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 | -632.951576 |
Energy at 298.15K | -632.953861 |
HF Energy | -632.623448 |
Nuclear repulsion energy | 145.064041 |
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' | 3362 | 3132 | 0.51 | |||
2 | A' | 3265 | 3042 | 4.80 | |||
3 | A' | 1809 | 1686 | 97.73 | |||
4 | A' | 1534 | 1429 | 2.14 | |||
5 | A' | 1260 | 1174 | 167.26 | |||
6 | A' | 1019 | 949 | 27.71 | |||
7 | A' | 633 | 589 | 52.80 | |||
8 | A' | 413 | 385 | 0.65 | |||
9 | A' | 353 | 329 | 1.06 | |||
10 | A" | 1006 | 937 | 86.87 | |||
11 | A" | 768 | 716 | 1.14 | |||
12 | A" | 532 | 496 | 0.01 |
A | B | C |
---|---|---|
0.34278 | 0.15687 | 0.10762 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.508 | 0.000 |
C2 | -1.042 | 1.308 | 0.000 |
F3 | 1.297 | 0.908 | 0.000 |
Cl4 | -0.145 | -1.315 | 0.000 |
H5 | -0.902 | 2.379 | 0.000 |
H6 | -2.044 | 0.912 | 0.000 |
C1 | C2 | F3 | Cl4 | H5 | H6 | |
---|---|---|---|---|---|---|
C1 | 1.3140 | 1.3571 | 1.8283 | 2.0773 | 2.0834 | C2 | 1.3140 | 2.3731 | 2.7718 | 1.0800 | 1.0769 | F3 | 1.3571 | 2.3731 | 2.6493 | 2.6458 | 3.3406 | Cl4 | 1.8283 | 2.7718 | 2.6493 | 3.7703 | 2.9262 | H5 | 2.0773 | 1.0800 | 2.6458 | 3.7703 | 1.8586 | H6 | 2.0834 | 1.0769 | 3.3406 | 2.9262 | 1.8586 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H5 | 120.067 | C1 | C2 | H6 | 120.919 | |
C2 | C1 | F3 | 125.348 | C2 | C1 | Cl4 | 122.953 | |
F3 | C1 | Cl4 | 111.699 | H5 | C2 | H6 | 119.014 |