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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
B3LYPultrafine/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.3259 |
0.1637 |
0.0000 |
|
-0.0617 |
0.0000 |
0.3594 |
| C2 |
-0.9073 |
1.0316 |
0.0000 |
|
1.3688 |
0.0000 |
-0.1177 |
| H3 |
1.2658 |
0.7281 |
0.0000 |
|
-0.1656 |
0.0000 |
1.4508 |
| F4 |
0.3259 |
-0.6459 |
1.1058 |
|
-0.7132 |
1.1058 |
-0.1212 |
| F5 |
0.3259 |
-0.6459 |
-1.1058 |
|
-0.7132 |
-1.1058 |
-0.1212 |
| H6 |
-1.7959 |
0.3934 |
0.0000 |
|
1.3828 |
0.0000 |
-1.2116 |
| H7 |
-0.9234 |
1.6662 |
0.8907 |
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1.8890 |
0.8907 |
0.2462 |
| H8 |
-0.9234 |
1.6662 |
-0.8907 |
|
1.8890 |
-0.8907 |
0.2462 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
H3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5080 |
1.0963 |
1.3705 |
1.3705 |
2.1342 |
2.1475 |
2.1475 |
| C2 |
1.5080 |
| 2.1942 |
2.3574 |
2.3574 |
1.0940 |
1.0938 |
1.0938 |
| H3 |
1.0963 |
2.1942 |
| 1.9985 |
1.9985 |
3.0799 |
2.5428 |
2.5428 |
| F4 |
1.3705 |
2.3574 |
1.9985 |
| 2.2117 |
2.6086 |
2.6368 |
3.3004 |
| F5 |
1.3705 |
2.3574 |
1.9985 |
2.2117 |
| 2.6086 |
3.3004 |
2.6368 |
| H6 |
2.1342 |
1.0940 |
3.0799 |
2.6086 |
2.6086 |
| 1.7818 |
1.7818 |
| H7 |
2.1475 |
1.0938 |
2.5428 |
2.6368 |
3.3004 |
1.7818 |
| 1.7814 |
| H8 |
2.1475 |
1.0938 |
2.5428 |
3.3004 |
2.6368 |
1.7818 |
1.7814 |
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Maximum atom distance is 3.3004Å
between atoms F4 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C2 |
C1 |
F4 |
109.875 |
|
C2 |
C1 |
F5 |
109.875 |
|
F4 |
C1 |
F5 |
107.585 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H6 |
109.178 |
|
C1 |
C2 |
H7 |
110.237 |
|
C1 |
C2 |
H8 |
110.237 |
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C2 |
C1 |
H3 |
113.882 |
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H3 |
C1 |
F4 |
107.703 |
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H3 |
C1 |
F5 |
107.703 |
|
H6 |
C2 |
H7 |
109.061 |
|
H6 |
C2 |
H8 |
109.061 |
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H7 |
C2 |
H8 |
109.041 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.