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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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Geometry for CHF2CH2F (Ethane, 1,1,2-trifluoro)
1A C1
1910171554
InChI=1S/C2H3F3/c3-1-2(4)5/h2H,1H2 INChIKey=WGZYQOSEVSXDNI-UHFFFAOYSA-N
CCSD=FULL/cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7739 |
-0.5926 |
-0.2832 |
|
0.7948 |
-0.5633 |
-0.2851 |
| C2 |
0.4694 |
0.0213 |
0.3281 |
|
-0.4746 |
-0.0000 |
0.3212 |
| F3 |
-1.8803 |
0.1080 |
0.1510 |
|
1.8739 |
0.1579 |
0.1826 |
| F4 |
1.5354 |
-0.7585 |
-0.0072 |
|
-1.5125 |
-0.8016 |
-0.0488 |
| F5 |
0.6754 |
1.2623 |
-0.1823 |
|
-0.7089 |
1.2465 |
-0.1628 |
| H6 |
-0.7014 |
-0.5331 |
-1.3819 |
|
0.7368 |
-0.4795 |
-1.3831 |
| H7 |
-0.8555 |
-1.6456 |
0.0324 |
|
0.9021 |
-1.6208 |
0.0067 |
| H8 |
0.4092 |
0.1003 |
1.4259 |
|
-0.4329 |
0.0542 |
1.4214 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5153 |
1.3797 |
2.3316 |
2.3561 |
1.1027 |
1.1023 |
2.1910 |
| C2 |
1.5153 |
| 2.3579 |
1.3626 |
1.3576 |
2.1452 |
2.1497 |
1.1023 |
| F3 |
1.3797 |
2.3579 |
| 3.5274 |
2.8241 |
2.0373 |
2.0345 |
2.6205 |
| F4 |
2.3316 |
1.3626 |
3.5274 |
| 2.2031 |
2.6351 |
2.5505 |
2.0148 |
| F5 |
2.3561 |
1.3576 |
2.8241 |
2.2031 |
| 2.5609 |
3.2933 |
2.0019 |
| H6 |
1.1027 |
2.1452 |
2.0373 |
2.6351 |
2.5609 |
| 1.8060 |
3.0851 |
| H7 |
1.1023 |
2.1497 |
2.0345 |
2.5505 |
3.2933 |
1.8060 |
| 2.5670 |
| H8 |
2.1910 |
1.1023 |
2.6205 |
2.0148 |
2.0019 |
3.0851 |
2.5670 |
|
Maximum atom distance is 3.5274Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.107 |
|
C1 |
C2 |
F5 |
110.074 |
|
C2 |
C1 |
F3 |
108.985 |
|
F4 |
C2 |
F5 |
108.173 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
112.701 |
|
C2 |
C1 |
H6 |
109.034 |
|
C2 |
C1 |
H7 |
109.409 |
|
F3 |
C1 |
H6 |
109.810 |
|
F3 |
C1 |
H7 |
109.608 |
|
F4 |
C2 |
H8 |
109.194 |
|
F5 |
C2 |
H8 |
108.492 |
|
H6 |
C1 |
H7 |
109.973 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.