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 | -516.744501 |
Energy at 298.15K | |
HF Energy | -516.320101 |
Nuclear repulsion energy | 48.792634 |
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 | 3547 | 3312 | 0.32 | |||
2 | A1 | 2584 | 2412 | 1292.71 | |||
3 | A1 | 1186 | 1108 | 147.90 | |||
4 | A1 | 178 | 166 | 16.88 | |||
5 | E | 3672 | 3428 | 9.28 | |||
5 | E | 3672 | 3428 | 9.28 | |||
6 | E | 1670 | 1559 | 22.87 | |||
6 | E | 1670 | 1559 | 22.87 | |||
7 | E | 732 | 684 | 71.61 | |||
7 | E | 732 | 684 | 71.61 | |||
8 | E | 227 | 212 | 18.91 | |||
8 | E | 227 | 212 | 18.91 |
A | B | C |
---|---|---|
6.33554 | 0.13933 | 0.13933 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.944 |
Cl2 | 0.000 | 0.000 | 1.216 |
H3 | 0.000 | 0.938 | -2.322 |
H4 | 0.812 | -0.469 | -2.322 |
H5 | -0.812 | -0.469 | -2.322 |
H6 | 0.000 | 0.000 | -0.094 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1598 | 1.0115 | 1.0115 | 1.0115 | 1.8496 | Cl2 | 3.1598 | 3.6602 | 3.6602 | 3.6602 | 1.3101 | H3 | 1.0115 | 3.6602 | 1.6249 | 1.6249 | 2.4173 | H4 | 1.0115 | 3.6602 | 1.6249 | 1.6249 | 2.4173 | H5 | 1.0115 | 3.6602 | 1.6249 | 1.6249 | 2.4173 | H6 | 1.8496 | 1.3101 | 2.4173 | 2.4173 | 2.4173 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 106.877 | |
H3 | N1 | H5 | 106.877 | H3 | N1 | H6 | 111.955 | |
H4 | N1 | H5 | 106.878 | H4 | N1 | H6 | 111.955 | |
H5 | N1 | H6 | 111.955 |