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 | -516.760166 |
Energy at 298.15K | |
HF Energy | -516.334573 |
Nuclear repulsion energy | 48.759409 |
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 | 3592 | 3340 | 1.03 | |||
2 | A1 | 2625 | 2440 | 1293.62 | |||
3 | A1 | 1154 | 1073 | 141.92 | |||
4 | A1 | 168 | 156 | 15.89 | |||
5 | E | 3720 | 3459 | 14.37 | |||
5 | E | 3720 | 3459 | 14.37 | |||
6 | E | 1721 | 1600 | 20.70 | |||
6 | E | 1721 | 1600 | 20.70 | |||
7 | E | 711 | 661 | 47.54 | |||
7 | E | 711 | 661 | 47.54 | |||
8 | E | 214 | 199 | 19.44 | |||
8 | E | 214 | 199 | 19.44 |
A | B | C |
---|---|---|
6.37100 | 0.13813 | 0.13813 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.956 |
Cl2 | 0.000 | 0.000 | 1.220 |
H3 | 0.000 | 0.935 | -2.325 |
H4 | 0.810 | -0.468 | -2.325 |
H5 | -0.810 | -0.468 | -2.325 |
H6 | 0.000 | 0.000 | -0.081 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1761 | 1.0057 | 1.0057 | 1.0057 | 1.8747 | Cl2 | 3.1761 | 3.6665 | 3.6665 | 3.6665 | 1.3013 | H3 | 1.0057 | 3.6665 | 1.6203 | 1.6203 | 2.4310 | H4 | 1.0057 | 3.6665 | 1.6203 | 1.6203 | 2.4310 | H5 | 1.0057 | 3.6665 | 1.6203 | 1.6203 | 2.4310 | H6 | 1.8747 | 1.3013 | 2.4310 | 2.4310 | 2.4310 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 107.335 | |
H3 | N1 | H5 | 107.335 | H3 | N1 | H6 | 111.531 | |
H4 | N1 | H5 | 107.335 | H4 | N1 | H6 | 111.531 | |
H5 | N1 | H6 | 111.531 |