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

MP2/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 -1.3736 -0.2826 -0.0003   -1.4023 -0.0014 -0.0003
C2 0.0779 0.1502 0.0014   0.1067 -0.1314 0.0014
N3 0.9803 -0.8841 -0.0484   0.7809 1.0643 -0.0484
O4 0.4318 1.3261 0.0073   0.6913 -1.2112 0.0073
H5 -1.9986 0.6034 -0.0269   -1.8350 -0.9956 -0.0269
H6 -1.5856 -0.9072 -0.8669   -1.7365 0.5673 -0.8669
H7 -1.6025 -0.8586 0.8962   -1.7432 0.5163 0.8962
H8 1.9461 -0.6416 0.0971   1.7759 1.0224 0.0971
H9 0.6987 -1.8222 0.1743   0.3152 1.9259 0.1743
Atom - Atom Distances (Å)
  C1 C2 N3 O4 H5 H6 H7 H8 H9
C1 1.5146 2.4300 2.4181 1.0845 1.0891 1.0900 3.3405 2.5875
C2 1.5146 1.3735 1.2279 2.1255 2.1540 2.1546 2.0313 2.0750
N3 2.4300 1.3735 2.2779 3.3296 2.6934 2.7503 1.0064 1.0044
O4 2.4181 1.2279 2.2779 2.5358 3.1340 3.1147 2.4845 3.1639
H5 1.0845 2.1255 3.3296 2.5358 1.7771 1.7738 4.1383 3.6330
H6 1.0891 2.1540 2.6934 3.1340 1.7771 1.7639 3.6706 2.6719
H7 1.0900 2.1546 2.7503 3.1147 1.7738 1.7639 3.6440 2.5971
H8 3.3405 2.0313 1.0064 2.4845 4.1383 3.6706 3.6440 1.7193
H9 2.5875 2.0750 1.0044 3.1639 3.6330 2.6719 2.5971 1.7193
Maximum atom distance is 4.1383Å 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 114.479 C1 C2 O4 123.353
N3 C2 O4 122.136
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C1 H5 108.594 C2 C1 H6 110.572
C2 C1 H7 110.573 C2 N3 H8 116.348
C2 N3 H9 120.735 H5 C1 H6 109.682
H5 C1 H7 109.318 H6 C1 H7 108.089
H8 N3 H9 117.522

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