Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 2A |
hartrees | |
---|---|
Energy at 0K | -237.819014 |
Energy at 298.15K | -237.820251 |
HF Energy | -237.292834 |
Nuclear repulsion energy | 69.326798 |
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' | 3202 | 3202 | ||||
2 | A' | 1145 | 1145 | ||||
3 | A' | 1038 | 1038 | ||||
4 | A' | 530 | 530 | ||||
5 | A" | 1327 | 1327 | ||||
6 | A" | 1159 | 1159 |
A | B | C |
---|---|---|
2.17789 | 0.35781 | 0.31216 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.031 | 0.519 | 0.000 |
H2 | -0.738 | 1.300 | 0.000 |
F3 | 0.031 | -0.245 | 1.108 |
F4 | 0.031 | -0.245 | -1.108 |
C1 | H2 | F3 | F4 | |
---|---|---|---|---|
C1 | 1.0961 | 1.3463 | 1.3463 | H2 | 1.0961 | 2.0513 | 2.0513 | F3 | 1.3463 | 2.0513 | 2.2170 | F4 | 1.3463 | 2.0513 | 2.2170 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H2 | C1 | F3 | 113.861 | H2 | C1 | F4 | 113.861 | |
F3 | C1 | F4 | 110.845 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 1.092 | |||
2 | H | -0.093 | |||
3 | F | -0.499 | |||
4 | F | -0.499 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 37.084 |
---|---|
(<r2>)1/2 | 6.090 |