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 | -1034.428495 |
Energy at 298.15K | -1034.429495 |
HF Energy | -1033.716353 |
Nuclear repulsion energy | 215.547437 |
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' | 3103 | 2971 | 12.27 | |||
2 | A' | 2346 | 2246 | 62.04 | |||
3 | A' | 1502 | 1438 | 1.65 | |||
4 | A' | 1358 | 1300 | 53.38 | |||
5 | A' | 1134 | 1085 | 0.26 | |||
6 | A' | 756 | 724 | 59.37 | |||
7 | A' | 637 | 610 | 20.35 | |||
8 | A' | 406 | 389 | 0.03 | |||
9 | A' | 282 | 270 | 1.34 | |||
10 | A' | 99 | 94 | 1.28 | |||
11 | A" | 3159 | 3025 | 1.94 | |||
12 | A" | 1242 | 1189 | 1.67 | |||
13 | A" | 939 | 899 | 0.41 | |||
14 | A" | 258 | 247 | 0.17 | |||
15 | A" | 181 | 173 | 7.82 |
A | B | C |
---|---|---|
0.57793 | 0.03123 | 0.02980 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.184 | 0.225 | 0.000 |
C2 | 0.000 | 0.467 | 0.000 |
C3 | -1.403 | 0.872 | 0.000 |
Cl4 | 2.784 | -0.181 | 0.000 |
Cl5 | -2.514 | -0.542 | 0.000 |
H6 | -1.632 | 1.460 | 0.891 |
H7 | -1.632 | 1.460 | -0.891 |
C1 | C2 | C3 | Cl4 | Cl5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2084 | 2.6670 | 1.6505 | 3.7771 | 3.2016 | 3.2016 | C2 | 1.2084 | 1.4607 | 2.8581 | 2.7091 | 2.1083 | 2.1083 | C3 | 2.6670 | 1.4607 | 4.3175 | 1.7981 | 1.0920 | 1.0920 | Cl4 | 1.6505 | 2.8581 | 4.3175 | 5.3103 | 4.7946 | 4.7946 | Cl5 | 3.7771 | 2.7091 | 1.7981 | 5.3103 | 2.3625 | 2.3625 | H6 | 3.2016 | 2.1083 | 1.0920 | 4.7946 | 2.3625 | 1.7818 | H7 | 3.2016 | 2.1083 | 1.0920 | 4.7946 | 2.3625 | 1.7818 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 175.427 | C2 | C1 | Cl4 | 177.279 | |
C2 | C3 | Cl5 | 112.054 | C2 | C3 | H6 | 110.536 | |
C2 | C3 | H7 | 110.536 | Cl5 | C3 | H6 | 107.114 | |
Cl5 | C3 | H7 | 107.114 | H6 | C3 | H7 | 109.352 |