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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -1065.910063 |
Energy at 298.15K | -1065.912316 |
HF Energy | -1065.461317 |
Nuclear repulsion energy | 252.312381 |
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' | 3199 | 3103 | ||||
2 | A' | 2979 | 2889 | ||||
3 | A' | 1602 | 1554 | ||||
4 | A' | 1420 | 1377 | ||||
5 | A' | 1194 | 1158 | ||||
6 | A' | 984 | 955 | ||||
7 | A' | 708 | 687 | ||||
8 | A' | 391 | 380 | ||||
9 | A' | 291 | 283 | ||||
10 | A' | 226 | 220 | ||||
11 | A" | 1194 | 1158 | ||||
12 | A" | 1010 | 979 | ||||
13 | A" | 652 | 632 | ||||
14 | A" | 275 | 267 | ||||
15 | A" | 75 | 73 |
A | B | C |
---|---|---|
0.09534 | 0.08798 | 0.04807 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.345 | 0.259 | 0.000 |
C2 | -0.945 | 1.095 | 0.000 |
H3 | 1.251 | 0.861 | 0.000 |
Cl4 | 0.345 | -0.830 | 1.550 |
Cl5 | 0.345 | -0.830 | -1.550 |
O6 | -0.939 | 2.343 | 0.000 |
H7 | -1.856 | 0.473 | 0.000 |
C1 | C2 | H3 | Cl4 | Cl5 | O6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5367 | 1.0885 | 1.8939 | 1.8939 | 2.4473 | 2.2110 | C2 | 1.5367 | 2.2084 | 2.7873 | 2.7873 | 1.2476 | 1.1037 | H3 | 1.0885 | 2.2084 | 2.4663 | 2.4663 | 2.6443 | 3.1315 | Cl4 | 1.8939 | 2.7873 | 2.4663 | 3.0992 | 3.7568 | 2.9901 | Cl5 | 1.8939 | 2.7873 | 2.4663 | 3.0992 | 3.7568 | 2.9901 | O6 | 2.4473 | 1.2476 | 2.6443 | 3.7568 | 3.7568 | 2.0829 | H7 | 2.2110 | 1.1037 | 3.1315 | 2.9901 | 2.9901 | 2.0829 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O6 | 122.705 | C1 | C2 | H7 | 112.697 | |
C2 | C1 | H3 | 113.442 | C2 | C1 | Cl4 | 108.232 | |
C2 | C1 | Cl5 | 108.232 | H3 | C1 | Cl4 | 108.545 | |
H3 | C1 | Cl5 | 108.545 | Cl4 | C1 | Cl5 | 109.815 | |
O6 | C2 | H7 | 124.598 |