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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
B3LYP/TZVP
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4003 |
0.0000 |
|
0.1330 |
0.3775 |
0.0000 |
O2 |
1.1472 |
0.1366 |
0.0000 |
|
1.1274 |
-0.2525 |
0.0000 |
F3 |
-0.9681 |
-0.5429 |
0.0000 |
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-1.0935 |
-0.1902 |
0.0000 |
H4 |
-0.4643 |
1.3917 |
0.0000 |
|
0.0246 |
1.4669 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
F3 |
H4 |
C1 |
|
1.1771 |
1.3516 |
1.0948 |
O2 |
1.1771 |
| 2.2218 |
2.0426 |
F3 |
1.3516 |
2.2218 |
| 1.9991 |
H4 |
1.0948 |
2.0426 |
1.9991 |
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Maximum atom distance is 2.2218Å
between atoms O2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
F3 |
122.803 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
H4 |
128.041 |
|
F3 |
C1 |
H4 |
109.156 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.