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 | -516.673063 |
Energy at 298.15K | |
HF Energy | -516.297180 |
Nuclear repulsion energy | 48.664365 |
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 | 3461 | 3347 | 0.00 | |||
2 | A1 | 2547 | 2463 | 0.00 | |||
3 | A1 | 1183 | 1144 | 0.00 | |||
4 | A1 | 192 | 185 | 0.00 | |||
5 | E | 3596 | 3477 | 0.00 | |||
5 | E | 3595 | 3476 | 0.00 | |||
6 | E | 1672 | 1617 | 0.00 | |||
6 | E | 1672 | 1617 | 0.00 | |||
7 | E | 764 | 738 | 0.00 | |||
7 | E | 764 | 738 | 0.00 | |||
8 | E | 222 | 215 | 0.00 | |||
8 | E | 222 | 215 | 0.00 |
A | B | C |
---|---|---|
6.29301 | 0.14015 | 0.14015 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.930 |
Cl2 | 0.000 | 0.000 | 1.214 |
H3 | 0.000 | 0.941 | -2.338 |
H4 | 0.815 | -0.471 | -2.338 |
H5 | -0.815 | -0.471 | -2.338 |
H6 | 0.000 | 0.000 | -0.111 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1439 | 1.0259 | 1.0259 | 1.0259 | 1.8193 | Cl2 | 3.1439 | 3.6745 | 3.6745 | 3.6745 | 1.3246 | H3 | 1.0259 | 3.6745 | 1.6303 | 1.6303 | 2.4180 | H4 | 1.0259 | 3.6745 | 1.6303 | 1.6303 | 2.4180 | H5 | 1.0259 | 3.6745 | 1.6303 | 1.6303 | 2.4180 | H6 | 1.8193 | 1.3246 | 2.4180 | 2.4180 | 2.4180 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 105.235 | |
H3 | N1 | H5 | 105.235 | H3 | N1 | H6 | 113.433 | |
H4 | N1 | H5 | 105.235 | H4 | N1 | H6 | 113.433 | |
H5 | N1 | H6 | 113.433 |