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 | -958.550004 |
Energy at 298.15K | -958.552486 |
HF Energy | -958.039023 |
Nuclear repulsion energy | 132.861096 |
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 | 3120 | 3030 | ||||
2 | A1 | 1443 | 1401 | ||||
3 | A1 | 708 | 688 | ||||
4 | A1 | 283 | 275 | ||||
5 | A2 | 1167 | 1133 | ||||
6 | B1 | 3205 | 3113 | ||||
7 | B1 | 894 | 869 | ||||
8 | B2 | 1273 | 1237 | ||||
9 | B2 | 754 | 732 |
A | B | C |
---|---|---|
1.04626 | 0.10769 | 0.09957 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.780 |
H2 | -0.911 | 0.000 | 1.389 |
H3 | 0.911 | 0.000 | 1.389 |
Cl4 | 0.000 | 1.488 | -0.219 |
Cl5 | 0.000 | -1.488 | -0.219 |
C1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0961 | 1.0961 | 1.7926 | 1.7926 | H2 | 1.0961 | 1.8225 | 2.3733 | 2.3733 | H3 | 1.0961 | 1.8225 | 2.3733 | 2.3733 | Cl4 | 1.7926 | 2.3733 | 2.3733 | 2.9761 | Cl5 | 1.7926 | 2.3733 | 2.3733 | 2.9761 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | H3 | 112.475 | H2 | C1 | Cl4 | 108.052 | |
H2 | C1 | Cl5 | 108.052 | H3 | C1 | Cl4 | 108.052 | |
H3 | C1 | Cl5 | 108.052 | Cl4 | C1 | Cl5 | 112.223 |