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 | -996.684352 |
Energy at 298.15K | -996.686446 |
HF Energy | -995.931416 |
Nuclear repulsion energy | 189.932473 |
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 | 3192 | 3072 | 1.26 | |||
2 | A1 | 1687 | 1624 | 56.97 | |||
3 | A1 | 1418 | 1365 | 0.04 | |||
4 | A1 | 614 | 591 | 12.38 | |||
5 | A1 | 300 | 289 | 0.04 | |||
6 | A2 | 709 | 682 | 0.00 | |||
7 | B1 | 908 | 874 | 40.70 | |||
8 | B1 | 466 | 448 | 4.91 | |||
9 | B2 | 3291 | 3168 | 0.10 | |||
10 | B2 | 1125 | 1083 | 82.05 | |||
11 | B2 | 815 | 784 | 70.61 | |||
12 | B2 | 374 | 360 | 0.59 |
A | B | C |
---|---|---|
0.24924 | 0.11276 | 0.07764 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.726 |
C2 | 0.000 | 0.000 | 0.401 |
H3 | 0.000 | 0.934 | 2.254 |
H4 | 0.000 | -0.934 | 2.254 |
Cl5 | 0.000 | 1.469 | -0.508 |
Cl6 | 0.000 | -1.469 | -0.508 |
C1 | C2 | H3 | H4 | Cl5 | Cl6 | |
---|---|---|---|---|---|---|
C1 | 1.3251 | 1.0726 | 1.0726 | 2.6741 | 2.6741 | C2 | 1.3251 | 2.0748 | 2.0748 | 1.7276 | 1.7276 | H3 | 1.0726 | 2.0748 | 1.8676 | 2.8137 | 3.6610 | H4 | 1.0726 | 2.0748 | 1.8676 | 3.6610 | 2.8137 | Cl5 | 2.6741 | 1.7276 | 2.8137 | 3.6610 | 2.9376 | Cl6 | 2.6741 | 1.7276 | 3.6610 | 2.8137 | 2.9376 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl5 | 121.767 | C1 | C2 | Cl6 | 121.767 | |
C2 | C1 | H3 | 119.475 | C2 | C1 | H4 | 119.475 | |
H3 | C1 | H4 | 121.049 | Cl5 | C2 | Cl6 | 116.466 |