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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
CCSD/cc-pVTZ
Point group is Cs
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
0.0000 |
0.4153 |
0.0000 |
|
0.1182 |
0.3981 |
0.0000 |
O2 |
-1.0281 |
-0.4403 |
0.0000 |
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-1.1109 |
-0.1296 |
0.0000 |
O3 |
1.1573 |
0.1149 |
0.0000 |
|
1.1422 |
-0.2192 |
0.0000 |
H4 |
-0.3768 |
1.4417 |
0.0000 |
|
0.0490 |
1.4894 |
0.0000 |
H5 |
-0.6567 |
-1.3296 |
0.0000 |
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-1.0080 |
-1.0878 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
O3 |
H4 |
H5 |
C1 |
|
1.3376 |
1.1957 |
1.0934 |
1.8644 |
O2 |
1.3376 |
| 2.2549 |
1.9916 |
0.9637 |
O3 |
1.1957 |
2.2549 |
| 2.0284 |
2.3189 |
H4 |
1.0934 |
1.9916 |
2.0284 |
| 2.7855 |
H5 |
1.8644 |
0.9637 |
2.3189 |
2.7855 |
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Maximum atom distance is 2.7855Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O2 |
C1 |
O3 |
125.678 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O2 |
H5 |
107.102 |
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O2 |
C1 |
H4 |
109.609 |
O3 |
C1 |
H4 |
124.713 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.