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 | 2A' |
hartrees | |
---|---|
Energy at 0K | -538.201165 |
Energy at 298.15K | -538.204801 |
HF Energy | -537.566899 |
Nuclear repulsion energy | 94.430506 |
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' | 3188 | 3054 | ||||
2 | A' | 3127 | 2995 | ||||
3 | A' | 1519 | 1456 | ||||
4 | A' | 1486 | 1424 | ||||
5 | A' | 1266 | 1213 | ||||
6 | A' | 1104 | 1058 | ||||
7 | A' | 681 | 652 | ||||
8 | A' | 595 | 570 | ||||
9 | A' | 306 | 293 | ||||
10 | A" | 3277 | 3139 | ||||
11 | A" | 3168 | 3035 | ||||
12 | A" | 1276 | 1222 | ||||
13 | A" | 1070 | 1025 | ||||
14 | A" | 786 | 753 | ||||
15 | A" | 226 | 216 |
A | B | C |
---|---|---|
1.09643 | 0.19275 | 0.17523 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.464 | 0.807 | 0.000 |
C2 | 0.000 | 0.868 | 0.000 |
Cl3 | 0.704 | -0.828 | 0.000 |
H4 | -1.996 | 0.673 | 0.926 |
H5 | -1.996 | 0.673 | -0.926 |
H6 | 0.403 | 1.338 | -0.887 |
H7 | 0.403 | 1.338 | 0.887 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4655 | 2.7160 | 1.0763 | 1.0763 | 2.1343 | 2.1343 | C2 | 1.4655 | 1.8367 | 2.2093 | 2.2093 | 1.0820 | 1.0820 | Cl3 | 2.7160 | 1.8367 | 3.2255 | 3.2255 | 2.3605 | 2.3605 | H4 | 1.0763 | 2.2093 | 3.2255 | 1.8516 | 3.0801 | 2.4901 | H5 | 1.0763 | 2.2093 | 3.2255 | 1.8516 | 2.4901 | 3.0801 | H6 | 2.1343 | 1.0820 | 2.3605 | 3.0801 | 2.4901 | 1.7749 | H7 | 2.1343 | 1.0820 | 2.3605 | 2.4901 | 3.0801 | 1.7749 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.166 | C1 | C2 | H6 | 112.953 | |
C1 | C2 | H7 | 112.953 | C2 | C1 | H4 | 119.951 | |
C2 | C1 | H5 | 119.951 | Cl3 | C2 | H6 | 104.984 | |
Cl3 | C2 | H7 | 104.984 | H4 | C1 | H5 | 118.668 |