Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C3V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -516.632778 |
Energy at 298.15K | |
HF Energy | -516.297975 |
Nuclear repulsion energy | 48.550272 |
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 | 3561 | 3291 | 1.78 | |||
2 | A1 | 2643 | 2442 | 1342.36 | |||
3 | A1 | 1198 | 1107 | 104.40 | |||
4 | A1 | 182 | 168 | 16.82 | |||
5 | E | 3690 | 3409 | 8.67 | |||
5 | E | 3690 | 3409 | 8.67 | |||
6 | E | 1709 | 1579 | 15.56 | |||
6 | E | 1709 | 1579 | 15.56 | |||
7 | E | 744 | 687 | 68.64 | |||
7 | E | 744 | 687 | 68.64 | |||
8 | E | 226 | 209 | 21.09 | |||
8 | E | 226 | 209 | 21.09 |
A | B | C |
---|---|---|
6.34152 | 0.13809 | 0.13809 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.949 |
Cl2 | 0.000 | 0.000 | 1.222 |
H3 | 0.000 | 0.938 | -2.347 |
H4 | 0.812 | -0.469 | -2.347 |
H5 | -0.812 | -0.469 | -2.347 |
H6 | 0.000 | 0.000 | -0.093 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1705 | 1.0187 | 1.0187 | 1.0187 | 1.8554 | Cl2 | 3.1705 | 3.6898 | 3.6898 | 3.6898 | 1.3151 | H3 | 1.0187 | 3.6898 | 1.6241 | 1.6241 | 2.4409 | H4 | 1.0187 | 3.6898 | 1.6241 | 1.6241 | 2.4409 | H5 | 1.0187 | 3.6898 | 1.6241 | 1.6241 | 2.4409 | H6 | 1.8554 | 1.3151 | 2.4409 | 2.4409 | 2.4409 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 105.714 | |
H3 | N1 | H5 | 105.714 | H3 | N1 | H6 | 113.008 | |
H4 | N1 | H5 | 105.714 | H4 | N1 | H6 | 113.008 | |
H5 | N1 | H6 | 113.008 |