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 | -996.388366 |
Energy at 298.15K | -996.390496 |
HF Energy | -995.829074 |
Nuclear repulsion energy | 190.039704 |
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 | 3275 | 3060 | 2.13 | |||
2 | A1 | 1693 | 1582 | 57.50 | |||
3 | A1 | 1453 | 1357 | 1.06 | |||
4 | A1 | 628 | 587 | 13.51 | |||
5 | A1 | 314 | 293 | 0.09 | |||
6 | A2 | 715 | 668 | 0.00 | |||
7 | B1 | 886 | 828 | 49.83 | |||
8 | B1 | 481 | 450 | 2.51 | |||
9 | B2 | 3388 | 3166 | 0.03 | |||
10 | B2 | 1142 | 1067 | 105.16 | |||
11 | B2 | 837 | 782 | 72.29 | |||
12 | B2 | 387 | 362 | 0.47 |
A | B | C |
---|---|---|
0.24988 | 0.11274 | 0.07769 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.746 |
C2 | 0.000 | 0.000 | 0.413 |
H3 | 0.000 | 0.930 | 2.289 |
H4 | 0.000 | -0.930 | 2.289 |
Cl5 | 0.000 | 1.454 | -0.516 |
Cl6 | 0.000 | -1.454 | -0.516 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3330 | 1.0771 | 1.0771 | 2.6885 | 2.6885 | C2 | 1.3330 | 2.0938 | 2.0938 | 1.7249 | 1.7249 | H3 | 1.0771 | 2.0938 | 1.8606 | 2.8528 | 3.6808 | H4 | 1.0771 | 2.0938 | 1.8606 | 3.6808 | 2.8528 | Cl5 | 2.6885 | 1.7249 | 2.8528 | 3.6808 | 2.9073 | Cl6 | 2.6885 | 1.7249 | 3.6808 | 2.8528 | 2.9073 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 122.571 | C1 | C2 | Cl6 | 122.571 | |
C2 | C1 | H3 | 120.263 | C2 | C1 | H4 | 120.263 | |
H3 | C1 | H4 | 119.473 | Cl5 | C2 | Cl6 | 114.858 |
Electronic state