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 | -958.534107 |
Energy at 298.15K | -958.536589 |
HF Energy | -958.038918 |
Nuclear repulsion energy | 132.721092 |
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 | 3115 | 2998 | ||||
2 | A1 | 1441 | 1387 | ||||
3 | A1 | 708 | 681 | ||||
4 | A1 | 283 | 273 | ||||
5 | A2 | 1166 | 1123 | ||||
6 | B1 | 3200 | 3080 | ||||
7 | B1 | 897 | 863 | ||||
8 | B2 | 1275 | 1227 | ||||
9 | B2 | 754 | 725 |
A | B | C |
---|---|---|
1.04517 | 0.10743 | 0.09934 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.780 |
H2 | -0.912 | 0.000 | 1.390 |
H3 | 0.912 | 0.000 | 1.390 |
Cl4 | 0.000 | 1.490 | -0.219 |
Cl5 | 0.000 | -1.490 | -0.219 |
C1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0970 | 1.0970 | 1.7943 | 1.7943 | H2 | 1.0970 | 1.8241 | 2.3753 | 2.3753 | H3 | 1.0970 | 1.8241 | 2.3753 | 2.3753 | Cl4 | 1.7943 | 2.3753 | 2.3753 | 2.9798 | Cl5 | 1.7943 | 2.3753 | 2.3753 | 2.9798 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | H3 | 112.480 | H2 | C1 | Cl4 | 108.040 | |
H2 | C1 | Cl5 | 108.040 | H3 | C1 | Cl4 | 108.040 | |
H3 | C1 | Cl5 | 108.040 | Cl4 | C1 | Cl5 | 112.265 |