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 | -958.422505 |
Energy at 298.15K | -958.425027 |
HF Energy | -957.984683 |
Nuclear repulsion energy | 133.655274 |
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 | 3146 | 3027 | ||||
2 | A1 | 1509 | 1452 | ||||
3 | A1 | 733 | 705 | ||||
4 | A1 | 293 | 282 | ||||
5 | A2 | 1225 | 1179 | ||||
6 | B1 | 3222 | 3100 | ||||
7 | B1 | 935 | 899 | ||||
8 | B2 | 1354 | 1303 | ||||
9 | B2 | 791 | 761 |
A | B | C |
---|---|---|
1.07483 | 0.10855 | 0.10050 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.766 |
H2 | -0.898 | 0.000 | 1.384 |
H3 | 0.898 | 0.000 | 1.384 |
Cl4 | 0.000 | 1.482 | -0.217 |
Cl5 | 0.000 | -1.482 | -0.217 |
C1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0903 | 1.0903 | 1.7783 | 1.7783 | H2 | 1.0903 | 1.7969 | 2.3590 | 2.3590 | H3 | 1.0903 | 1.7969 | 2.3590 | 2.3590 | Cl4 | 1.7783 | 2.3590 | 2.3590 | 2.9647 | Cl5 | 1.7783 | 2.3590 | 2.3590 | 2.9647 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | H3 | 110.978 | H2 | C1 | Cl4 | 108.239 | |
H2 | C1 | Cl5 | 108.239 | H3 | C1 | Cl4 | 108.239 | |
H3 | C1 | Cl5 | 108.239 | Cl4 | C1 | Cl5 | 112.932 |
Electronic state