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 CH3CONH2 (Acetamide) 1A' C1

1910171554
InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4) INChIKey=DLFVBJFMPXGRIB-UHFFFAOYSA-N

G2
This model chemistry uses a geometry from MP2=FULL/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3712 -0.2866 -0.0001   1.3942 -0.1357 0.0085
C2 0.0812 0.1553 0.0014   -0.0976 0.1456 0.0021
N3 0.9789 -0.8824 -0.0320   -0.8768 -0.9833 -0.0483
O4 0.4274 1.3297 0.0044   -0.5696 1.2752 0.0133
H5 -1.9984 0.6013 -0.0586   1.9214 0.8156 -0.0366
H6 -1.5813 -0.9401 -0.8520   1.6803 -0.7538 -0.8477
H7 -1.6086 -0.8381 0.9147   1.6836 -0.6675 0.9201
H8 1.9589 -0.6550 0.0684   -1.8764 -0.8648 0.0462
H9 0.6971 -1.8413 0.1085   -0.4933 -1.9072 0.0855
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.5181 2.4247 2.4181 1.0886 1.0941 1.0943 3.3511 2.5897
C2 1.5181 1.3726 1.2243 2.1277 2.1661 2.1625 2.0462 2.0922
N3 2.4247 1.3726 2.2801 3.3266 2.6890 2.7556 1.0110 1.0093
O4 2.4181 1.2243 2.2801 2.5336 3.1496 3.1102 2.5076 3.1841
H5 1.0886 2.1277 3.3266 2.5336 1.7830 1.7808 4.1538 3.6414
H6 1.0941 2.1661 2.6890 3.1496 1.7830 1.7698 3.6690 2.6317
H7 1.0943 2.1625 2.7556 3.1102 1.7808 1.7698 3.6710 2.6405
H8 3.3511 2.0462 1.0110 2.5076 4.1538 3.6690 3.6710 1.7324
H9 2.5897 2.0922 1.0093 3.1841 3.6414 2.6317 2.6405 1.7324
Maximum atom distance is 4.1538Å between atoms H5 and H8.
picture of Acetamide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N3 115.066 C1 C2 O4 122.734
N3 C2 O4 122.200
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 108.934 C2 C1 H6 111.598
C2 C1 H7 109.592 C2 N3 H8 117.751
C2 N3 H9 121.901 H5 C1 H6 109.744
H5 C1 H7 108.809 H6 C1 H7 108.119
H8 N3 H9 117.962

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