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 | -537.921443 |
Energy at 298.15K | -537.925072 |
HF Energy | -537.527388 |
Nuclear repulsion energy | 94.004612 |
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' | 3217 | 3064 | 3.47 | |||
2 | A' | 3142 | 2993 | 15.84 | |||
3 | A' | 1504 | 1432 | 0.21 | |||
4 | A' | 1470 | 1400 | 2.66 | |||
5 | A' | 1274 | 1213 | 20.06 | |||
6 | A' | 1116 | 1063 | 7.45 | |||
7 | A' | 694 | 661 | 80.88 | |||
8 | A' | 605 | 577 | 10.17 | |||
9 | A' | 308 | 294 | 11.18 | |||
10 | A" | 3341 | 3182 | 2.77 | |||
11 | A" | 3217 | 3064 | 3.99 | |||
12 | A" | 1270 | 1210 | 0.07 | |||
13 | A" | 1075 | 1024 | 0.93 | |||
14 | A" | 783 | 746 | 1.26 | |||
15 | A" | 213 | 203 | 1.54 |
A | B | C |
---|---|---|
1.08190 | 0.19150 | 0.17412 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.480 | 0.805 | 0.000 |
C2 | 0.000 | 0.861 | 0.000 |
Cl3 | 0.712 | -0.823 | 0.000 |
H4 | -2.016 | 0.642 | 0.938 |
H5 | -2.016 | 0.642 | -0.938 |
H6 | 0.402 | 1.351 | -0.898 |
H7 | 0.402 | 1.351 | 0.898 |
C1 | C2 | Cl3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4812 | 2.7306 | 1.0923 | 1.0923 | 2.1556 | 2.1556 | C2 | 1.4812 | 1.8286 | 2.2346 | 2.2346 | 1.0991 | 1.0991 | Cl3 | 2.7306 | 1.8286 | 3.2361 | 3.2361 | 2.3724 | 2.3724 | H4 | 1.0923 | 2.2346 | 3.2361 | 1.8752 | 3.1178 | 2.5202 | H5 | 1.0923 | 2.2346 | 3.2361 | 1.8752 | 2.5202 | 3.1178 | H6 | 2.1556 | 1.0991 | 2.3724 | 3.1178 | 2.5202 | 1.7967 | H7 | 2.1556 | 1.0991 | 2.3724 | 2.5202 | 3.1178 | 1.7967 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | Cl3 | 110.738 | C1 | C2 | H6 | 112.473 | |
C1 | C2 | H7 | 112.473 | C2 | C1 | H4 | 119.758 | |
C2 | C1 | H5 | 119.758 | Cl3 | C2 | H6 | 105.531 | |
Cl3 | C2 | H7 | 105.531 | H4 | C1 | H5 | 118.264 |