|
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
B1B95/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4197 |
0.0000 |
|
-0.1164 |
-0.4033 |
0.0000 |
| O2 |
-1.0276 |
-0.4357 |
0.0000 |
|
1.1081 |
0.1336 |
0.0000 |
| O3 |
1.1554 |
0.1046 |
0.0000 |
|
-1.1391 |
0.2199 |
0.0000 |
| H4 |
-0.3849 |
1.4565 |
0.0000 |
|
-0.0341 |
-1.5061 |
0.0000 |
| H5 |
-0.6378 |
-1.3265 |
0.0000 |
|
0.9807 |
1.0976 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3370 |
1.1976 |
1.1059 |
1.8591 |
| O2 |
1.3370 |
| 2.2489 |
1.9984 |
0.9724 |
| O3 |
1.1976 |
2.2489 |
| 2.0494 |
2.2944 |
| H4 |
1.1059 |
1.9984 |
2.0494 |
| 2.7945 |
| H5 |
1.8591 |
0.9724 |
2.2944 |
2.7945 |
|
Maximum atom distance is 2.7945Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
124.971 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
106.147 |
|
O2 |
C1 |
H4 |
109.407 |
|
O3 |
C1 |
H4 |
125.622 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.