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 | -636.491727 |
Energy at 298.15K | -636.494002 |
HF Energy | -635.870400 |
Nuclear repulsion energy | 149.029091 |
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' | 3359 | 3184 | 0.57 | |||
2 | A' | 3244 | 3075 | 4.61 | |||
3 | A' | 1716 | 1627 | 150.16 | |||
4 | A' | 1433 | 1358 | 3.70 | |||
5 | A' | 1213 | 1150 | 209.07 | |||
6 | A' | 967 | 917 | 39.47 | |||
7 | A' | 710 | 673 | 43.05 | |||
8 | A' | 441 | 418 | 1.54 | |||
9 | A' | 381 | 361 | 0.11 | |||
10 | A" | 776 | 735 | 64.83 | |||
11 | A" | 725 | 687 | 0.08 | |||
12 | A" | 511 | 485 | 0.28 |
A | B | C |
---|---|---|
0.35631 | 0.16802 | 0.11418 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.453 | 0.000 |
C2 | -1.004 | 1.316 | 0.000 |
F3 | 1.277 | 0.841 | 0.000 |
Cl4 | -0.156 | -1.266 | 0.000 |
H5 | -0.791 | 2.373 | 0.000 |
H6 | -2.022 | 0.965 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3242 | 1.3344 | 1.7258 | 2.0763 | 2.0857 | C2 | 1.3242 | 2.3298 | 2.7175 | 1.0785 | 1.0761 | F3 | 1.3344 | 2.3298 | 2.5482 | 2.5725 | 3.3008 | Cl4 | 1.7258 | 2.7175 | 2.5482 | 3.6936 | 2.9084 | H5 | 2.0763 | 1.0785 | 2.5725 | 3.6936 | 1.8702 | H6 | 2.0857 | 1.0761 | 3.3008 | 2.9084 | 1.8702 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 119.222 | C1 | C2 | H6 | 120.324 | |
C2 | C1 | F3 | 122.406 | C2 | C1 | Cl4 | 125.479 | |
F3 | C1 | Cl4 | 112.115 | H5 | C2 | H6 | 120.454 |