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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 HCOOH (Formic acid)
1A' CS
1910171554
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) INChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-N
QCISD/6-311G**
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4210 |
0.0000 |
|
-0.1199 |
-0.4036 |
0.0000 |
O2 |
-1.0310 |
-0.4434 |
0.0000 |
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1.1146 |
0.1315 |
0.0000 |
O3 |
1.1588 |
0.1120 |
0.0000 |
|
-1.1427 |
0.2225 |
0.0000 |
H4 |
-0.3840 |
1.4499 |
0.0000 |
|
-0.0447 |
-1.4992 |
0.0000 |
H5 |
-0.6382 |
-1.3252 |
0.0000 |
|
0.9891 |
1.0887 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 |
|
1.3454 |
1.1992 |
1.0982 |
1.8592 |
O2 |
1.3454 |
| 2.2591 |
2.0008 |
0.9654 |
O3 |
1.1992 |
2.2591 |
| 2.0420 |
2.3011 |
H4 |
1.0982 |
2.0008 |
2.0420 |
| 2.7867 |
H5 |
1.8592 |
0.9654 |
2.3011 |
2.7867 |
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Maximum atom distance is 2.7867Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
O3 |
125.093 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
105.970 |
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O2 |
C1 |
H4 |
109.512 |
O3 |
C1 |
H4 |
125.395 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.