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 | -499.389953 |
Energy at 298.15K | -499.392926 |
HF Energy | -499.092682 |
Nuclear repulsion energy | 51.110080 |
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 | 3098 | 2972 | ||||
2 | A1 | 1442 | 1383 | ||||
3 | A1 | 756 | 725 | ||||
4 | E | 3200 | 3069 | ||||
4 | E | 3199 | 3069 | ||||
5 | E | 1523 | 1461 | ||||
5 | E | 1523 | 1461 | ||||
6 | E | 1066 | 1023 | ||||
6 | E | 1066 | 1023 |
A | B | C |
---|---|---|
5.21209 | 0.44021 | 0.44021 |
Point Group is C3v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -1.130 |
Cl2 | 0.000 | 0.000 | 0.660 |
H3 | 0.000 | 1.034 | -1.481 |
H4 | 0.896 | -0.517 | -1.481 |
H5 | -0.896 | -0.517 | -1.481 |
C1 | Cl2 | H3 | H4 | H5 | |
---|---|---|---|---|---|
C1 | 1.7898 | 1.0924 | 1.0924 | 1.0924 | Cl2 | 1.7898 | 2.3782 | 2.3782 | 2.3782 | H3 | 1.0924 | 2.3782 | 1.7914 | 1.7914 | H4 | 1.0924 | 2.3782 | 1.7914 | 1.7914 | H5 | 1.0924 | 2.3782 | 1.7914 | 1.7914 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
Cl2 | C1 | H3 | 108.778 | Cl2 | C1 | H4 | 108.778 | |
Cl2 | C1 | H5 | 108.778 | H3 | C1 | H4 | 110.156 | |
H3 | C1 | H5 | 110.156 | H4 | C1 | H5 | 110.156 |