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 | -535.128100 |
Energy at 298.15K | -535.131747 |
HF Energy | -534.885111 |
Nuclear repulsion energy | 90.621443 |
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' | 3159 | 3063 | ||||
2 | A' | 3125 | 3031 | ||||
3 | A' | 1556 | 1509 | ||||
4 | A' | 1530 | 1484 | ||||
5 | A' | 1246 | 1208 | ||||
6 | A' | 1057 | 1025 | ||||
7 | A' | 678 | 657 | ||||
8 | A' | 520 | 504 | ||||
9 | A' | 298 | 289 | ||||
10 | A" | 3267 | 3169 | ||||
11 | A" | 3198 | 3101 | ||||
12 | A" | 1297 | 1258 | ||||
13 | A" | 1059 | 1027 | ||||
14 | A" | 805 | 781 | ||||
15 | A" | 287 | 278 |
A | B | C |
---|---|---|
1.02833 | 0.17545 | 0.15955 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.468 | 0.904 | 0.000 |
C2 | 0.000 | 0.957 | 0.000 |
Cl3 | 0.702 | -0.909 | 0.000 |
H4 | -2.008 | 0.770 | 0.933 |
H5 | -2.008 | 0.770 | -0.933 |
H6 | 0.444 | 1.372 | -0.906 |
H7 | 0.444 | 1.372 | 0.906 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4690 | 2.8276 | 1.0864 | 1.0864 | 2.1667 | 2.1667 | C2 | 1.4690 | 1.9938 | 2.2224 | 2.2224 | 1.0909 | 1.0909 | Cl3 | 2.8276 | 1.9938 | 3.3220 | 3.3220 | 2.4682 | 2.4682 | H4 | 1.0864 | 2.2224 | 3.3220 | 1.8660 | 3.1236 | 2.5250 | H5 | 1.0864 | 2.2224 | 3.3220 | 1.8660 | 2.5250 | 3.1236 | H6 | 2.1667 | 1.0909 | 2.4682 | 3.1236 | 2.5250 | 1.8120 | H7 | 2.1667 | 1.0909 | 2.4682 | 2.5250 | 3.1236 | 1.8120 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 108.535 | C1 | C2 | H6 | 114.850 | |
C1 | C2 | H7 | 114.850 | C2 | C1 | H4 | 120.098 | |
C2 | C1 | H5 | 120.098 | Cl3 | C2 | H6 | 102.301 | |
Cl3 | C2 | H7 | 102.301 | H4 | C1 | H5 | 118.359 |