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 CH2CHCONH2 (Acrylamide) 1A CS

1910171554
InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5) INChIKey=HRPVXLWXLXDGHG-UHFFFAOYSA-N

B3PW91/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.7976 -0.6541 -0.0095   -0.7781 -0.6772 -0.0053
C2 -0.4747 0.1283 -0.0030   0.4708 0.1421 -0.0050
N3 -1.6094 -0.6343 -0.0165   1.6272 -0.5871 -0.0206
O4 -0.5102 1.3504 -0.0018   0.4704 1.3648 -0.0067
C5 1.9732 -0.0270 0.0084   -1.9715 -0.0846 0.0153
H6 0.7412 -1.7420 -0.0307   -0.6900 -1.7630 -0.0241
H7 -2.4973 -0.1607 0.0591   2.5011 -0.0875 0.0508
H8 -1.5907 -1.6355 0.0958   1.6382 -1.5881 0.0941
H9 2.0029 1.0594 0.0264   -2.0329 1.0004 0.0309
H10 2.9153 -0.5672 0.0046   -2.8975 -0.6522 0.0160
Atom - Atom Distances (Å)
  C1 C2 N3 O4 C5 H6 H7 H8 H9 H10
C1 1.4937 2.4071 2.3934 1.3325 1.0895 3.3323 2.5842 2.0953 2.1196
C2 1.4937 1.3672 1.2227 2.4528 2.2309 2.0440 2.0895 2.6470 3.4607
N3 2.4071 1.3672 2.2689 3.6338 2.5985 1.0091 1.0076 3.9899 4.5253
O4 2.3934 1.2227 2.2689 2.8398 3.3361 2.4972 3.1769 2.5300 3.9257
C5 1.3325 2.4528 3.6338 2.8398 2.1120 4.4727 3.9111 1.0869 1.0861
H6 1.0895 2.2309 2.5985 3.3361 2.1120 3.6050 2.3378 3.0729 2.4715
H7 3.3323 2.0440 1.0091 2.4972 4.4727 3.6050 1.7315 4.6627 5.4281
H8 2.5842 2.0895 1.0076 3.1769 3.9111 2.3378 1.7315 4.4924 4.6319
H9 2.0953 2.6470 3.9899 2.5300 1.0869 3.0729 4.6627 4.4924 1.8652
H10 2.1196 3.4607 4.5253 3.9257 1.0861 2.4715 5.4281 4.6319 1.8652
Maximum atom distance is 5.4281Å between atoms H7 and H10.
picture of Acrylamide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 N3 114.501 C1 C2 O4 123.251
C2 C1 C5 120.323 N3 C2 O4 122.243
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C5 H9 119.654 C1 C5 H10 122.083
C2 C1 H6 118.621 C2 N3 H7 117.882
C2 N3 H8 122.528 C5 C1 H6 121.056
H7 N3 H8 118.316 H9 C5 H10 118.263

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