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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 HFCO (formyl fluoride)
1A' CS
1910171554
InChI=1S/CHFO/c2-1-3/h1H INChIKey=NHGVZTMBVDFPHJ-UHFFFAOYSA-N
QCISD/cc-pVDZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.3976 |
0.0000 |
|
-0.1293 |
-0.3759 |
0.0000 |
O2 |
1.1549 |
0.1213 |
0.0000 |
|
-1.1316 |
0.2611 |
0.0000 |
F3 |
-0.9764 |
-0.5292 |
0.0000 |
|
1.0954 |
0.1828 |
0.0000 |
H4 |
-0.4521 |
1.4076 |
0.0000 |
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-0.0304 |
-1.4781 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
F3 |
H4 |
C1 |
|
1.1875 |
1.3462 |
1.1066 |
O2 |
1.1875 |
| 2.2284 |
2.0585 |
F3 |
1.3462 |
2.2284 |
| 2.0065 |
H4 |
1.1066 |
2.0585 |
2.0065 |
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Maximum atom distance is 2.2284Å
between atoms O2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
F3 |
123.039 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H4 |
127.568 |
|
F3 |
C1 |
H4 |
109.392 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.