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 | -597.747679 |
Energy at 298.15K | |
HF Energy | -597.305284 |
Nuclear repulsion energy | 92.934875 |
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 | 3206 | 3084 | ||||
2 | A | 1346 | 1295 | ||||
3 | A | 1194 | 1148 | ||||
4 | A | 884 | 850 | ||||
5 | A | 788 | 758 | ||||
6 | A | 406 | 390 |
A | B | C |
---|---|---|
1.90332 | 0.19412 | 0.17738 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.540 | 0.555 | -0.135 |
H2 | 0.718 | 1.504 | 0.368 |
F3 | 1.530 | -0.342 | 0.027 |
Cl4 | -1.043 | -0.103 | 0.011 |
C1 | H2 | F3 | Cl4 | |
---|---|---|---|---|
C1 | 1.0889 | 1.3456 | 1.7201 | H2 | 1.0889 | 2.0453 | 2.4109 | F3 | 1.3456 | 2.0453 | 2.5834 | Cl4 | 1.7201 | 2.4109 | 2.5834 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 113.897 | H2 | C1 | Cl4 | 116.439 | |
F3 | C1 | Cl4 | 114.300 |