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

mPW1PW91/aug-cc-pVDZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5501 0.0000   0.5390 -0.1099 0.0000
O2 1.1729 0.8344 0.0000   1.0518 0.9826 0.0000
O3 -0.9779 1.4800 0.0000   1.2548 -1.2538 0.0000
C4 -0.5669 -0.8553 0.0000   -0.9513 -0.3847 0.0000
N5 0.4023 -1.9225 0.0000   -1.8034 0.7781 0.0000
H6 -0.5433 2.3443 0.0000   2.1886 -1.0005 0.0000
H7 -1.2270 -0.9442 0.8741   -1.1702 -1.0137 0.8741
H8 -1.2270 -0.9442 -0.8741   -1.1702 -1.0137 -0.8741
H9 1.0113 -1.8408 0.8083   -1.6018 1.3586 0.8083
H10 1.0113 -1.8408 -0.8083   -1.6018 1.3586 -0.8083
Atom - Atom Distances (Å)
  C1 O2 O3 C4 N5 H6 H7 H8 H9 H10
C1 1.2069 1.3495 1.5154 2.5051 1.8747 2.1219 2.1219 2.7189 2.7189
O2 1.2069 2.2456 2.4253 2.8626 2.2858 3.1124 3.1124 2.7993 2.7993
O3 1.3495 2.2456 2.3712 3.6717 0.9675 2.5890 2.5890 3.9545 3.9545
C4 1.5154 2.4253 2.3712 1.4416 3.1998 1.0989 1.0989 2.0286 2.0286
N5 2.5051 2.8626 3.6717 1.4416 4.3703 2.0918 2.0918 1.0153 1.0153
H6 1.8747 2.2858 0.9675 3.1998 4.3703 3.4708 3.4708 4.5371 4.5371
H7 2.1219 3.1124 2.5890 1.0989 2.0918 3.4708 1.7482 2.4121 2.9401
H8 2.1219 3.1124 2.5890 1.0989 2.0918 3.4708 1.7482 2.9401 2.4121
H9 2.7189 2.7993 3.9545 2.0286 1.0153 4.5371 2.4121 2.9401 1.6166
H10 2.7189 2.7993 3.9545 2.0286 1.0153 4.5371 2.9401 2.4121 1.6166
Maximum atom distance is 4.5371Å 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 115.786 O2 C1 O3 122.815
O2 C1 C4 125.595 O3 C1 C4 111.590
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H6 106.861 C1 C4 H7 107.439
C1 C4 H8 107.439 C4 N5 H9 110.104
C4 N5 H10 110.104 N5 C4 H7 110.118
N5 C4 H8 110.118 H7 C4 H8 105.389
H9 N5 H10 105.517

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