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 | -1034.419398 |
Energy at 298.15K | -1034.420424 |
HF Energy | -1033.694274 |
Nuclear repulsion energy | 213.802797 |
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' | 3098 | 3032 | ||||
2 | A' | 2297 | 2248 | ||||
3 | A' | 1465 | 1434 | ||||
4 | A' | 1293 | 1266 | ||||
5 | A' | 1118 | 1094 | ||||
6 | A' | 736 | 720 | ||||
7 | A' | 622 | 609 | ||||
8 | A' | 406 | 397 | ||||
9 | A' | 272 | 267 | ||||
10 | A' | 93 | 91 | ||||
11 | A" | 3159 | 3092 | ||||
12 | A" | 1195 | 1169 | ||||
13 | A" | 912 | 893 | ||||
14 | A" | 321 | 314 | ||||
15 | A" | 177 | 174 |
A | B | C |
---|---|---|
0.55148 | 0.03091 | 0.02943 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.191 | 0.206 | 0.000 |
C2 | 0.000 | 0.502 | 0.000 |
C3 | -1.414 | 0.903 | 0.000 |
Cl4 | 2.800 | -0.219 | 0.000 |
Cl5 | -2.526 | -0.526 | 0.000 |
H6 | -1.652 | 1.497 | 0.898 |
H7 | -1.652 | 1.497 | -0.898 |
C1 | C2 | C3 | Cl4 | Cl5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.2268 | 2.6964 | 1.6642 | 3.7884 | 3.2485 | 3.2485 | C2 | 1.2268 | 1.4700 | 2.8909 | 2.7275 | 2.1273 | 2.1273 | C3 | 2.6964 | 1.4700 | 4.3606 | 1.8111 | 1.1026 | 1.1026 | Cl4 | 1.6642 | 2.8909 | 4.3606 | 5.3349 | 4.8545 | 4.8545 | Cl5 | 3.7884 | 2.7275 | 1.8111 | 5.3349 | 2.3799 | 2.3799 | H6 | 3.2485 | 2.1273 | 1.1026 | 4.8545 | 2.3799 | 1.7963 | H7 | 3.2485 | 2.1273 | 1.1026 | 4.8545 | 2.3799 | 1.7963 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 178.115 | C2 | C1 | Cl4 | 179.175 | |
C2 | C3 | Cl5 | 112.047 | C2 | C3 | H6 | 110.758 | |
C2 | C3 | H7 | 110.758 | Cl5 | C3 | H6 | 107.008 | |
Cl5 | C3 | H7 | 107.008 | H6 | C3 | H7 | 109.100 |