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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
MP2=FULL/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.3971 |
0.0000 |
|
0.1257 |
0.3767 |
0.0000 |
| O2 |
1.1621 |
0.1286 |
0.0000 |
|
1.1431 |
-0.2458 |
0.0000 |
| F3 |
-0.9825 |
-0.5337 |
0.0000 |
|
-1.1009 |
-0.1953 |
0.0000 |
| H4 |
-0.4544 |
1.3918 |
0.0000 |
|
0.0095 |
1.4640 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
F3 |
H4 |
| C1 |
|
1.1927 |
1.3534 |
1.0936 |
| O2 |
1.1927 |
| 2.2446 |
2.0515 |
| F3 |
1.3534 |
2.2446 |
| 1.9966 |
| H4 |
1.0936 |
2.0515 |
1.9966 |
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Maximum atom distance is 2.2446Å
between atoms O2 and F3.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
F3 |
123.543 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
H4 |
127.558 |
|
F3 |
C1 |
H4 |
108.899 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.