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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -538.625800 |
Energy at 298.15K | -538.631345 |
HF Energy | -538.178150 |
Nuclear repulsion energy | 103.052029 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3175 | 3016 | 19.26 | |||
2 | A' | 3131 | 2976 | 18.59 | |||
3 | A' | 3085 | 2931 | 14.11 | |||
4 | A' | 1518 | 1443 | 1.82 | |||
5 | A' | 1506 | 1431 | 1.54 | |||
6 | A' | 1436 | 1365 | 6.73 | |||
7 | A' | 1369 | 1301 | 38.27 | |||
8 | A' | 1115 | 1060 | 0.42 | |||
9 | A' | 1015 | 965 | 17.04 | |||
10 | A' | 724 | 688 | 21.41 | |||
11 | A' | 343 | 326 | 1.93 | |||
12 | A" | 3204 | 3044 | 21.45 | |||
13 | A" | 3181 | 3023 | 1.20 | |||
14 | A" | 1504 | 1430 | 7.23 | |||
15 | A" | 1305 | 1240 | 1.39 | |||
16 | A" | 1118 | 1062 | 0.21 | |||
17 | A" | 804 | 764 | 2.86 | |||
18 | A" | 292 | 278 | 0.05 |
A | B | C |
---|---|---|
1.04997 | 0.18428 | 0.16658 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.507 | 0.638 | 0.000 |
C2 | 0.000 | 0.810 | 0.000 |
H3 | 1.990 | 1.621 | 0.000 |
H4 | 1.833 | 0.089 | 0.885 |
H5 | 1.833 | 0.089 | -0.885 |
Cl6 | -0.825 | -0.775 | 0.000 |
H7 | -0.339 | 1.345 | 0.888 |
H8 | -0.339 | 1.345 | -0.888 |
C1 | C2 | H3 | H4 | H5 | Cl6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5168 | 1.0945 | 1.0919 | 1.0919 | 2.7268 | 2.1669 | 2.1669 | C2 | 1.5168 | 2.1483 | 2.1600 | 2.1600 | 1.7874 | 1.0902 | 1.0902 | H3 | 1.0945 | 2.1483 | 1.7762 | 1.7762 | 3.6961 | 2.5073 | 2.5073 | H4 | 1.0919 | 2.1600 | 1.7762 | 1.7706 | 2.9319 | 2.5096 | 3.0726 | H5 | 1.0919 | 2.1600 | 1.7762 | 1.7706 | 2.9319 | 3.0726 | 2.5096 | Cl6 | 2.7268 | 1.7874 | 3.6961 | 2.9319 | 2.9319 | 2.3493 | 2.3493 | H7 | 2.1669 | 1.0902 | 2.5073 | 2.5096 | 3.0726 | 2.3493 | 1.7750 | H8 | 2.1669 | 1.0902 | 2.5073 | 3.0726 | 2.5096 | 2.3493 | 1.7750 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl6 | 110.963 | C1 | C2 | H7 | 111.391 | |
C1 | C2 | H8 | 111.391 | C2 | C1 | H3 | 109.643 | |
C2 | C1 | H4 | 110.735 | C2 | C1 | H5 | 110.735 | |
H3 | C1 | H4 | 108.660 | H3 | C1 | H5 | 108.660 | |
H4 | C1 | H5 | 108.351 | Cl6 | C2 | H7 | 106.948 | |
Cl6 | C2 | H8 | 106.948 | H7 | C2 | H8 | 108.996 |