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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
MP4/aug-cc-pVDZ
Point group is C1
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
-0.7708 |
-0.6076 |
-0.2892 |
|
0.7921 |
-0.5786 |
-0.2911 |
| C2 |
0.4647 |
0.0191 |
0.3376 |
|
-0.4701 |
-0.0020 |
0.3306 |
| F3 |
-1.9009 |
0.1064 |
0.1518 |
|
1.8946 |
0.1563 |
0.1843 |
| F4 |
1.5589 |
-0.7613 |
-0.0085 |
|
-1.5362 |
-0.8045 |
-0.0508 |
| F5 |
0.6748 |
1.2793 |
-0.1852 |
|
-0.7082 |
1.2638 |
-0.1661 |
| H6 |
-0.7119 |
-0.5380 |
-1.3883 |
|
0.7478 |
-0.4847 |
-1.3890 |
| H7 |
-0.8696 |
-1.6562 |
0.0383 |
|
0.9158 |
-1.6315 |
0.0135 |
| H8 |
0.4229 |
0.1060 |
1.4360 |
|
-0.4474 |
0.0600 |
1.4313 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
| C1 |
|
1.5206 |
1.4076 |
2.3516 |
2.3793 |
1.1028 |
1.1030 |
2.2160 |
| C2 |
1.5206 |
| 2.3745 |
1.3879 |
1.3804 |
2.1618 |
2.1626 |
1.1026 |
| F3 |
1.4076 |
2.3745 |
| 3.5705 |
2.8502 |
2.0496 |
2.0453 |
2.6550 |
| F4 |
2.3516 |
1.3879 |
3.5705 |
| 2.2309 |
2.6665 |
2.5885 |
2.0321 |
| F5 |
2.3793 |
1.3804 |
2.8502 |
2.2309 |
| 2.5832 |
3.3245 |
2.0171 |
| H6 |
1.1028 |
2.1618 |
2.0496 |
2.6665 |
2.5832 |
| 1.8195 |
3.1112 |
| H7 |
1.1030 |
2.1626 |
2.0453 |
2.5885 |
3.3245 |
1.8195 |
| 2.5941 |
| H8 |
2.2160 |
1.1026 |
2.6550 |
2.0321 |
2.0171 |
3.1112 |
2.5941 |
|
Maximum atom distance is 3.5705Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
F4 |
107.816 |
|
C1 |
C2 |
F5 |
110.109 |
|
C2 |
C1 |
F3 |
108.303 |
|
F4 |
C2 |
F5 |
107.393 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
C2 |
H8 |
114.352 |
|
C2 |
C1 |
H6 |
109.963 |
|
C2 |
C1 |
H7 |
110.009 |
|
F3 |
C1 |
H6 |
108.855 |
|
F3 |
C1 |
H7 |
108.499 |
|
F4 |
C2 |
H8 |
108.820 |
|
F5 |
C2 |
H8 |
108.130 |
|
H6 |
C1 |
H7 |
111.145 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.