|
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
MP3/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4200 |
0.0000 |
|
0.1193 |
0.4027 |
0.0000 |
| O2 |
-1.0305 |
-0.4418 |
0.0000 |
|
-1.1135 |
-0.1309 |
0.0000 |
| O3 |
1.1577 |
0.1103 |
0.0000 |
|
1.1414 |
-0.2230 |
0.0000 |
| H4 |
-0.3835 |
1.4587 |
0.0000 |
|
0.0466 |
1.5075 |
0.0000 |
| H5 |
-0.6341 |
-1.3268 |
0.0000 |
|
-0.9848 |
-1.0921 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3434 |
1.1984 |
1.1072 |
1.8583 |
| O2 |
1.3434 |
| 2.2568 |
2.0076 |
0.9697 |
| O3 |
1.1984 |
2.2568 |
| 2.0478 |
2.2969 |
| H4 |
1.1072 |
2.0076 |
2.0478 |
| 2.7967 |
| H5 |
1.8583 |
0.9697 |
2.2969 |
2.7967 |
|
Maximum atom distance is 2.7967Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.117 |
|
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
105.777 |
|
O2 |
C1 |
H4 |
109.641 |
|
O3 |
C1 |
H4 |
125.242 |
|
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.