Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -516.855559 |
Energy at 298.15K | |
HF Energy | -516.334251 |
Nuclear repulsion energy | 48.886629 |
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 | 3531 | 3347 | 0.49 | |||
2 | A1 | 2551 | 2419 | 1359.31 | |||
3 | A1 | 1134 | 1075 | 126.36 | |||
4 | A1 | 174 | 165 | 17.53 | |||
5 | E | 3654 | 3464 | 11.80 | |||
5 | E | 3654 | 3464 | 11.80 | |||
6 | E | 1697 | 1609 | 19.53 | |||
6 | E | 1697 | 1609 | 19.53 | |||
7 | E | 733 | 695 | 42.69 | |||
7 | E | 733 | 695 | 42.69 | |||
8 | E | 219 | 208 | 20.03 | |||
8 | E | 219 | 208 | 20.03 |
A | B | C |
---|---|---|
6.33539 | 0.13984 | 0.13984 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.942 |
Cl2 | 0.000 | 0.000 | 1.213 |
H3 | 0.000 | 0.938 | -2.314 |
H4 | 0.812 | -0.469 | -2.314 |
H5 | -0.812 | -0.469 | -2.314 |
H6 | 0.000 | 0.000 | -0.094 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1551 | 1.0093 | 1.0093 | 1.0093 | 1.8481 | Cl2 | 3.1551 | 3.6500 | 3.6500 | 3.6500 | 1.3070 | H3 | 1.0093 | 3.6500 | 1.6249 | 1.6249 | 2.4105 | H4 | 1.0093 | 3.6500 | 1.6249 | 1.6249 | 2.4105 | H5 | 1.0093 | 3.6500 | 1.6249 | 1.6249 | 2.4105 | H6 | 1.8481 | 1.3070 | 2.4105 | 2.4105 | 2.4105 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 107.213 | |
H3 | N1 | H5 | 107.213 | H3 | N1 | H6 | 111.645 | |
H4 | N1 | H5 | 107.213 | H4 | N1 | H6 | 111.645 | |
H5 | N1 | H6 | 111.645 |