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 | -516.565175 |
Energy at 298.15K | |
HF Energy | -516.257305 |
Nuclear repulsion energy | 48.619160 |
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 | 3557 | 3286 | 3.63 | |||
2 | A1 | 2580 | 2384 | 1154.71 | |||
3 | A1 | 1240 | 1145 | 157.82 | |||
4 | A1 | 195 | 180 | 13.71 | |||
5 | E | 3693 | 3411 | 9.07 | |||
5 | E | 3693 | 3411 | 9.07 | |||
6 | E | 1766 | 1631 | 28.13 | |||
6 | E | 1766 | 1631 | 28.13 | |||
7 | E | 742 | 685 | 103.83 | |||
7 | E | 742 | 685 | 103.83 | |||
8 | E | 249 | 230 | 23.61 | |||
8 | E | 249 | 230 | 23.61 |
A | B | C |
---|---|---|
6.29107 | 0.13816 | 0.13816 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.953 |
Cl2 | 0.000 | 0.000 | 1.221 |
H3 | 0.000 | 0.941 | -2.331 |
H4 | 0.815 | -0.471 | -2.331 |
H5 | -0.815 | -0.471 | -2.331 |
H6 | 0.000 | 0.000 | -0.090 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.1736 | 1.0144 | 1.0144 | 1.0144 | 1.8624 | Cl2 | 3.1736 | 3.6742 | 3.6742 | 3.6742 | 1.3112 | H3 | 1.0144 | 3.6742 | 1.6306 | 1.6306 | 2.4301 | H4 | 1.0144 | 3.6742 | 1.6306 | 1.6306 | 2.4301 | H5 | 1.0144 | 3.6742 | 1.6306 | 1.6306 | 2.4301 | H6 | 1.8624 | 1.3112 | 2.4301 | 2.4301 | 2.4301 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 106.966 | |
H3 | N1 | H5 | 106.966 | H3 | N1 | H6 | 111.873 | |
H4 | N1 | H5 | 106.966 | H4 | N1 | H6 | 111.873 | |
H5 | N1 | H6 | 111.873 |