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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
MP2/LANL2DZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4446 |
0.0000 |
|
0.1315 |
0.4247 |
0.0000 |
| O2 |
-1.0659 |
-0.4695 |
0.0000 |
|
-1.1571 |
-0.1333 |
0.0000 |
| O3 |
1.2117 |
0.1296 |
0.0000 |
|
1.1959 |
-0.2345 |
0.0000 |
| H4 |
-0.4142 |
1.4594 |
0.0000 |
|
0.0360 |
1.5166 |
0.0000 |
| H5 |
-0.7525 |
-1.4079 |
0.0000 |
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-1.1352 |
-1.1224 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.4042 |
1.2520 |
1.0961 |
1.9995 |
| O2 |
1.4042 |
| 2.3551 |
2.0361 |
0.9893 |
| O3 |
1.2520 |
2.3551 |
| 2.1004 |
2.4945 |
| H4 |
1.0961 |
2.0361 |
2.1004 |
| 2.8872 |
| H5 |
1.9995 |
0.9893 |
2.4945 |
2.8872 |
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Maximum atom distance is 2.8872Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
124.813 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
112.150 |
|
O2 |
C1 |
H4 |
108.416 |
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O3 |
C1 |
H4 |
126.771 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.