|
Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
|
|
|
|
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
|
Geometry for HCOOH (Formic acid)
1A' CS
1910171554
InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3) INChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-N
CCD/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4181 |
0.0000 |
|
-0.1192 |
-0.4008 |
0.0000 |
| O2 |
-1.0344 |
-0.4404 |
0.0000 |
|
1.1170 |
0.1272 |
0.0000 |
| O3 |
1.1650 |
0.1133 |
0.0000 |
|
-1.1489 |
0.2236 |
0.0000 |
| H4 |
-0.3788 |
1.4509 |
0.0000 |
|
-0.0506 |
-1.4987 |
0.0000 |
| H5 |
-0.6657 |
-1.3428 |
0.0000 |
|
1.0209 |
1.0972 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3442 |
1.2042 |
1.1001 |
1.8825 |
| O2 |
1.3442 |
| 2.2680 |
2.0017 |
0.9748 |
| O3 |
1.2042 |
2.2680 |
| 2.0427 |
2.3391 |
| H4 |
1.1001 |
2.0017 |
2.0427 |
| 2.8084 |
| H5 |
1.8825 |
0.9748 |
2.3391 |
2.8084 |
|
Maximum atom distance is 2.8084Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.645 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
107.469 |
|
O2 |
C1 |
H4 |
109.549 |
|
O3 |
C1 |
H4 |
124.807 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.