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

B3LYP/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5516 0.0000   0.5390 -0.1172 0.0000
O2 1.1807 0.8215 0.0000   1.0537 0.9791 0.0000
O3 -0.9725 1.4944 0.0000   1.2535 -1.2679 0.0000
C4 -0.5802 -0.8585 0.0000   -0.9622 -0.3844 0.0000
N5 0.3987 -1.9288 0.0000   -1.8000 0.7996 0.0000
H6 -0.5199 2.3552 0.0000   2.1908 -1.0087 0.0000
H7 -1.2376 -0.9494 0.8730   -1.1907 -1.0075 0.8730
H8 -1.2376 -0.9494 -0.8730   -1.1907 -1.0075 -0.8730
H9 1.0095 -1.8198 0.8067   -1.5636 1.3733 0.8067
H10 1.0095 -1.8198 -0.8067   -1.5636 1.3733 -0.8067
Atom - Atom Distances (Å)
  C1 O2 O3 C4 N5 H6 H7 H8 H9 H10
C1 1.2111 1.3545 1.5248 2.5123 1.8770 2.1323 2.1323 2.7007 2.7007
O2 1.2111 2.2559 2.4337 2.8593 2.2901 3.1219 3.1219 2.7670 2.7670
O3 1.3545 2.2559 2.3854 3.6877 0.9725 2.6086 2.6086 3.9451 3.9451
C4 1.5248 2.4337 2.3854 1.4504 3.2143 1.0967 1.0967 2.0253 2.0253
N5 2.5123 2.8593 3.6877 1.4504 4.3814 2.0974 2.0974 1.0177 1.0177
H6 1.8770 2.2901 0.9725 3.2143 4.3814 3.4924 3.4924 4.5189 4.5189
H7 2.1323 3.1219 2.6086 1.0967 2.0974 3.4924 1.7461 2.4107 2.9375
H8 2.1323 3.1219 2.6086 1.0967 2.0974 3.4924 1.7461 2.9375 2.4107
H9 2.7007 2.7670 3.9451 2.0253 1.0177 4.5189 2.4107 2.9375 1.6134
H10 2.7007 2.7670 3.9451 2.0253 1.0177 4.5189 2.9375 2.4107 1.6134
Maximum atom distance is 4.5189Å 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 115.190 O2 C1 O3 123.011
O2 C1 C4 125.239 O3 C1 C4 111.750
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 O3 H6 106.380 C1 C4 H7 107.739
C1 C4 H8 107.739 C4 N5 H9 109.027
C4 N5 H10 109.027 N5 C4 H7 110.088
N5 C4 H8 110.088 H7 C4 H8 105.518
H9 N5 H10 104.871

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