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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
MP2/6-31G(2df,p)
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.5709 |
-1.1146 |
0.0000 |
|
-1.9035 |
-0.2945 |
0.0000 |
| C2 |
-1.5709 |
1.1146 |
0.0000 |
|
1.9035 |
0.2945 |
0.0000 |
| O3 |
1.5709 |
0.0982 |
0.0000 |
|
-1.0588 |
-1.1647 |
0.0000 |
| O4 |
-1.5709 |
-0.0982 |
0.0000 |
|
1.0588 |
1.1647 |
0.0000 |
| O5 |
0.5190 |
-1.9033 |
0.0000 |
|
-1.6982 |
1.0041 |
0.0000 |
| O6 |
-0.5190 |
1.9033 |
0.0000 |
|
1.6982 |
-1.0041 |
0.0000 |
| H7 |
2.4947 |
-1.7059 |
0.0000 |
|
-2.9782 |
-0.5137 |
0.0000 |
| H8 |
-2.4947 |
1.7059 |
0.0000 |
|
2.9782 |
0.5137 |
0.0000 |
| H9 |
0.2892 |
1.3467 |
0.0000 |
|
0.7305 |
-1.1677 |
0.0000 |
| H10 |
-0.2892 |
-1.3467 |
0.0000 |
|
-0.7305 |
1.1677 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 3.8523 |
1.2128 |
3.3022 |
1.3148 |
3.6709 |
1.0968 |
4.9482 |
2.7750 |
1.8746 |
| C2 |
3.8523 |
| 3.3022 |
1.2128 |
3.6709 |
1.3148 |
4.9482 |
1.0968 |
1.8746 |
2.7750 |
| O3 |
1.2128 |
3.3022 |
| 3.1480 |
2.2611 |
2.7616 |
2.0268 |
4.3720 |
1.7893 |
2.3554 |
| O4 |
3.3022 |
1.2128 |
3.1480 |
| 2.7616 |
2.2611 |
4.3720 |
2.0268 |
2.3554 |
1.7893 |
| O5 |
1.3148 |
3.6709 |
2.2611 |
2.7616 |
| 3.9457 |
1.9855 |
4.7020 |
3.2582 |
0.9814 |
| O6 |
3.6709 |
1.3148 |
2.7616 |
2.2611 |
3.9457 |
| 4.7020 |
1.9855 |
0.9814 |
3.2582 |
| H7 |
1.0968 |
4.9482 |
2.0268 |
4.3720 |
1.9855 |
4.7020 |
| 6.0444 |
3.7660 |
2.8070 |
| H8 |
4.9482 |
1.0968 |
4.3720 |
2.0268 |
4.7020 |
1.9855 |
6.0444 |
| 2.8070 |
3.7660 |
| H9 |
2.7750 |
1.8746 |
1.7893 |
2.3554 |
3.2582 |
0.9814 |
3.7660 |
2.8070 |
| 2.7549 |
| H10 |
1.8746 |
2.7750 |
2.3554 |
1.7893 |
0.9814 |
3.2582 |
2.8070 |
3.7660 |
2.7549 |
|
Maximum atom distance is 6.0444Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C1 |
O5 |
126.864 |
|
O4 |
C2 |
O6 |
126.864 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H9 |
134.249 |
|
C1 |
O5 |
H10 |
108.583 |
|
C2 |
O4 |
H10 |
134.249 |
|
C2 |
O6 |
H9 |
108.583 |
|
O3 |
C1 |
H7 |
122.621 |
|
O3 |
H9 |
O6 |
170.304 |
|
O4 |
C2 |
H8 |
122.621 |
|
O4 |
H10 |
O5 |
170.304 |
|
O5 |
C1 |
H7 |
110.515 |
|
O6 |
C2 |
H8 |
110.515 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.