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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/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4184 |
0.0000 |
|
-0.1184 |
-0.4013 |
0.0000 |
| O2 |
-1.0378 |
-0.4400 |
0.0000 |
|
1.1199 |
0.1285 |
0.0000 |
| O3 |
1.1687 |
0.1126 |
0.0000 |
|
-1.1529 |
0.2225 |
0.0000 |
| H4 |
-0.3803 |
1.4512 |
0.0000 |
|
-0.0457 |
-1.4995 |
0.0000 |
| H5 |
-0.6673 |
-1.3429 |
0.0000 |
|
1.0199 |
1.0993 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3468 |
1.2081 |
1.1005 |
1.8835 |
| O2 |
1.3468 |
| 2.2747 |
2.0022 |
0.9760 |
| O3 |
1.2081 |
2.2747 |
| 2.0472 |
2.3430 |
| H4 |
1.1005 |
2.0022 |
2.0472 |
| 2.8088 |
| H5 |
1.8835 |
0.9760 |
2.3430 |
2.8088 |
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Maximum atom distance is 2.8088Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.741 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
107.287 |
|
O2 |
C1 |
H4 |
109.383 |
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O3 |
C1 |
H4 |
124.876 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.