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 | -516.408956 |
Energy at 298.15K | |
HF Energy | -516.226715 |
Nuclear repulsion energy | 50.720364 |
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 | 3482 | 3482 | 24.46 | |||
2 | A1 | 1483 | 1483 | 2656.66 | |||
3 | A1 | 1397 | 1397 | 1734.73 | |||
4 | A1 | 387 | 387 | 200.21 | |||
5 | E | 3618 | 3618 | 60.37 | |||
5 | E | 3618 | 3618 | 60.37 | |||
6 | E | 1759 | 1759 | 30.87 | |||
6 | E | 1759 | 1759 | 30.87 | |||
7 | E | 1605 | 1605 | 115.06 | |||
7 | E | 1605 | 1605 | 115.06 | |||
8 | E | 377 | 377 | 4.83 | |||
8 | E | 377 | 377 | 4.83 |
A | B | C |
---|---|---|
5.94072 | 0.16370 | 0.16370 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.773 |
Cl2 | 0.000 | 0.000 | 1.136 |
H3 | 0.000 | 0.969 | -2.095 |
H4 | 0.839 | -0.484 | -2.095 |
H5 | -0.839 | -0.484 | -2.095 |
H6 | 0.000 | 0.000 | -0.609 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 2.9085 | 1.0208 | 1.0208 | 1.0208 | 1.1644 | Cl2 | 2.9085 | 3.3723 | 3.3723 | 3.3723 | 1.7441 | H3 | 1.0208 | 3.3723 | 1.6780 | 1.6780 | 1.7739 | H4 | 1.0208 | 3.3723 | 1.6780 | 1.6780 | 1.7739 | H5 | 1.0208 | 3.3723 | 1.6780 | 1.6780 | 1.7739 | H6 | 1.1644 | 1.7441 | 1.7739 | 1.7739 | 1.7739 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 110.552 | |
H3 | N1 | H5 | 110.552 | H3 | N1 | H6 | 108.368 | |
H4 | N1 | H5 | 110.552 | H4 | N1 | H6 | 108.368 | |
H5 | N1 | H6 | 108.368 |