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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
mPW1PW91/6-31G*
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4195 |
0.0000 |
|
-0.1220 |
-0.4014 |
0.0000 |
| O2 |
-1.0307 |
-0.4356 |
0.0000 |
|
1.1128 |
0.1170 |
0.0000 |
| O3 |
1.1592 |
0.1060 |
0.0000 |
|
-1.1399 |
0.2357 |
0.0000 |
| H4 |
-0.3792 |
1.4499 |
0.0000 |
|
-0.0589 |
-1.4975 |
0.0000 |
| H5 |
-0.6489 |
-1.3305 |
0.0000 |
|
1.0078 |
1.0843 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3392 |
1.2009 |
1.0979 |
1.8664 |
| O2 |
1.3392 |
| 2.2559 |
1.9948 |
0.9730 |
| O3 |
1.2009 |
2.2559 |
| 2.0427 |
2.3092 |
| H4 |
1.0979 |
1.9948 |
2.0427 |
| 2.7934 |
| H5 |
1.8664 |
0.9730 |
2.3092 |
2.7934 |
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Maximum atom distance is 2.7934Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.184 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
106.573 |
|
O2 |
C1 |
H4 |
109.476 |
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O3 |
C1 |
H4 |
125.340 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.