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 | -516.738854 |
Energy at 298.15K | |
HF Energy | -516.316865 |
Nuclear repulsion energy | 49.387926 |
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 | 3527 | 3346 | 2.01 | |||
2 | A1 | 2435 | 2310 | 1805.51 | |||
3 | A1 | 1181 | 1120 | 125.31 | |||
4 | A1 | 202 | 191 | 25.72 | |||
5 | E | 3668 | 3480 | 13.93 | |||
5 | E | 3668 | 3480 | 13.93 | |||
6 | E | 1665 | 1579 | 22.88 | |||
6 | E | 1665 | 1579 | 22.88 | |||
7 | E | 830 | 788 | 64.21 | |||
7 | E | 830 | 788 | 64.21 | |||
8 | E | 263 | 250 | 19.04 | |||
8 | E | 263 | 250 | 19.04 |
A | B | C |
---|---|---|
6.29510 | 0.14530 | 0.14530 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.900 |
Cl2 | 0.000 | 0.000 | 1.192 |
H3 | 0.000 | 0.941 | -2.278 |
H4 | 0.815 | -0.471 | -2.278 |
H5 | -0.815 | -0.471 | -2.278 |
H6 | 0.000 | 0.000 | -0.129 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.0913 | 1.0144 | 1.0144 | 1.0144 | 1.7710 | Cl2 | 3.0913 | 3.5952 | 3.5952 | 3.5952 | 1.3203 | H3 | 1.0144 | 3.5952 | 1.6301 | 1.6301 | 2.3465 | H4 | 1.0144 | 3.5952 | 1.6301 | 1.6301 | 2.3465 | H5 | 1.0144 | 3.5952 | 1.6301 | 1.6301 | 2.3465 | H6 | 1.7710 | 1.3203 | 2.3465 | 2.3465 | 2.3465 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 106.926 | |
H3 | N1 | H5 | 106.926 | H3 | N1 | H6 | 111.910 | |
H4 | N1 | H5 | 106.926 | H4 | N1 | H6 | 111.910 | |
H5 | N1 | H6 | 111.910 |