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 | -516.790369 |
Energy at 298.15K | |
HF Energy | -516.334829 |
Nuclear repulsion energy | 49.632698 |
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 | 3496 | 3331 | 0.13 | |||
2 | A1 | 2303 | 2194 | 2065.42 | |||
3 | A1 | 1117 | 1064 | 124.66 | |||
4 | A1 | 188 | 179 | 33.66 | |||
5 | E | 3642 | 3470 | 24.27 | |||
5 | E | 3642 | 3470 | 24.27 | |||
6 | E | 1665 | 1587 | 20.75 | |||
6 | E | 1665 | 1587 | 20.75 | |||
7 | E | 816 | 778 | 28.38 | |||
7 | E | 816 | 778 | 28.38 | |||
8 | E | 233 | 222 | 15.44 | |||
8 | E | 233 | 222 | 15.44 |
A | B | C |
---|---|---|
6.27609 | 0.14760 | 0.14760 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.885 |
Cl2 | 0.000 | 0.000 | 1.183 |
H3 | 0.000 | 0.943 | -2.256 |
H4 | 0.816 | -0.471 | -2.256 |
H5 | -0.816 | -0.471 | -2.256 |
H6 | 0.000 | 0.000 | -0.145 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.0677 | 1.0129 | 1.0129 | 1.0129 | 1.7403 | Cl2 | 3.0677 | 3.5655 | 3.5655 | 3.5655 | 1.3274 | H3 | 1.0129 | 3.5655 | 1.6325 | 1.6325 | 2.3121 | H4 | 1.0129 | 3.5655 | 1.6325 | 1.6325 | 2.3121 | H5 | 1.0129 | 3.5655 | 1.6325 | 1.6325 | 2.3121 | H6 | 1.7403 | 1.3274 | 2.3121 | 2.3121 | 2.3121 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 107.389 | |
H3 | N1 | H5 | 107.389 | H3 | N1 | H6 | 111.481 | |
H4 | N1 | H5 | 107.389 | H4 | N1 | H6 | 111.481 | |
H5 | N1 | H6 | 111.481 |