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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
B1B95/6-311G*
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 |
|
0.1195 |
0.4007 |
0.0000 |
| O2 |
-1.0229 |
-0.4396 |
0.0000 |
|
-1.1059 |
-0.1289 |
0.0000 |
| O3 |
1.1529 |
0.1121 |
0.0000 |
|
1.1368 |
-0.2221 |
0.0000 |
| H4 |
-0.3841 |
1.4447 |
0.0000 |
|
0.0449 |
1.4942 |
0.0000 |
| H5 |
-0.6552 |
-1.3333 |
0.0000 |
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-1.0090 |
-1.0904 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3350 |
1.1928 |
1.0961 |
1.8700 |
| O2 |
1.3350 |
| 2.2447 |
1.9897 |
0.9664 |
| O3 |
1.1928 |
2.2447 |
| 2.0342 |
2.3148 |
| H4 |
1.0961 |
1.9897 |
2.0342 |
| 2.7912 |
| H5 |
1.8700 |
0.9664 |
2.3148 |
2.7912 |
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Maximum atom distance is 2.7912Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.151 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
107.616 |
|
O2 |
C1 |
H4 |
109.467 |
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O3 |
C1 |
H4 |
125.381 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.