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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
B3LYP/daug-cc-pVTZ
Point group is Cs
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
0.0000 |
0.4210 |
0.0000 |
|
-0.1223 |
-0.4029 |
0.0000 |
| O2 |
-1.0282 |
-0.4459 |
0.0000 |
|
1.1134 |
0.1279 |
0.0000 |
| O3 |
1.1585 |
0.1170 |
0.0000 |
|
-1.1425 |
0.2246 |
0.0000 |
| H4 |
-0.3828 |
1.4481 |
0.0000 |
|
-0.0545 |
-1.4969 |
0.0000 |
| H5 |
-0.6598 |
-1.3435 |
0.0000 |
|
1.0217 |
1.0938 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
O2 |
O3 |
H4 |
H5 |
| C1 |
|
1.3449 |
1.1977 |
1.0961 |
1.8839 |
| O2 |
1.3449 |
| 2.2580 |
2.0009 |
0.9703 |
| O3 |
1.1977 |
2.2580 |
| 2.0365 |
2.3322 |
| H4 |
1.0961 |
2.0009 |
2.0365 |
| 2.8053 |
| H5 |
1.8839 |
0.9703 |
2.3322 |
2.8053 |
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Maximum atom distance is 2.8053Å
between atoms H4 and H5.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O2 |
C1 |
O3 |
125.161 |
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Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O2 |
H5 |
107.822 |
|
O2 |
C1 |
H4 |
109.694 |
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O3 |
C1 |
H4 |
125.145 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.