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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
mPW1PW91/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4211 |
0.0000 |
|
-0.1197 |
-0.4037 |
0.0000 |
| O2 |
-1.0301 |
-0.4374 |
0.0000 |
|
1.1119 |
0.1267 |
0.0000 |
| O3 |
1.1590 |
0.1058 |
0.0000 |
|
-1.1413 |
0.2279 |
0.0000 |
| H4 |
-0.3745 |
1.4578 |
0.0000 |
|
-0.0552 |
-1.5041 |
0.0000 |
| H5 |
-0.6565 |
-1.3319 |
0.0000 |
|
1.0080 |
1.0904 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3409 |
1.2011 |
1.1023 |
1.8719 |
| O2 |
1.3409 |
| 2.2555 |
2.0054 |
0.9694 |
| O3 |
1.2011 |
2.2555 |
| 2.0443 |
2.3159 |
| H4 |
1.1023 |
2.0054 |
2.0443 |
| 2.8039 |
| H5 |
1.8719 |
0.9694 |
2.3159 |
2.8039 |
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Maximum atom distance is 2.8039Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
124.975 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
107.143 |
|
O2 |
C1 |
H4 |
109.948 |
|
O3 |
C1 |
H4 |
125.077 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.