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 | -996.683322 |
Energy at 298.15K | -996.685419 |
HF Energy | -995.931440 |
Nuclear repulsion energy | 189.956994 |
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 | 3196 | 3055 | 1.25 | |||
2 | A1 | 1689 | 1615 | 56.86 | |||
3 | A1 | 1420 | 1357 | 0.04 | |||
4 | A1 | 615 | 588 | 12.47 | |||
5 | A1 | 300 | 287 | 0.04 | |||
6 | A2 | 709 | 677 | 0.00 | |||
7 | B1 | 910 | 870 | 40.66 | |||
8 | B1 | 467 | 446 | 4.90 | |||
9 | B2 | 3295 | 3149 | 0.12 | |||
10 | B2 | 1127 | 1077 | 82.24 | |||
11 | B2 | 816 | 780 | 69.41 | |||
12 | B2 | 374 | 358 | 0.58 |
A | B | C |
---|---|---|
0.24942 | 0.11275 | 0.07765 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.725 |
C2 | 0.000 | 0.000 | 0.401 |
H3 | 0.000 | 0.934 | 2.253 |
H4 | 0.000 | -0.934 | 2.253 |
Cl5 | 0.000 | 1.468 | -0.508 |
Cl6 | 0.000 | -1.468 | -0.508 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3242 | 1.0725 | 1.0725 | 2.6727 | 2.6727 | C2 | 1.3242 | 2.0739 | 2.0739 | 1.7270 | 1.7270 | H3 | 1.0725 | 2.0739 | 1.8673 | 2.8122 | 3.6596 | H4 | 1.0725 | 2.0739 | 1.8673 | 3.6596 | 2.8122 | Cl5 | 2.6727 | 1.7270 | 2.8122 | 3.6596 | 2.9368 | Cl6 | 2.6727 | 1.7270 | 3.6596 | 2.8122 | 2.9368 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 121.761 | C1 | C2 | Cl6 | 121.761 | |
C2 | C1 | H3 | 119.474 | C2 | C1 | H4 | 119.474 | |
H3 | C1 | H4 | 121.053 | Cl5 | C2 | Cl6 | 116.478 |