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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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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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Geometry for C2H4O4 (Formic acid dimer)
1AG C2H
1910171554
InChI=1S/C2H4O4/c1-3-7-5-2-6-8-4-1/h1-2H INChIKey=MWRSLEDBDQCVGX-UHFFFAOYSA-N
BLYP/cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.6392 |
-0.9357 |
0.0000 |
|
-1.8337 |
-0.4471 |
0.0000 |
| C2 |
-1.6392 |
0.9357 |
0.0000 |
|
1.8337 |
0.4471 |
0.0000 |
| O3 |
1.6392 |
0.3050 |
0.0000 |
|
-0.9810 |
-1.3483 |
0.0000 |
| O4 |
-1.6392 |
-0.3050 |
0.0000 |
|
0.9810 |
1.3483 |
0.0000 |
| O5 |
0.5831 |
-1.7335 |
0.0000 |
|
-1.6150 |
0.8583 |
0.0000 |
| O6 |
-0.5831 |
1.7335 |
0.0000 |
|
1.6150 |
-0.8583 |
0.0000 |
| H7 |
2.5927 |
-1.5146 |
0.0000 |
|
-2.9242 |
-0.6820 |
0.0000 |
| H8 |
-2.5927 |
1.5146 |
0.0000 |
|
2.9242 |
0.6820 |
0.0000 |
| H9 |
0.2805 |
1.1690 |
0.0000 |
|
0.5997 |
-1.0419 |
0.0000 |
| H10 |
-0.2805 |
-1.1690 |
0.0000 |
|
-0.5997 |
1.0419 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 3.7749 |
1.2407 |
3.3385 |
1.3236 |
3.4732 |
1.1154 |
4.8901 |
2.5051 |
1.9338 |
| C2 |
3.7749 |
| 3.3385 |
1.2407 |
3.4732 |
1.3236 |
4.8901 |
1.1154 |
1.9338 |
2.5051 |
| O3 |
1.2407 |
3.3385 |
| 3.3347 |
2.2958 |
2.6418 |
2.0543 |
4.4014 |
1.6101 |
2.4203 |
| O4 |
3.3385 |
1.2407 |
3.3347 |
| 2.6418 |
2.2958 |
4.4014 |
2.0543 |
2.4203 |
1.6101 |
| O5 |
1.3236 |
3.4732 |
2.2958 |
2.6418 |
| 3.6579 |
2.0214 |
4.5426 |
2.9182 |
1.0318 |
| O6 |
3.4732 |
1.3236 |
2.6418 |
2.2958 |
3.6579 |
| 4.5426 |
2.0214 |
1.0318 |
2.9182 |
| H7 |
1.1154 |
4.8901 |
2.0543 |
4.4014 |
2.0214 |
4.5426 |
| 6.0053 |
3.5423 |
2.8939 |
| H8 |
4.8901 |
1.1154 |
4.4014 |
2.0543 |
4.5426 |
2.0214 |
6.0053 |
| 2.8939 |
3.5423 |
| H9 |
2.5051 |
1.9338 |
1.6101 |
2.4203 |
2.9182 |
1.0318 |
3.5423 |
2.8939 |
| 2.4043 |
| H10 |
1.9338 |
2.5051 |
2.4203 |
1.6101 |
1.0318 |
2.9182 |
2.8939 |
3.5423 |
2.4043 |
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Maximum atom distance is 6.0053Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C1 |
O5 |
127.069 |
|
O4 |
C2 |
O6 |
127.069 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H9 |
122.451 |
|
C1 |
O5 |
H10 |
109.760 |
|
C2 |
O4 |
H10 |
122.451 |
|
C2 |
O6 |
H9 |
109.760 |
|
O3 |
C1 |
H7 |
121.263 |
|
O3 |
H9 |
O6 |
179.280 |
|
O4 |
C2 |
H8 |
121.263 |
|
O4 |
H10 |
O5 |
179.280 |
|
O5 |
C1 |
H7 |
111.667 |
|
O6 |
C2 |
H8 |
111.667 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.