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 | -1034.466484 |
Energy at 298.15K | -1034.467222 |
HF Energy | -1033.702144 |
Nuclear repulsion energy | 213.262181 |
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' | 3086 | 2970 | ||||
2 | A' | 2279 | 2194 | ||||
3 | A' | 1452 | 1398 | ||||
4 | A' | 1276 | 1228 | ||||
5 | A' | 1109 | 1067 | ||||
6 | A' | 705 | 679 | ||||
7 | A' | 613 | 590 | ||||
8 | A' | 356 | 343 | ||||
9 | A' | 245 | 236 | ||||
10 | A' | 79 | 76 | ||||
11 | A" | 3148 | 3030 | ||||
12 | A" | 1178 | 1134 | ||||
13 | A" | 904 | 870 | ||||
14 | A" | 228 | 219 | ||||
15 | A" | 152 | 146 |
A | B | C |
---|---|---|
0.55107 | 0.03073 | 0.02928 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.196 | 0.210 | 0.000 |
C2 | 0.000 | 0.490 | 0.000 |
C3 | -1.408 | 0.913 | 0.000 |
Cl4 | 2.806 | -0.226 | 0.000 |
Cl5 | -2.537 | -0.520 | 0.000 |
H6 | -1.647 | 1.497 | 0.902 |
H7 | -1.647 | 1.497 | -0.902 |
C1 | C2 | C3 | Cl4 | Cl5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2281 | 2.6976 | 1.6682 | 3.8039 | 3.2478 | 3.2478 | C2 | 1.2281 | 1.4707 | 2.8959 | 2.7308 | 2.1304 | 2.1304 | C3 | 2.6976 | 1.4707 | 4.3657 | 1.8243 | 1.1002 | 1.1002 | Cl4 | 1.6682 | 2.8959 | 4.3657 | 5.3515 | 4.8587 | 4.8587 | Cl5 | 3.8039 | 2.7308 | 1.8243 | 5.3515 | 2.3819 | 2.3819 | H6 | 3.2478 | 2.1304 | 1.1002 | 4.8587 | 2.3819 | 1.8036 | H7 | 3.2478 | 2.1304 | 1.1002 | 4.8587 | 2.3819 | 1.8036 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 176.432 | C2 | C1 | Cl4 | 178.022 | |
C2 | C3 | Cl5 | 111.494 | C2 | C3 | H6 | 111.099 | |
C2 | C3 | H7 | 111.099 | Cl5 | C3 | H6 | 106.421 | |
Cl5 | C3 | H7 | 106.421 | H6 | C3 | H7 | 110.105 |