![]() |
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 | -514.136154 |
Energy at 298.15K | |
HF Energy | -513.876152 |
Nuclear repulsion energy | 50.580378 |
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 | 3454 | 3227 | 5.67 | |||
2 | A1 | 1740 | 1626 | 2667.99 | |||
3 | A1 | 1202 | 1123 | 261.68 | |||
4 | A1 | 260 | 243 | 86.65 | |||
5 | E | 3588 | 3352 | 11.85 | |||
5 | E | 3588 | 3352 | 11.85 | |||
6 | E | 1789 | 1671 | 27.51 | |||
6 | E | 1789 | 1671 | 27.51 | |||
7 | E | 1104 | 1032 | 101.37 | |||
7 | E | 1104 | 1032 | 101.37 | |||
8 | E | 341 | 318 | 16.72 | |||
8 | E | 341 | 318 | 16.72 |
A | B | C |
---|---|---|
5.95809 | 0.15852 | 0.15852 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.821 |
Cl2 | 0.000 | 0.000 | 1.142 |
H3 | 0.000 | 0.967 | -2.146 |
H4 | 0.838 | -0.484 | -2.146 |
H5 | -0.838 | -0.484 | -2.146 |
H6 | 0.000 | 0.000 | -0.231 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 2.9635 | 1.0204 | 1.0204 | 1.0204 | 1.5903 | Cl2 | 2.9635 | 3.4277 | 3.4277 | 3.4277 | 1.3733 | H3 | 1.0204 | 3.4277 | 1.6755 | 1.6755 | 2.1455 | H4 | 1.0204 | 3.4277 | 1.6755 | 1.6755 | 2.1455 | H5 | 1.0204 | 3.4277 | 1.6755 | 1.6755 | 2.1455 | H6 | 1.5903 | 1.3733 | 2.1455 | 2.1455 | 2.1455 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 110.366 | |
H3 | N1 | H5 | 110.366 | H3 | N1 | H6 | 108.561 | |
H4 | N1 | H5 | 110.366 | H4 | N1 | H6 | 108.561 | |
H5 | N1 | H6 | 108.561 |