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 C2H3NO3 (Oxamic acid) 1A' H in

1910171554
InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6) INChIKey=SOWBFZRMHSNYGE-UHFFFAOYSA-N

wB97X-D/TZVP


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0118 -0.7937 0.0000   -0.7878 -0.0978 0.0000
C2 0.0000 0.7472 0.0000   0.7401 0.1030 0.0000
O3 -1.0694 1.3293 0.0000   1.4640 -0.8759 0.0000
O4 1.0189 -1.4422 0.0000   -1.5690 0.8102 0.0000
O5 -1.2097 -1.2984 0.0000   -1.1192 -1.3772 0.0000
N6 1.2128 1.3000 0.0000   1.1203 1.3805 0.0000
H7 1.3122 2.2997 0.0000   2.0967 1.6168 0.0000
H8 2.0217 0.7006 0.0000   0.4151 2.0990 0.0000
H9 -1.8121 -0.5302 0.0000   -0.2753 -1.8679 0.0000
Atom - Atom Distances (Å)
  C1 C2 O3 O4 O5 N6 H7 H8 H9
C1 1.5410 2.3825 1.1978 1.3216 2.4138 3.3556 2.5046 1.8428
C2 1.5410 1.2176 2.4149 2.3765 1.3329 2.0327 2.0222 2.2171
O3 2.3825 1.2176 3.4702 2.6314 2.2825 2.5717 3.1544 2.0023
O4 1.1978 2.4149 3.4702 2.2332 2.7491 3.7534 2.3659 2.9743
O5 1.3216 2.3765 2.6314 2.2332 3.5525 4.3939 3.7997 0.9762
N6 2.4138 1.3329 2.2825 2.7491 3.5525 1.0046 1.0068 3.5355
H7 3.3556 2.0327 2.5717 3.7534 4.3939 1.0046 1.7494 4.2154
H8 2.5046 2.0222 3.1544 2.3659 3.7997 1.0068 1.7494 4.0265
H9 1.8428 2.2171 2.0023 2.9743 0.9762 3.5355 4.2154 4.0265
Maximum atom distance is 4.3939Å between atoms O5 and H7.
picture of Oxamic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 O3 118.996 C1 C2 N6 114.067
C2 C1 O4 123.216 C2 C1 O5 112.011
O3 C2 N6 126.938 O4 C1 O5 124.774
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O5 H9 105.655 C2 N6 H7 120.180
C2 N6 H8 118.955 H7 N6 H8 120.865

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