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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 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
HF/CEP-31G
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.9296 |
-0.2255 |
0.0000 |
|
-1.6019 |
-1.0991 |
0.0000 |
| C2 |
-1.9296 |
0.2255 |
0.0000 |
|
1.6019 |
1.0991 |
0.0000 |
| O3 |
1.3364 |
0.8553 |
0.0000 |
|
-0.4443 |
-1.5232 |
0.0000 |
| O4 |
-1.3364 |
-0.8553 |
0.0000 |
|
0.4443 |
1.5232 |
0.0000 |
| O5 |
1.3364 |
-1.4171 |
0.0000 |
|
-1.9387 |
0.1887 |
0.0000 |
| O6 |
-1.3364 |
1.4171 |
0.0000 |
|
1.9387 |
-0.1887 |
0.0000 |
| H7 |
3.0071 |
-0.3016 |
0.0000 |
|
-2.4637 |
-1.7504 |
0.0000 |
| H8 |
-3.0071 |
0.3016 |
0.0000 |
|
2.4637 |
1.7504 |
0.0000 |
| H9 |
-0.3602 |
1.4081 |
0.0000 |
|
1.1974 |
-0.8238 |
0.0000 |
| H10 |
0.3602 |
-1.4081 |
0.0000 |
|
-1.1974 |
0.8238 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 3.8855 |
1.2329 |
3.3262 |
1.3311 |
3.6558 |
1.0801 |
4.9648 |
2.8128 |
1.9651 |
| C2 |
3.8855 |
| 3.3262 |
1.2329 |
3.6558 |
1.3311 |
4.9648 |
1.0801 |
1.9651 |
2.8128 |
| O3 |
1.2329 |
3.3262 |
| 3.1733 |
2.2724 |
2.7312 |
2.0322 |
4.3786 |
1.7844 |
2.4649 |
| O4 |
3.3262 |
1.2329 |
3.1733 |
| 2.7312 |
2.2724 |
4.3786 |
2.0322 |
2.4649 |
1.7844 |
| O5 |
1.3311 |
3.6558 |
2.2724 |
2.7312 |
| 3.8957 |
2.0089 |
4.6712 |
3.2955 |
0.9762 |
| O6 |
3.6558 |
1.3311 |
2.7312 |
2.2724 |
3.8957 |
| 4.6712 |
2.0089 |
0.9762 |
3.2955 |
| H7 |
1.0801 |
4.9648 |
2.0322 |
4.3786 |
2.0089 |
4.6712 |
| 6.0443 |
3.7765 |
2.8688 |
| H8 |
4.9648 |
1.0801 |
4.3786 |
2.0322 |
4.6712 |
2.0089 |
6.0443 |
| 2.8688 |
3.7765 |
| H9 |
2.8128 |
1.9651 |
1.7844 |
2.4649 |
3.2955 |
0.9762 |
3.7765 |
2.8688 |
| 2.9068 |
| H10 |
1.9651 |
2.8128 |
2.4649 |
1.7844 |
0.9762 |
3.2955 |
2.8688 |
3.7765 |
2.9068 |
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Maximum atom distance is 6.0443Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C1 |
O5 |
124.772 |
|
O4 |
C2 |
O6 |
124.772 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H9 |
136.807 |
|
C1 |
O5 |
H10 |
115.934 |
|
C2 |
O4 |
H10 |
136.807 |
|
C2 |
O6 |
H9 |
115.934 |
|
O3 |
C1 |
H7 |
122.804 |
|
O3 |
H9 |
O6 |
162.487 |
|
O4 |
C2 |
H8 |
122.804 |
|
O4 |
H10 |
O5 |
162.487 |
|
O5 |
C1 |
H7 |
112.424 |
|
O6 |
C2 |
H8 |
112.424 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.