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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
HF/aug-cc-pVDZ
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.6467 |
-1.0547 |
0.0000 |
|
-1.9308 |
-0.3096 |
0.0000 |
| C2 |
-1.6467 |
1.0547 |
0.0000 |
|
1.9308 |
0.3096 |
0.0000 |
| O3 |
1.6467 |
0.1415 |
0.0000 |
|
-1.1343 |
-1.2021 |
0.0000 |
| O4 |
-1.6467 |
-0.1415 |
0.0000 |
|
1.1343 |
1.2021 |
0.0000 |
| O5 |
0.5908 |
-1.8165 |
0.0000 |
|
-1.6504 |
0.9618 |
0.0000 |
| O6 |
-0.5908 |
1.8165 |
0.0000 |
|
1.6504 |
-0.9618 |
0.0000 |
| H7 |
2.5664 |
-1.6385 |
0.0000 |
|
-3.0057 |
-0.4865 |
0.0000 |
| H8 |
-2.5664 |
1.6385 |
0.0000 |
|
3.0057 |
0.4865 |
0.0000 |
| H9 |
0.2143 |
1.2888 |
0.0000 |
|
0.6982 |
-1.1042 |
0.0000 |
| H10 |
-0.2143 |
-1.2888 |
0.0000 |
|
-0.6982 |
1.1042 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 3.9109 |
1.1962 |
3.4176 |
1.3020 |
3.6400 |
1.0894 |
5.0003 |
2.7465 |
1.8757 |
| C2 |
3.9109 |
| 3.4176 |
1.1962 |
3.6400 |
1.3020 |
5.0003 |
1.0894 |
1.8757 |
2.7465 |
| O3 |
1.1962 |
3.4176 |
| 3.3054 |
2.2245 |
2.7950 |
2.0036 |
4.4711 |
1.8351 |
2.3471 |
| O4 |
3.4176 |
1.1962 |
3.3054 |
| 2.7950 |
2.2245 |
4.4711 |
2.0036 |
2.3471 |
1.8351 |
| O5 |
1.3020 |
3.6400 |
2.2245 |
2.7950 |
| 3.8203 |
1.9835 |
4.6803 |
3.1280 |
0.9627 |
| O6 |
3.6400 |
1.3020 |
2.7950 |
2.2245 |
3.8203 |
| 4.6803 |
1.9835 |
0.9627 |
3.1280 |
| H7 |
1.0894 |
5.0003 |
2.0036 |
4.4711 |
1.9835 |
4.6803 |
| 6.0897 |
3.7551 |
2.8026 |
| H8 |
5.0003 |
1.0894 |
4.4711 |
2.0036 |
4.6803 |
1.9835 |
6.0897 |
| 2.8026 |
3.7551 |
| H9 |
2.7465 |
1.8757 |
1.8351 |
2.3471 |
3.1280 |
0.9627 |
3.7551 |
2.8026 |
| 2.6129 |
| H10 |
1.8757 |
2.7465 |
2.3471 |
1.8351 |
0.9627 |
3.1280 |
2.8026 |
3.7551 |
2.6129 |
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Maximum atom distance is 6.0897Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C1 |
O5 |
125.812 |
|
O4 |
C2 |
O6 |
125.812 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H9 |
128.693 |
|
C1 |
O5 |
H10 |
110.947 |
|
C2 |
O4 |
H10 |
128.693 |
|
C2 |
O6 |
H9 |
110.947 |
|
O3 |
C1 |
H7 |
122.406 |
|
O3 |
H9 |
O6 |
174.548 |
|
O4 |
C2 |
H8 |
122.406 |
|
O4 |
H10 |
O5 |
174.548 |
|
O5 |
C1 |
H7 |
111.781 |
|
O6 |
C2 |
H8 |
111.781 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.