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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
B3LYP/6-311G*
Point group is C2h
Atom |
Internal |
|
Principal |
x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
C1 |
1.6376 |
-0.9972 |
0.0000 |
|
-1.9137 |
-0.1172 |
0.0000 |
C2 |
-1.6376 |
0.9972 |
0.0000 |
|
1.9137 |
0.1172 |
0.0000 |
O3 |
1.6376 |
0.2196 |
0.0000 |
|
-1.2185 |
-1.1158 |
0.0000 |
O4 |
-1.6376 |
-0.2196 |
0.0000 |
|
1.2185 |
1.1158 |
0.0000 |
O5 |
0.5840 |
-1.7807 |
0.0000 |
|
-1.4967 |
1.1278 |
0.0000 |
O6 |
-0.5840 |
1.7807 |
0.0000 |
|
1.4967 |
-1.1278 |
0.0000 |
H7 |
2.5673 |
-1.5790 |
0.0000 |
|
-3.0092 |
-0.1709 |
0.0000 |
H8 |
-2.5673 |
1.5790 |
0.0000 |
|
3.0092 |
0.1709 |
0.0000 |
H9 |
0.2541 |
1.2456 |
0.0000 |
|
0.5032 |
-1.1675 |
0.0000 |
H10 |
-0.2541 |
-1.2456 |
0.0000 |
|
-0.5032 |
1.1675 |
0.0000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
O3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
C1 |
| 3.8346 |
1.2168 |
3.3662 |
1.3130 |
3.5570 |
1.0968 |
4.9313 |
2.6353 |
1.9079 |
C2 |
3.8346 |
| 3.3662 |
1.2168 |
3.5570 |
1.3130 |
4.9313 |
1.0968 |
1.9079 |
2.6353 |
O3 |
1.2168 |
3.3662 |
| 3.3045 |
2.2608 |
2.7152 |
2.0247 |
4.4192 |
1.7225 |
2.3927 |
O4 |
3.3662 |
1.2168 |
3.3045 |
| 2.7152 |
2.2608 |
4.4192 |
2.0247 |
2.3927 |
1.7225 |
O5 |
1.3130 |
3.5570 |
2.2608 |
2.7152 |
| 3.7480 |
1.9936 |
4.6063 |
3.0443 |
0.9943 |
O6 |
3.5570 |
1.3130 |
2.7152 |
2.2608 |
3.7480 |
| 4.6063 |
1.9936 |
0.9943 |
3.0443 |
H7 |
1.0968 |
4.9313 |
2.0247 |
4.4192 |
1.9936 |
4.6063 |
| 6.0281 |
3.6510 |
2.8410 |
H8 |
4.9313 |
1.0968 |
4.4192 |
2.0247 |
4.6063 |
1.9936 |
6.0281 |
| 2.8410 |
3.6510 |
H9 |
2.6353 |
1.9079 |
1.7225 |
2.3927 |
3.0443 |
0.9943 |
3.6510 |
2.8410 |
| 2.5426 |
H10 |
1.9079 |
2.6353 |
2.3927 |
1.7225 |
0.9943 |
3.0443 |
2.8410 |
3.6510 |
2.5426 |
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Maximum atom distance is 6.0281Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
O3 |
C1 |
O5 |
126.635 |
|
O4 |
C2 |
O6 |
126.635 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
O3 |
H9 |
126.563 |
|
C1 |
O5 |
H10 |
110.808 |
C2 |
O4 |
H10 |
126.563 |
|
C2 |
O6 |
H9 |
110.808 |
O3 |
C1 |
H7 |
122.037 |
|
O3 |
H9 |
O6 |
175.995 |
O4 |
C2 |
H8 |
122.037 |
|
O4 |
H10 |
O5 |
175.995 |
O5 |
C1 |
H7 |
111.328 |
|
O6 |
C2 |
H8 |
111.328 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.