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 | -1029.044318 |
Energy at 298.15K | -1029.045272 |
HF Energy | -1028.631440 |
Nuclear repulsion energy | 230.849675 |
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' | 3430 | 3326 | ||||
2 | A' | 3180 | 3084 | ||||
3 | A' | 2141 | 2076 | ||||
4 | A' | 1289 | 1250 | ||||
5 | A' | 989 | 959 | ||||
6 | A' | 674 | 653 | ||||
7 | A' | 635 | 616 | ||||
8 | A' | 420 | 407 | ||||
9 | A' | 246 | 239 | ||||
10 | A' | 209 | 202 | ||||
11 | A" | 1179 | 1143 | ||||
12 | A" | 695 | 674 | ||||
13 | A" | 638 | 618 | ||||
14 | A" | 430 | 417 | ||||
15 | A" | 138 | 133 |
A | B | C |
---|---|---|
0.09618 | 0.09384 | 0.04963 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.673 | 2.053 | 0.000 |
C2 | -0.753 | 1.249 | 0.000 |
C3 | 0.393 | 0.364 | 0.000 |
Cl4 | 0.393 | -0.753 | 1.548 |
Cl5 | 0.393 | -0.753 | -1.548 |
H6 | -2.504 | 2.725 | 0.000 |
H7 | 1.357 | 0.870 | 0.000 |
C1 | C2 | C3 | Cl4 | Cl5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2217 | 2.6679 | 3.8122 | 3.8122 | 1.0691 | 3.2521 | C2 | 1.2217 | 1.4474 | 2.7775 | 2.7775 | 2.2904 | 2.1433 | C3 | 2.6679 | 1.4474 | 1.9088 | 1.9088 | 3.7371 | 1.0892 | Cl4 | 3.8122 | 2.7775 | 1.9088 | 3.0965 | 4.7834 | 2.4414 | Cl5 | 3.8122 | 2.7775 | 1.9088 | 3.0965 | 4.7834 | 2.4414 | H6 | 1.0691 | 2.2904 | 3.7371 | 4.7834 | 4.7834 | 4.2835 | H7 | 3.2521 | 2.1433 | 1.0892 | 2.4414 | 2.4414 | 4.2835 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 176.534 | C2 | C1 | H6 | 177.763 | |
C2 | C3 | Cl4 | 110.954 | C2 | C3 | Cl5 | 110.954 | |
C2 | C3 | H7 | 114.601 | Cl4 | C3 | Cl5 | 108.411 | |
Cl4 | C3 | H7 | 105.779 | Cl5 | C3 | H7 | 105.779 |