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 | -996.548419 |
Energy at 298.15K | -996.550523 |
HF Energy | -995.844371 |
Nuclear repulsion energy | 189.787100 |
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 | 3223 | 3053 | 2.47 | |||
2 | A1 | 1697 | 1608 | 47.03 | |||
3 | A1 | 1428 | 1353 | 0.04 | |||
4 | A1 | 619 | 586 | 13.37 | |||
5 | A1 | 302 | 286 | 0.10 | |||
6 | A2 | 715 | 677 | 0.00 | |||
7 | B1 | 924 | 875 | 40.02 | |||
8 | B1 | 472 | 447 | 2.34 | |||
9 | B2 | 3325 | 3150 | 0.30 | |||
10 | B2 | 1131 | 1072 | 91.94 | |||
11 | B2 | 827 | 784 | 68.75 | |||
12 | B2 | 377 | 357 | 0.60 |
A | B | C |
---|---|---|
0.24885 | 0.11259 | 0.07752 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.727 |
C2 | 0.000 | 0.000 | 0.401 |
H3 | 0.000 | 0.936 | 2.258 |
H4 | 0.000 | -0.936 | 2.258 |
Cl5 | 0.000 | 1.469 | -0.508 |
Cl6 | 0.000 | -1.469 | -0.508 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3264 | 1.0760 | 1.0760 | 2.6751 | 2.6751 | C2 | 1.3264 | 2.0798 | 2.0798 | 1.7277 | 1.7277 | H3 | 1.0760 | 2.0798 | 1.8716 | 2.8175 | 3.6657 | H4 | 1.0760 | 2.0798 | 1.8716 | 3.6657 | 2.8175 | Cl5 | 2.6751 | 1.7277 | 2.8175 | 3.6657 | 2.9382 | Cl6 | 2.6751 | 1.7277 | 3.6657 | 2.8175 | 2.9382 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 121.752 | C1 | C2 | Cl6 | 121.752 | |
C2 | C1 | H3 | 119.571 | C2 | C1 | H4 | 119.571 | |
H3 | C1 | H4 | 120.859 | Cl5 | C2 | Cl6 | 116.497 |