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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
PBEPBE/Def2TZVPP
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4223 |
0.0000 |
|
-0.1191 |
-0.4052 |
0.0000 |
| O2 |
-1.0376 |
-0.4468 |
0.0000 |
|
1.1215 |
0.1360 |
0.0000 |
| O3 |
1.1678 |
0.1162 |
0.0000 |
|
-1.1531 |
0.2179 |
0.0000 |
| H4 |
-0.3919 |
1.4573 |
0.0000 |
|
-0.0350 |
-1.5086 |
0.0000 |
| H5 |
-0.6490 |
-1.3461 |
0.0000 |
|
1.0024 |
1.1084 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3536 |
1.2072 |
1.1066 |
1.8838 |
| O2 |
1.3536 |
| 2.2761 |
2.0106 |
0.9796 |
| O3 |
1.2072 |
2.2761 |
| 2.0570 |
2.3322 |
| H4 |
1.1066 |
2.0106 |
2.0570 |
| 2.8151 |
| H5 |
1.8838 |
0.9796 |
2.3322 |
2.8151 |
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Maximum atom distance is 2.8151Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.358 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
106.581 |
|
O2 |
C1 |
H4 |
109.209 |
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O3 |
C1 |
H4 |
125.433 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.