Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -636.058060 |
Energy at 298.15K | -636.059938 |
HF Energy | -635.716081 |
Nuclear repulsion energy | 134.336067 |
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' | 3281 | 3167 | 1.41 | |||
2 | A' | 3276 | 3162 | 9.19 | |||
3 | A' | 1631 | 1575 | 12.91 | |||
4 | A' | 1309 | 1263 | 1.56 | |||
5 | A' | 1241 | 1198 | 4.06 | |||
6 | A' | 1014 | 979 | 107.49 | |||
7 | A' | 796 | 768 | 39.52 | |||
8 | A' | 404 | 390 | 2.10 | |||
9 | A' | 250 | 241 | 9.97 | |||
10 | A" | 922 | 890 | 100.14 | |||
11 | A" | 730 | 705 | 3.21 | |||
12 | A" | 249 | 240 | 3.81 |
A | B | C |
---|---|---|
1.70371 | 0.07514 | 0.07197 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.494 | 0.000 |
C2 | 1.064 | -0.344 | 0.000 |
Cl3 | -1.701 | -0.172 | 0.000 |
F4 | 2.379 | 0.208 | 0.000 |
H5 | 0.071 | 1.581 | 0.000 |
H6 | 1.063 | -1.432 | 0.000 |
C1 | C2 | Cl3 | F4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3542 | 1.8272 | 2.3960 | 1.0885 | 2.2000 | C2 | 1.3542 | 2.7704 | 1.4260 | 2.1651 | 1.0880 | Cl3 | 1.8272 | 2.7704 | 4.0978 | 2.4928 | 3.0379 | F4 | 2.3960 | 1.4260 | 4.0978 | 2.6849 | 2.1021 | H5 | 1.0885 | 2.1651 | 2.4928 | 2.6849 | 3.1713 | H6 | 2.2000 | 1.0880 | 3.0379 | 2.1021 | 3.1713 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | F4 | 119.017 | C1 | C2 | H6 | 128.197 | |
C2 | C1 | Cl3 | 120.378 | C2 | C1 | H5 | 124.478 | |
Cl3 | C1 | H5 | 115.145 | F4 | C2 | H6 | 112.786 |