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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -958.694157 |
Energy at 298.15K | -958.696657 |
HF Energy | -958.077473 |
Nuclear repulsion energy | 133.895794 |
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 | 3127 | 2966 | ||||
2 | A1 | 1473 | 1398 | ||||
3 | A1 | 721 | 684 | ||||
4 | A1 | 283 | 269 | ||||
5 | A2 | 1179 | 1118 | ||||
6 | B1 | 3203 | 3039 | ||||
7 | B1 | 906 | 859 | ||||
8 | B2 | 1292 | 1225 | ||||
9 | B2 | 775 | 735 |
A | B | C |
---|---|---|
1.07142 | 0.10909 | 0.10093 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.770 |
H2 | -0.897 | 0.000 | 1.378 |
H3 | 0.897 | 0.000 | 1.378 |
Cl4 | 0.000 | 1.479 | -0.217 |
Cl5 | 0.000 | -1.479 | -0.217 |
C1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0837 | 1.0837 | 1.7777 | 1.7777 | H2 | 1.0837 | 1.7943 | 2.3526 | 2.3526 | H3 | 1.0837 | 1.7943 | 2.3526 | 2.3526 | Cl4 | 1.7777 | 2.3526 | 2.3526 | 2.9573 | Cl5 | 1.7777 | 2.3526 | 2.3526 | 2.9573 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | H3 | 111.757 | H2 | C1 | Cl4 | 108.143 | |
H2 | C1 | Cl5 | 108.143 | H3 | C1 | Cl4 | 108.143 | |
H3 | C1 | Cl5 | 108.143 | Cl4 | C1 | Cl5 | 112.564 |