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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 | -516.667054 |
Energy at 298.15K | |
HF Energy | -516.297470 |
Nuclear repulsion energy | 48.458550 |
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 | 3476 | 3293 | 0.51 | |||
2 | A1 | 2596 | 2459 | 1326.73 | |||
3 | A1 | 1187 | 1125 | 84.12 | |||
4 | A1 | 184 | 175 | 17.26 | |||
5 | E | 3605 | 3415 | 5.01 | |||
5 | E | 3605 | 3415 | 5.01 | |||
6 | E | 1680 | 1592 | 13.68 | |||
6 | E | 1680 | 1592 | 13.68 | |||
7 | E | 741 | 702 | 64.11 | |||
7 | E | 741 | 702 | 64.11 | |||
8 | E | 221 | 210 | 21.24 | |||
8 | E | 221 | 210 | 21.24 |
A | B | C |
---|---|---|
6.29914 | 0.13809 | 0.13809 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.946 |
Cl2 | 0.000 | 0.000 | 1.222 |
H3 | 0.000 | 0.941 | -2.353 |
H4 | 0.815 | -0.470 | -2.353 |
H5 | -0.815 | -0.470 | -2.353 |
H6 | 0.000 | 0.000 | -0.098 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1686 | 1.0248 | 1.0248 | 1.0248 | 1.8480 | Cl2 | 3.1686 | 3.6966 | 3.6966 | 3.6966 | 1.3207 | H3 | 1.0248 | 3.6966 | 1.6295 | 1.6295 | 2.4427 | H4 | 1.0248 | 3.6966 | 1.6295 | 1.6295 | 2.4427 | H5 | 1.0248 | 3.6966 | 1.6295 | 1.6295 | 2.4427 | H6 | 1.8480 | 1.3207 | 2.4427 | 2.4427 | 2.4427 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 105.323 | |
H3 | N1 | H5 | 105.323 | H3 | N1 | H6 | 113.356 | |
H4 | N1 | H5 | 105.323 | H4 | N1 | H6 | 113.356 | |
H5 | N1 | H6 | 113.356 |