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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
B3LYPultrafine/aug-cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4231 |
0.0000 |
|
-0.1225 |
-0.4049 |
0.0000 |
| O2 |
-1.0340 |
-0.4440 |
0.0000 |
|
1.1183 |
0.1255 |
0.0000 |
| O3 |
1.1643 |
0.1122 |
0.0000 |
|
-1.1469 |
0.2297 |
0.0000 |
| H4 |
-0.3802 |
1.4588 |
0.0000 |
|
-0.0585 |
-1.5064 |
0.0000 |
| H5 |
-0.6618 |
-1.3430 |
0.0000 |
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1.0223 |
1.0939 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3494 |
1.2051 |
1.1033 |
1.8860 |
| O2 |
1.3494 |
| 2.2676 |
2.0120 |
0.9731 |
| O3 |
1.2051 |
2.2676 |
| 2.0491 |
2.3350 |
| H4 |
1.1033 |
2.0120 |
2.0491 |
| 2.8160 |
| H5 |
1.8860 |
0.9731 |
2.3350 |
2.8160 |
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Maximum atom distance is 2.8160Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.070 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
107.487 |
|
O2 |
C1 |
H4 |
109.822 |
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O3 |
C1 |
H4 |
125.108 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.