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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
PBEPBE/cc-pVDZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4237 |
0.0000 |
|
0.1188 |
0.4067 |
0.0000 |
| O2 |
-1.0425 |
-0.4434 |
0.0000 |
|
-1.1251 |
-0.1333 |
0.0000 |
| O3 |
1.1716 |
0.1098 |
0.0000 |
|
1.1554 |
-0.2231 |
0.0000 |
| H4 |
-0.4025 |
1.4676 |
0.0000 |
|
0.0252 |
1.5216 |
0.0000 |
| H5 |
-0.6302 |
-1.3407 |
0.0000 |
|
-0.9808 |
-1.1102 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3560 |
1.2129 |
1.1189 |
1.8735 |
| O2 |
1.3560 |
| 2.2822 |
2.0154 |
0.9875 |
| O3 |
1.2129 |
2.2822 |
| 2.0788 |
2.3131 |
| H4 |
1.1189 |
2.0154 |
2.0788 |
| 2.8176 |
| H5 |
1.8735 |
0.9875 |
2.3131 |
2.8176 |
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Maximum atom distance is 2.8176Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.253 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
105.069 |
|
O2 |
C1 |
H4 |
108.667 |
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O3 |
C1 |
H4 |
126.080 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.