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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 CHF2CH2F (Ethane, 1,1,2-trifluoro)
1A C1
1910171554
InChI=1S/C2H3F3/c3-1-2(4)5/h2H,1H2 INChIKey=WGZYQOSEVSXDNI-UHFFFAOYSA-N
B97D3/daug-cc-pVTZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7829 |
-0.5851 |
-0.2920 |
|
-0.7617 |
-0.5987 |
-0.3194 |
| C2 |
0.4690 |
0.0203 |
0.3273 |
|
0.4631 |
0.0247 |
0.3352 |
| F3 |
-1.9026 |
0.1105 |
0.1562 |
|
-1.9071 |
0.0542 |
0.1281 |
| F4 |
1.5405 |
-0.7789 |
-0.0041 |
|
1.5615 |
-0.7360 |
0.0011 |
| F5 |
0.7028 |
1.2716 |
-0.1816 |
|
0.6698 |
1.2947 |
-0.1379 |
| H6 |
-0.7295 |
-0.5134 |
-1.3836 |
|
-0.6933 |
-0.4974 |
-1.4078 |
| H7 |
-0.8730 |
-1.6320 |
0.0179 |
|
-0.8274 |
-1.6552 |
-0.0376 |
| H8 |
0.4191 |
0.1047 |
1.4193 |
|
0.3939 |
0.0796 |
1.4281 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5223 |
1.3923 |
2.3492 |
2.3805 |
1.0952 |
1.0955 |
2.2021 |
| C2 |
1.5223 |
| 2.3794 |
1.3772 |
1.3709 |
2.1559 |
2.1510 |
1.0964 |
| F3 |
1.3923 |
2.3794 |
| 3.5597 |
2.8723 |
2.0338 |
2.0287 |
2.6430 |
| F4 |
2.3492 |
1.3772 |
3.5597 |
| 2.2222 |
2.6695 |
2.5599 |
2.0161 |
| F5 |
2.3805 |
1.3709 |
2.8723 |
2.2222 |
| 2.5850 |
3.3096 |
2.0013 |
| H6 |
1.0952 |
2.1559 |
2.0338 |
2.6695 |
2.5850 |
| 1.7989 |
3.0915 |
| H7 |
1.0955 |
2.1510 |
2.0287 |
2.5599 |
3.3096 |
1.7989 |
| 2.5786 |
| H8 |
2.2021 |
1.0964 |
2.6430 |
2.0161 |
2.0013 |
3.0915 |
2.5786 |
|
Maximum atom distance is 3.5597Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
108.129 |
|
C1 |
C2 |
F5 |
110.626 |
|
C2 |
C1 |
F3 |
109.370 |
|
F4 |
C2 |
F5 |
107.922 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
113.473 |
|
C2 |
C1 |
H6 |
109.832 |
|
C2 |
C1 |
H7 |
109.427 |
|
F3 |
C1 |
H6 |
109.109 |
|
F3 |
C1 |
H7 |
108.679 |
|
F4 |
C2 |
H8 |
108.648 |
|
F5 |
C2 |
H8 |
107.891 |
|
H6 |
C1 |
H7 |
110.400 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.