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 | -516.636912 |
Energy at 298.15K | |
HF Energy | -516.297011 |
Nuclear repulsion energy | 49.126361 |
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 | 3494 | 3328 | 2.29 | |||
2 | A1 | 2452 | 2335 | 1804.46 | |||
3 | A1 | 1166 | 1111 | 84.71 | |||
4 | A1 | 200 | 191 | 25.45 | |||
5 | E | 3641 | 3468 | 13.24 | |||
5 | E | 3641 | 3468 | 13.24 | |||
6 | E | 1670 | 1590 | 15.53 | |||
6 | E | 1670 | 1590 | 15.53 | |||
7 | E | 818 | 779 | 62.50 | |||
7 | E | 818 | 779 | 62.50 | |||
8 | E | 234 | 223 | 20.86 | |||
8 | E | 234 | 223 | 20.86 |
A | B | C |
---|---|---|
6.28552 | 0.14419 | 0.14419 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | -1.902 |
Cl2 | 0.000 | 0.000 | 1.197 |
H3 | 0.000 | 0.942 | -2.302 |
H4 | 0.816 | -0.471 | -2.302 |
H5 | -0.816 | -0.471 | -2.302 |
H6 | 0.000 | 0.000 | -0.133 |
N1 | Cl2 | H3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 3.0992 | 1.0232 | 1.0232 | 1.0232 | 1.7685 | Cl2 | 3.0992 | 3.6237 | 3.6237 | 3.6237 | 1.3307 | H3 | 1.0232 | 3.6237 | 1.6313 | 1.6313 | 2.3642 | H4 | 1.0232 | 3.6237 | 1.6313 | 1.6313 | 2.3642 | H5 | 1.0232 | 3.6237 | 1.6313 | 1.6313 | 2.3642 | H6 | 1.7685 | 1.3307 | 2.3642 | 2.3642 | 2.3642 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | H6 | Cl2 | 180.000 | H3 | N1 | H4 | 105.714 | |
H3 | N1 | H5 | 105.714 | H3 | N1 | H6 | 113.009 | |
H4 | N1 | H5 | 105.714 | H4 | N1 | H6 | 113.009 | |
H5 | N1 | H6 | 113.009 |