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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
wB97X-D/6-31G*
Point group is C2h
| Atom |
Internal |
|
Principal |
| x (Å) |
y (Å) |
z (Å) |
|
a (Å) |
b (Å) |
c (Å) |
| C1 |
1.6380 |
-0.9809 |
0.0000 |
|
-1.8598 |
-0.4315 |
0.0000 |
| C2 |
-1.6380 |
0.9809 |
0.0000 |
|
1.8598 |
0.4315 |
0.0000 |
| O3 |
1.6380 |
0.2385 |
0.0000 |
|
-1.0131 |
-1.3090 |
0.0000 |
| O4 |
-1.6380 |
-0.2385 |
0.0000 |
|
1.0131 |
1.3090 |
0.0000 |
| O5 |
0.5869 |
-1.7595 |
0.0000 |
|
-1.6441 |
0.8586 |
0.0000 |
| O6 |
-0.5869 |
1.7595 |
0.0000 |
|
1.6441 |
-0.8586 |
0.0000 |
| H7 |
2.5697 |
-1.5586 |
0.0000 |
|
-2.9314 |
-0.6628 |
0.0000 |
| H8 |
-2.5697 |
1.5586 |
0.0000 |
|
2.9314 |
0.6628 |
0.0000 |
| H9 |
0.2470 |
1.2108 |
0.0000 |
|
0.6630 |
-1.0428 |
0.0000 |
| H10 |
-0.2470 |
-1.2108 |
0.0000 |
|
-0.6630 |
1.0428 |
0.0000 |
Atom - Atom Distances (Å)
| |
C1 |
C2 |
O3 |
O4 |
O5 |
O6 |
H7 |
H8 |
H9 |
H10 |
| C1 |
| 3.8184 |
1.2194 |
3.3590 |
1.3080 |
3.5298 |
1.0963 |
4.9146 |
2.5958 |
1.8990 |
| C2 |
3.8184 |
| 3.3590 |
1.2194 |
3.5298 |
1.3080 |
4.9146 |
1.0963 |
1.8990 |
2.5958 |
| O3 |
1.2194 |
3.3590 |
| 3.3105 |
2.2576 |
2.6951 |
2.0243 |
4.4099 |
1.6971 |
2.3778 |
| O4 |
3.3590 |
1.2194 |
3.3105 |
| 2.6951 |
2.2576 |
4.4099 |
2.0243 |
2.3778 |
1.6971 |
| O5 |
1.3080 |
3.5298 |
2.2576 |
2.6951 |
| 3.7096 |
1.9929 |
4.5797 |
2.9897 |
0.9982 |
| O6 |
3.5298 |
1.3080 |
2.6951 |
2.2576 |
3.7096 |
| 4.5797 |
1.9929 |
0.9982 |
2.9897 |
| H7 |
1.0963 |
4.9146 |
2.0243 |
4.4099 |
1.9929 |
4.5797 |
| 6.0108 |
3.6145 |
2.8381 |
| H8 |
4.9146 |
1.0963 |
4.4099 |
2.0243 |
4.5797 |
1.9929 |
6.0108 |
| 2.8381 |
3.6145 |
| H9 |
2.5958 |
1.8990 |
1.6971 |
2.3778 |
2.9897 |
0.9982 |
3.6145 |
2.8381 |
| 2.4715 |
| H10 |
1.8990 |
2.5958 |
2.3778 |
1.6971 |
0.9982 |
2.9897 |
2.8381 |
3.6145 |
2.4715 |
|
Maximum atom distance is 6.0108Å
between atoms H7 and H8.
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
O3 |
C1 |
O5 |
126.532 |
|
O4 |
C2 |
O6 |
126.532 |
Calculated Bond Angles (degrees) (Involving Hydrogens)
| atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
|
C1 |
O3 |
H9 |
124.955 |
|
C1 |
O5 |
H10 |
110.126 |
|
C2 |
O4 |
H10 |
124.955 |
|
C2 |
O6 |
H9 |
110.126 |
|
O3 |
C1 |
H7 |
121.802 |
|
O3 |
H9 |
O6 |
178.387 |
|
O4 |
C2 |
H8 |
121.802 |
|
O4 |
H10 |
O5 |
178.387 |
|
O5 |
C1 |
H7 |
111.666 |
|
O6 |
C2 |
H8 |
111.666 |
For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.