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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 CH3CHF2 (Ethane, 1,1-difluoro-)
1A' CS
1910171554
InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3 INChIKey=NPNPZTNLOVBDOC-UHFFFAOYSA-N
B2PLYP=FULLultrafine/daug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3223 |
0.1713 |
0.0000 |
|
0.1886 |
0.2613 |
0.1713 |
| C2 |
-0.9021 |
1.0445 |
0.0000 |
|
-0.5279 |
-0.7314 |
1.0445 |
| H3 |
1.2760 |
0.7125 |
0.0000 |
|
0.7468 |
1.0347 |
0.7125 |
| F4 |
0.3223 |
-0.6545 |
1.1075 |
|
1.0867 |
-0.3869 |
-0.6545 |
| F5 |
0.3223 |
-0.6545 |
-1.1075 |
|
-0.7095 |
0.9095 |
-0.6545 |
| H6 |
-1.7991 |
0.4156 |
0.0000 |
|
-1.0529 |
-1.4588 |
0.4156 |
| H7 |
-0.8994 |
1.6797 |
0.8931 |
|
0.1978 |
-1.2519 |
1.6797 |
| H8 |
-0.8994 |
1.6797 |
-0.8931 |
|
-1.2505 |
-0.2066 |
1.6797 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5038 |
1.0966 |
1.3815 |
1.3815 |
2.1354 |
2.1366 |
2.1366 |
| C2 |
1.5038 |
| 2.2032 |
2.3690 |
2.3690 |
1.0955 |
1.0959 |
1.0959 |
| H3 |
1.0966 |
2.2032 |
| 2.0012 |
2.0012 |
3.0894 |
2.5427 |
2.5427 |
| F4 |
1.3815 |
2.3690 |
2.0012 |
| 2.2151 |
2.6214 |
2.6433 |
3.3081 |
| F5 |
1.3815 |
2.3690 |
2.0012 |
2.2151 |
| 2.6214 |
3.3081 |
2.6433 |
| H6 |
2.1354 |
1.0955 |
3.0894 |
2.6214 |
2.6214 |
| 1.7902 |
1.7902 |
| H7 |
2.1366 |
1.0959 |
2.5427 |
2.6433 |
3.3081 |
1.7902 |
| 1.7861 |
| H8 |
2.1366 |
1.0959 |
2.5427 |
3.3081 |
2.6433 |
1.7902 |
1.7861 |
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Maximum atom distance is 3.3081Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.309 |
|
C2 |
C1 |
F5 |
110.309 |
|
F4 |
C1 |
F5 |
106.582 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.472 |
|
C1 |
C2 |
H7 |
109.545 |
|
C1 |
C2 |
H8 |
109.545 |
|
C2 |
C1 |
H3 |
114.932 |
|
H3 |
C1 |
F4 |
107.157 |
|
H3 |
C1 |
F5 |
107.157 |
|
H6 |
C2 |
H7 |
109.556 |
|
H6 |
C2 |
H8 |
109.556 |
|
H7 |
C2 |
H8 |
109.154 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.