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 | -513.953623 |
Energy at 298.15K | |
HF Energy | -513.778269 |
Nuclear repulsion energy | 50.428084 |
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 | 3430 | 3196 | 24.87 | |||
2 | A1 | 1584 | 1476 | 3944.21 | |||
3 | A1 | 1431 | 1333 | 72.43 | |||
4 | A1 | 388 | 362 | 154.42 | |||
5 | E | 3543 | 3300 | 64.81 | |||
5 | E | 3543 | 3300 | 64.81 | |||
6 | E | 1784 | 1662 | 11.68 | |||
6 | E | 1784 | 1662 | 11.68 | |||
7 | E | 1615 | 1504 | 143.96 | |||
7 | E | 1615 | 1504 | 143.96 | |||
8 | E | 364 | 340 | 2.95 | |||
8 | E | 364 | 340 | 2.95 |
A | B | C |
---|---|---|
5.89367 | 0.16162 | 0.16162 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.784 |
Cl2 | 0.000 | 0.000 | 1.143 |
H3 | 0.000 | 0.973 | -2.108 |
H4 | 0.842 | -0.486 | -2.108 |
H5 | -0.842 | -0.486 | -2.108 |
H6 | 0.000 | 0.000 | -0.620 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 2.9272 | 1.0251 | 1.0251 | 1.0251 | 1.1637 | Cl2 | 2.9272 | 3.3931 | 3.3931 | 3.3931 | 1.7634 | H3 | 1.0251 | 3.3931 | 1.6847 | 1.6847 | 1.7771 | H4 | 1.0251 | 3.3931 | 1.6847 | 1.6847 | 1.7771 | H5 | 1.0251 | 3.3931 | 1.6847 | 1.6847 | 1.7771 | H6 | 1.1637 | 1.7634 | 1.7771 | 1.7771 | 1.7771 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 110.520 | |
H3 | N1 | H5 | 110.520 | H3 | N1 | H6 | 108.401 | |
H4 | N1 | H5 | 110.520 | H4 | N1 | H6 | 108.401 | |
H5 | N1 | H6 | 108.401 |