.7740 | 1.3290 | 2.3495 | 2.3495 | 2.3495 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 107.126 | |
H3 | N1 | H5 | 107.126 | H3 | N1 | H6 | 111.725 | |
H4 | N1 | H5 | 107.126 | H4 | N1 | H6 | 111.725 | |
H5 | N1 | H6 | 111.725 |