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 | -996.397882 |
Energy at 298.15K | -996.399959 |
HF Energy | -995.831965 |
Nuclear repulsion energy | 189.974887 |
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 | 3267 | 3068 | 1.75 | |||
2 | A1 | 1677 | 1575 | 69.37 | |||
3 | A1 | 1449 | 1361 | 1.49 | |||
4 | A1 | 625 | 587 | 13.13 | |||
5 | A1 | 313 | 294 | 0.02 | |||
6 | A2 | 700 | 657 | 0.00 | |||
7 | B1 | 863 | 810 | 61.30 | |||
8 | B1 | 435 | 409 | 4.06 | |||
9 | B2 | 3379 | 3174 | 0.08 | |||
10 | B2 | 1138 | 1069 | 108.34 | |||
11 | B2 | 834 | 783 | 76.30 | |||
12 | B2 | 386 | 363 | 0.45 |
A | B | C |
---|---|---|
0.24952 | 0.11272 | 0.07764 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.748 |
C2 | 0.000 | 0.000 | 0.412 |
H3 | 0.000 | 0.931 | 2.290 |
H4 | 0.000 | -0.931 | 2.290 |
Cl5 | 0.000 | 1.454 | -0.516 |
Cl6 | 0.000 | -1.454 | -0.516 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3357 | 1.0778 | 1.0778 | 2.6903 | 2.6903 | C2 | 1.3357 | 2.0965 | 2.0965 | 1.7247 | 1.7247 | H3 | 1.0778 | 2.0965 | 1.8624 | 2.8545 | 3.6828 | H4 | 1.0778 | 2.0965 | 1.8624 | 3.6828 | 2.8545 | Cl5 | 2.6903 | 1.7247 | 2.8545 | 3.6828 | 2.9075 | Cl6 | 2.6903 | 1.7247 | 3.6828 | 2.8545 | 2.9075 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 122.550 | C1 | C2 | Cl6 | 122.550 | |
C2 | C1 | H3 | 120.231 | C2 | C1 | H4 | 120.231 | |
H3 | C1 | H4 | 119.537 | Cl5 | C2 | Cl6 | 114.900 |
Electronic state