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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -594.620525 |
Energy at 298.15K | |
HF Energy | -594.358559 |
Nuclear repulsion energy | 88.163938 |
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 | 3166 | 3071 | ||||
2 | A | 1312 | 1273 | ||||
3 | A | 1175 | 1140 | ||||
4 | A | 871 | 845 | ||||
5 | A | 633 | 614 | ||||
6 | A | 337 | 327 |
A | B | C |
---|---|---|
1.77737 | 0.17214 | 0.15807 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.624 | 0.578 | -0.143 |
H2 | 0.748 | 1.510 | 0.406 |
F3 | 1.604 | -0.361 | 0.030 |
Cl4 | -1.114 | -0.102 | 0.011 |
C1 | H2 | F3 | Cl4 | |
---|---|---|---|---|
C1 | 1.0888 | 1.3684 | 1.8722 | H2 | 1.0888 | 2.0919 | 2.4933 | F3 | 1.3684 | 2.0919 | 2.7306 | Cl4 | 1.8722 | 2.4933 | 2.7306 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 116.248 | H2 | C1 | Cl4 | 111.982 | |
F3 | C1 | Cl4 | 113.935 |