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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for CHF2CHF2 (1,1,2,2-tetrafluoroethane)
1AG C2H
1910171554
InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H INChIKey=WXGNWUVNYMJENI-UHFFFAOYSA-N
B2PLYP=FULLultrafine/cc-pVDZ
Point group is C2h
| Atom |
Internal |
| x (Å) |
y (Å) |
z (Å) |
| C1 |
-0.2450 |
0.7193 |
0.0000 |
| C2 |
0.2450 |
-0.7193 |
0.0000 |
| H3 |
-1.3436 |
0.7769 |
0.0000 |
| H4 |
1.3436 |
-0.7769 |
0.0000 |
| F5 |
0.2450 |
1.3443 |
1.1022 |
| F6 |
0.2450 |
1.3443 |
-1.1022 |
| F7 |
-0.2450 |
-1.3443 |
1.1022 |
| F8 |
-0.2450 |
-1.3443 |
-1.1022 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
H4 |
F5 |
F6 |
F7 |
F8 |
| C1 |
|
1.5198 |
1.1001 |
2.1822 |
1.3585 |
1.3585 |
2.3395 |
2.3395 |
| C2 |
1.5198 |
| 2.1822 |
1.1001 |
2.3395 |
2.3395 |
1.3585 |
1.3585 |
| H3 |
1.1001 |
2.1822 |
| 3.1041 |
2.0150 |
2.0150 |
2.6308 |
2.6308 |
| H4 |
2.1822 |
1.1001 |
3.1041 |
| 2.6308 |
2.6308 |
2.0150 |
2.0150 |
| F5 |
1.3585 |
2.3395 |
2.0150 |
2.6308 |
| 2.2045 |
2.7328 |
3.5111 |
| F6 |
1.3585 |
2.3395 |
2.0150 |
2.6308 |
2.2045 |
| 3.5111 |
2.7328 |
| F7 |
2.3395 |
1.3585 |
2.6308 |
2.0150 |
2.7328 |
3.5111 |
| 2.2045 |
| F8 |
2.3395 |
1.3585 |
2.6308 |
2.0150 |
3.5111 |
2.7328 |
2.2045 |
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Maximum atom distance is 3.5111Å
between atoms F5 and F8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F7 |
108.615 |
|
C1 |
C2 |
F8 |
108.615 |
|
C2 |
C1 |
F5 |
108.615 |
|
C2 |
C1 |
F6 |
108.615 |
|
F5 |
C1 |
F6 |
108.459 |
|
F7 |
C2 |
F8 |
108.459 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H4 |
111.806 |
|
C2 |
C1 |
H3 |
111.806 |
|
H3 |
C1 |
F5 |
109.638 |
|
H3 |
C1 |
F6 |
109.638 |
|
H4 |
C2 |
F7 |
109.638 |
|
H4 |
C2 |
F8 |
109.638 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.