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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
HSEh1PBE/TZVP
Point group is C1
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
-0.7770 |
-0.5802 |
-0.2869 |
|
-0.7560 |
-0.5937 |
-0.3141 |
C2 |
0.4664 |
0.0204 |
0.3244 |
|
0.4605 |
0.0248 |
0.3323 |
F3 |
-1.8822 |
0.1113 |
0.1536 |
|
-1.8867 |
0.0555 |
0.1259 |
F4 |
1.5243 |
-0.7685 |
-0.0049 |
|
1.5450 |
-0.7259 |
0.0002 |
F5 |
0.6948 |
1.2565 |
-0.1803 |
|
0.6622 |
1.2793 |
-0.1370 |
H6 |
-0.7175 |
-0.5122 |
-1.3758 |
|
-0.6816 |
-0.4960 |
-1.3998 |
H7 |
-0.8623 |
-1.6245 |
0.0219 |
|
-0.8169 |
-1.6476 |
-0.0333 |
H8 |
0.4118 |
0.1016 |
1.4134 |
|
0.3869 |
0.0763 |
1.4220 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
F3 |
F4 |
F5 |
H6 |
H7 |
H8 |
C1 |
|
1.5100 |
1.3761 |
2.3261 |
2.3560 |
1.0926 |
1.0923 |
2.1838 |
C2 |
1.5100 |
| 2.3565 |
1.3601 |
1.3545 |
2.1391 |
2.1360 |
1.0934 |
F3 |
1.3761 |
2.3565 |
| 3.5218 |
2.8396 |
2.0209 |
2.0175 |
2.6172 |
F4 |
2.3261 |
1.3601 |
3.5218 |
| 2.1953 |
2.6402 |
2.5356 |
2.0016 |
F5 |
2.3560 |
1.3545 |
2.8396 |
2.1953 |
| 2.5597 |
3.2810 |
1.9884 |
H6 |
1.0926 |
2.1391 |
2.0209 |
2.6402 |
2.5597 |
| 1.7921 |
3.0711 |
H7 |
1.0923 |
2.1360 |
2.0175 |
2.5356 |
3.2810 |
1.7921 |
| 2.5572 |
H8 |
2.1838 |
1.0934 |
2.6172 |
2.0016 |
1.9884 |
3.0711 |
2.5572 |
|
Maximum atom distance is 3.5218Å
between atoms F3 and F4.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
F4 |
108.166 |
|
C1 |
C2 |
F5 |
110.544 |
C2 |
C1 |
F3 |
109.383 |
|
F4 |
C2 |
F5 |
107.933 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
H8 |
113.058 |
|
C2 |
C1 |
H6 |
109.506 |
C2 |
C1 |
H7 |
109.275 |
|
F3 |
C1 |
H6 |
109.354 |
F3 |
C1 |
H7 |
109.096 |
|
F4 |
C2 |
H8 |
108.847 |
F5 |
C2 |
H8 |
108.163 |
|
H6 |
C1 |
H7 |
110.211 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.