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 | -636.022225 |
Energy at 298.15K | -636.024278 |
HF Energy | -635.694665 |
Nuclear repulsion energy | 136.240673 |
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' | 3345 | 3137 | 5.93 | |||
2 | A' | 3326 | 3119 | 2.09 | |||
3 | A' | 1770 | 1660 | 12.37 | |||
4 | A' | 1371 | 1285 | 0.19 | |||
5 | A' | 1283 | 1203 | 7.38 | |||
6 | A' | 1114 | 1045 | 103.53 | |||
7 | A' | 835 | 783 | 46.54 | |||
8 | A' | 430 | 403 | 2.20 | |||
9 | A' | 270 | 253 | 10.49 | |||
10 | A" | 974 | 914 | 81.37 | |||
11 | A" | 860 | 807 | 13.93 | |||
12 | A" | 269 | 252 | 5.63 |
A | B | C |
---|---|---|
1.77181 | 0.07712 | 0.07390 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.482 | 0.000 |
C2 | 1.060 | -0.318 | 0.000 |
Cl3 | -1.679 | -0.194 | 0.000 |
F4 | 2.341 | 0.239 | 0.000 |
H5 | 0.047 | 1.560 | 0.000 |
H6 | 1.068 | -1.398 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3279 | 1.8100 | 2.3533 | 1.0787 | 2.1625 | C2 | 1.3279 | 2.7411 | 1.3971 | 2.1335 | 1.0801 | Cl3 | 1.8100 | 2.7411 | 4.0428 | 2.4611 | 2.9988 | F4 | 2.3533 | 1.3971 | 4.0428 | 2.6466 | 2.0739 | H5 | 1.0787 | 2.1335 | 2.4611 | 2.6466 | 3.1293 | H6 | 2.1625 | 1.0801 | 2.9988 | 2.0739 | 3.1293 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.424 | C1 | C2 | H6 | 127.509 | |
C2 | C1 | Cl3 | 120.979 | C2 | C1 | H5 | 124.555 | |
Cl3 | C1 | H5 | 114.467 | F4 | C2 | H6 | 113.067 |