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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
B3LYP/aug-cc-pVTZ
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 |
|
0.1221 |
0.4030 |
0.0000 |
| O2 |
-1.0282 |
-0.4459 |
0.0000 |
|
-1.1133 |
-0.1285 |
0.0000 |
| O3 |
1.1586 |
0.1170 |
0.0000 |
|
1.1427 |
-0.2240 |
0.0000 |
| H4 |
-0.3828 |
1.4480 |
0.0000 |
|
0.0536 |
1.4968 |
0.0000 |
| H5 |
-0.6599 |
-1.3436 |
0.0000 |
|
-1.0212 |
-1.0944 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3449 |
1.1978 |
1.0960 |
1.8840 |
| O2 |
1.3449 |
| 2.2581 |
2.0008 |
0.9703 |
| O3 |
1.1978 |
2.2581 |
| 2.0365 |
2.3324 |
| H4 |
1.0960 |
2.0008 |
2.0365 |
| 2.8053 |
| H5 |
1.8840 |
0.9703 |
2.3324 |
2.8053 |
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Maximum atom distance is 2.8053Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.161 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
107.828 |
|
O2 |
C1 |
H4 |
109.693 |
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O3 |
C1 |
H4 |
125.146 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.