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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
HSEh1PBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3225 |
0.1636 |
0.0000 |
|
-0.0579 |
0.0000 |
0.3570 |
| C2 |
-0.8993 |
1.0323 |
0.0000 |
|
1.3639 |
0.0000 |
-0.1182 |
| H3 |
1.2718 |
0.7263 |
0.0000 |
|
-0.1627 |
0.0000 |
1.4556 |
| F4 |
0.3225 |
-0.6464 |
1.0975 |
|
-0.7123 |
1.0975 |
-0.1204 |
| F5 |
0.3225 |
-0.6464 |
-1.0975 |
|
-0.7123 |
-1.0975 |
-0.1204 |
| H6 |
-1.7951 |
0.3951 |
0.0000 |
|
1.3771 |
0.0000 |
-1.2174 |
| H7 |
-0.9104 |
1.6695 |
0.8948 |
|
1.8853 |
0.8948 |
0.2484 |
| H8 |
-0.9104 |
1.6695 |
-0.8948 |
|
1.8853 |
-0.8948 |
0.2484 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.4991 |
1.1036 |
1.3641 |
1.3641 |
2.1302 |
2.1420 |
2.1420 |
| C2 |
1.4991 |
| 2.1926 |
2.3485 |
2.3485 |
1.0994 |
1.0986 |
1.0986 |
| H3 |
1.1036 |
2.1926 |
| 1.9976 |
1.9976 |
3.0848 |
2.5401 |
2.5401 |
| F4 |
1.3641 |
2.3485 |
1.9976 |
| 2.1950 |
2.6026 |
2.6314 |
3.2944 |
| F5 |
1.3641 |
2.3485 |
1.9976 |
2.1950 |
| 2.6026 |
3.2944 |
2.6314 |
| H6 |
2.1302 |
1.0994 |
3.0848 |
2.6026 |
2.6026 |
| 1.7910 |
1.7910 |
| H7 |
2.1420 |
1.0986 |
2.5401 |
2.6314 |
3.2944 |
1.7910 |
| 1.7897 |
| H8 |
2.1420 |
1.0986 |
2.5401 |
3.2944 |
2.6314 |
1.7910 |
1.7897 |
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Maximum atom distance is 3.2944Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.127 |
|
C2 |
C1 |
F5 |
110.127 |
|
F4 |
C1 |
F5 |
107.138 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.164 |
|
C1 |
C2 |
H7 |
110.140 |
|
C1 |
C2 |
H8 |
110.140 |
|
C2 |
C1 |
H3 |
113.932 |
|
H3 |
C1 |
F4 |
107.626 |
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H3 |
C1 |
F5 |
107.626 |
|
H6 |
C2 |
H7 |
109.146 |
|
H6 |
C2 |
H8 |
109.146 |
|
H7 |
C2 |
H8 |
109.083 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.