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 | -958.410928 |
Energy at 298.15K | -958.413469 |
HF Energy | -957.984825 |
Nuclear repulsion energy | 133.975485 |
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 | 3167 | 2990 | 10.14 | |||
2 | A1 | 1520 | 1435 | 0.04 | |||
3 | A1 | 744 | 703 | 13.30 | |||
4 | A1 | 297 | 281 | 0.71 | |||
5 | A2 | 1237 | 1168 | 0.00 | |||
6 | B1 | 3241 | 3061 | 0.86 | |||
7 | B1 | 943 | 890 | 1.61 | |||
8 | B2 | 1367 | 1290 | 50.24 | |||
9 | B2 | 810 | 765 | 113.51 |
A | B | C |
---|---|---|
1.07915 | 0.10909 | 0.10099 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 0.764 |
H2 | -0.896 | 0.000 | 1.382 |
H3 | 0.896 | 0.000 | 1.382 |
Cl4 | 0.000 | 1.479 | -0.216 |
Cl5 | 0.000 | -1.479 | -0.216 |
C1 | H2 | H3 | Cl4 | Cl5 | |
---|---|---|---|---|---|
C1 | 1.0888 | 1.0888 | 1.7740 | 1.7740 | H2 | 1.0888 | 1.7929 | 2.3545 | 2.3545 | H3 | 1.0888 | 1.7929 | 2.3545 | 2.3545 | Cl4 | 1.7740 | 2.3545 | 2.3545 | 2.9573 | Cl5 | 1.7740 | 2.3545 | 2.3545 | 2.9573 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | H3 | 110.841 | H2 | C1 | Cl4 | 108.274 | |
H2 | C1 | Cl5 | 108.274 | H3 | C1 | Cl4 | 108.274 | |
H3 | C1 | Cl5 | 108.274 | Cl4 | C1 | Cl5 | 112.924 |
Electronic state