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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
B3PW91/6-31+G**
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3221 |
0.1669 |
0.0000 |
|
0.1901 |
0.2600 |
0.1669 |
| C2 |
-0.9000 |
1.0412 |
0.0000 |
|
-0.5312 |
-0.7265 |
1.0412 |
| H3 |
1.2728 |
0.7105 |
0.0000 |
|
0.7512 |
1.0275 |
0.7105 |
| F4 |
0.3221 |
-0.6515 |
1.1038 |
|
1.0811 |
-0.3915 |
-0.6515 |
| F5 |
0.3221 |
-0.6515 |
-1.1038 |
|
-0.7009 |
0.9115 |
-0.6515 |
| H6 |
-1.7973 |
0.4176 |
0.0000 |
|
-1.0608 |
-1.4509 |
0.4176 |
| H7 |
-0.9029 |
1.6758 |
0.8897 |
|
0.1853 |
-1.2540 |
1.6758 |
| H8 |
-0.9029 |
1.6758 |
-0.8897 |
|
-1.2511 |
-0.2038 |
1.6758 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5026 |
1.0952 |
1.3741 |
1.3741 |
2.1342 |
2.1376 |
2.1376 |
| C2 |
1.5026 |
| 2.1978 |
2.3616 |
2.3616 |
1.0928 |
1.0929 |
1.0929 |
| H3 |
1.0952 |
2.1978 |
| 1.9944 |
1.9944 |
3.0841 |
2.5411 |
2.5411 |
| F4 |
1.3741 |
2.3616 |
1.9944 |
| 2.2076 |
2.6179 |
2.6388 |
3.3002 |
| F5 |
1.3741 |
2.3616 |
1.9944 |
2.2076 |
| 2.6179 |
3.3002 |
2.6388 |
| H6 |
2.1342 |
1.0928 |
3.0841 |
2.6179 |
2.6179 |
| 1.7818 |
1.7818 |
| H7 |
2.1376 |
1.0929 |
2.5411 |
2.6388 |
3.3002 |
1.7818 |
| 1.7794 |
| H8 |
2.1376 |
1.0929 |
2.5411 |
3.3002 |
2.6388 |
1.7818 |
1.7794 |
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Maximum atom distance is 3.3002Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
110.276 |
|
C2 |
C1 |
F5 |
110.276 |
|
F4 |
C1 |
F5 |
106.891 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.623 |
|
C1 |
C2 |
H7 |
109.881 |
|
C1 |
C2 |
H8 |
109.881 |
|
C2 |
C1 |
H3 |
114.656 |
|
H3 |
C1 |
F4 |
107.197 |
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H3 |
C1 |
F5 |
107.197 |
|
H6 |
C2 |
H7 |
109.221 |
|
H6 |
C2 |
H8 |
109.221 |
|
H7 |
C2 |
H8 |
108.995 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.