return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C2H2O4 (Oxalic Acid) 1Ag C2H

1910171554
InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6) INChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-N

wB97X-D/TZVP


Point group is C2h
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -0.0528 0.7742 0.0000   0.7760 0.0013 0.0000
C2 0.0528 -0.7742 0.0000   -0.7760 -0.0013 0.0000
O3 1.1145 1.3784 0.0000   1.2974 1.2079 0.0000
O4 -1.1145 -1.3784 0.0000   -1.2974 -1.2079 0.0000
O5 -1.1145 1.3260 0.0000   1.4005 -1.0193 0.0000
O6 1.1145 -1.3260 0.0000   -1.4005 1.0193 0.0000
H7 1.8063 0.7008 0.0000   0.5731 1.8508 0.0000
H8 -1.8063 -0.7008 0.0000   -0.5731 -1.8508 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 O6 H7 H8
C1 1.5520 1.3144 2.4002 1.1965 2.4028 1.8606 2.2913
C2 1.5520 2.4002 1.3144 2.4028 1.1965 2.2913 1.8606
O3 1.3144 2.4002 3.5452 2.2296 2.7044 0.9684 3.5853
O4 2.4002 1.3144 3.5452 2.7044 2.2296 3.5853 0.9684
O5 1.1965 2.4028 2.2296 2.7044 3.4644 2.9870 2.1416
O6 2.4028 1.1965 2.7044 2.2296 3.4644 2.1416 2.9870
H7 1.8606 2.2913 0.9684 3.5853 2.9870 2.1416 3.8750
H8 2.2913 1.8606 3.5853 0.9684 2.1416 2.9870 3.8750
Maximum atom distance is 3.8750Å between atoms H7 and H8.
picture of Oxalic Acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O4 113.463 C1 C2 O6 121.367
C2 C1 O3 113.463 C2 C1 O5 121.367
O3 C1 O5 125.169 O4 C2 O6 125.169
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H7 108.226 C2 O4 H8 108.226

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.