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 H2NCH2COOH (Glycine) 1A' CS

1910171554
InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5) INChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N

PBEPBEultrafine/6-31G*


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5520 0.0000   0.5414 -0.1076 0.0000
O2 1.1926 0.8176 0.0000   1.0345 1.0103 0.0000
O3 -0.9775 1.5048 0.0000   1.2853 -1.2521 0.0000
C4 -0.5855 -0.8613 0.0000   -0.9589 -0.4063 0.0000
N5 0.3943 -1.9374 0.0000   -1.8233 0.7645 0.0000
H6 -0.4972 2.3660 0.0000   2.2236 -0.9491 0.0000
H7 -1.2491 -0.9570 0.8794   -1.1822 -1.0385 0.8794
H8 -1.2491 -0.9570 -0.8794   -1.1822 -1.0385 -0.8794
H9 1.0135 -1.8065 0.8099   -1.5742 1.3463 0.8099
H10 1.0135 -1.8065 -0.8099   -1.5742 1.3463 -0.8099
Atom - Atom Distances (Å)
  C1 O2 O3 C4 N5 H6 H7 H8 H9 H10
C1 1.2218 1.3650 1.5298 2.5204 1.8809 2.1472 2.1472 2.6917 2.6917
O2 1.2218 2.2762 2.4455 2.8683 2.2919 3.1439 3.1439 2.7521 2.7521
O3 1.3650 2.2762 2.3983 3.7054 0.9861 2.6282 2.6282 3.9477 3.9477
C4 1.5298 2.4455 2.3983 1.4553 3.2285 1.1058 1.1058 2.0263 2.0263
N5 2.5204 2.8683 3.7054 1.4553 4.3948 2.1060 2.1060 1.0278 1.0278
H6 1.8809 2.2919 0.9861 3.2285 4.3948 3.5187 3.5187 4.5109 4.5109
H7 2.1472 3.1439 2.6282 1.1058 2.1060 3.5187 1.7588 2.4177 2.9486
H8 2.1472 3.1439 2.6282 1.1058 2.1060 3.5187 1.7588 2.9486 2.4177
H9 2.6917 2.7521 3.9477 2.0263 1.0278 4.5109 2.4177 2.9486 1.6197
H10 2.6917 2.7521 3.9477 2.0263 1.0278 4.5109 2.9486 2.4177 1.6197
Maximum atom distance is 4.5109Å between atoms H6 and H9.
picture of Glycine
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C4 N5 115.180 O2 C1 O3 123.176
O2 C1 C4 125.060 O3 C1 C4 111.765
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H6 105.123 C1 C4 H7 108.037
C1 C4 H8 108.037 C4 N5 H9 108.144
C4 N5 H10 108.144 N5 C4 H7 109.876
N5 C4 H8 109.876 H7 C4 H8 105.358
H9 N5 H10 103.991

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