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 | -510.690728 |
Energy at 298.15K | |
HF Energy | -510.619149 |
Nuclear repulsion energy | 51.168984 |
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 | 3617 | 3215 | 0.18 | |||
2 | A1 | 2287 | 2032 | 3985.21 | |||
3 | A1 | 1417 | 1260 | 1.86 | |||
4 | A1 | 431 | 383 | 67.77 | |||
5 | E | 3878 | 3448 | 3.21 | |||
5 | E | 3878 | 3448 | 3.21 | |||
6 | E | 1897 | 1686 | 5.83 | |||
6 | E | 1897 | 1686 | 5.83 | |||
7 | E | 1318 | 1172 | 117.85 | |||
7 | E | 1318 | 1172 | 117.85 | |||
8 | E | 397 | 353 | 18.31 | |||
8 | E | 397 | 353 | 18.31 |
A | B | C |
---|---|---|
5.97075 | 0.16841 | 0.16841 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.738 |
Cl2 | 0.000 | 0.000 | 1.114 |
H3 | 0.000 | 0.966 | -2.153 |
H4 | 0.837 | -0.483 | -2.153 |
H5 | -0.837 | -0.483 | -2.153 |
H6 | 0.000 | 0.000 | -0.317 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 2.8522 | 1.0518 | 1.0518 | 1.0518 | 1.4206 | Cl2 | 2.8522 | 3.4075 | 3.4075 | 3.4075 | 1.4316 | H3 | 1.0518 | 3.4075 | 1.6738 | 1.6738 | 2.0748 | H4 | 1.0518 | 3.4075 | 1.6738 | 1.6738 | 2.0748 | H5 | 1.0518 | 3.4075 | 1.6738 | 1.6738 | 2.0748 | H6 | 1.4206 | 1.4316 | 2.0748 | 2.0748 | 2.0748 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 105.431 | |
H3 | N1 | H5 | 105.431 | H3 | N1 | H6 | 113.260 | |
H4 | N1 | H5 | 105.431 | H4 | N1 | H6 | 113.260 | |
H5 | N1 | H6 | 113.260 |