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 | -517.195065 |
Energy at 298.15K | |
HF Energy | -517.068579 |
Nuclear repulsion energy | 49.748438 |
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 | 3516 | 3516 | 3.16 | |||
2 | A1 | 2004 | 2004 | 2196.17 | |||
3 | A1 | 1198 | 1198 | 121.66 | |||
4 | A1 | 225 | 225 | 41.90 | |||
5 | E | 3643 | 3643 | 11.24 | |||
5 | E | 3643 | 3643 | 11.24 | |||
6 | E | 1746 | 1746 | 35.92 | |||
6 | E | 1746 | 1746 | 35.92 | |||
7 | E | 908 | 908 | 75.69 | |||
7 | E | 908 | 908 | 75.70 | |||
8 | E | 286 | 286 | 16.55 | |||
8 | E | 286 | 286 | 16.55 |
A | B | C |
---|---|---|
6.23339 | 0.14960 | 0.14960 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.872 |
Cl2 | 0.000 | 0.000 | 1.176 |
H3 | 0.000 | 0.946 | -2.234 |
H4 | 0.819 | -0.473 | -2.234 |
H5 | -0.819 | -0.473 | -2.234 |
H6 | 0.000 | 0.000 | -0.184 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.0477 | 1.0126 | 1.0126 | 1.0126 | 1.6882 | Cl2 | 3.0477 | 3.5382 | 3.5382 | 3.5382 | 1.3594 | H3 | 1.0126 | 3.5382 | 1.6381 | 1.6381 | 2.2576 | H4 | 1.0126 | 3.5382 | 1.6381 | 1.6381 | 2.2576 | H5 | 1.0126 | 3.5382 | 1.6381 | 1.6381 | 2.2576 | H6 | 1.6882 | 1.3594 | 2.2576 | 2.2576 | 2.2576 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 107.971 | |
H3 | N1 | H5 | 107.971 | H3 | N1 | H6 | 110.933 | |
H4 | N1 | H5 | 107.971 | H4 | N1 | H6 | 110.933 | |
H5 | N1 | H6 | 110.933 |