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 | -516.697200 |
Energy at 298.15K | |
HF Energy | -516.317427 |
Nuclear repulsion energy | 48.682044 |
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 | 3521 | 3363 | 0.64 | |||
2 | A1 | 2612 | 2494 | 1282.45 | |||
3 | A1 | 1196 | 1142 | 127.56 | |||
4 | A1 | 185 | 177 | 16.07 | |||
5 | E | 3647 | 3484 | 6.24 | |||
5 | E | 3647 | 3484 | 6.24 | |||
6 | E | 1678 | 1602 | 20.42 | |||
6 | E | 1678 | 1602 | 20.42 | |||
7 | E | 745 | 712 | 68.08 | |||
7 | E | 745 | 712 | 68.08 | |||
8 | E | 246 | 235 | 19.55 | |||
8 | E | 246 | 235 | 19.55 |
A | B | C |
---|---|---|
6.31073 | 0.13866 | 0.13866 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.948 |
Cl2 | 0.000 | 0.000 | 1.219 |
H3 | 0.000 | 0.940 | -2.331 |
H4 | 0.814 | -0.470 | -2.331 |
H5 | -0.814 | -0.470 | -2.331 |
H6 | 0.000 | 0.000 | -0.089 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1666 | 1.0152 | 1.0152 | 1.0152 | 1.8591 | Cl2 | 3.1666 | 3.6725 | 3.6725 | 3.6725 | 1.3075 | H3 | 1.0152 | 3.6725 | 1.6280 | 1.6280 | 2.4316 | H4 | 1.0152 | 3.6725 | 1.6280 | 1.6280 | 2.4316 | H5 | 1.0152 | 3.6725 | 1.6280 | 1.6280 | 2.4316 | H6 | 1.8591 | 1.3075 | 2.4316 | 2.4316 | 2.4316 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 106.612 | |
H3 | N1 | H5 | 106.612 | H3 | N1 | H6 | 112.198 | |
H4 | N1 | H5 | 106.612 | H4 | N1 | H6 | 112.198 | |
H5 | N1 | H6 | 112.198 |