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Geometry for C3H7NO (Propanamide) 1A' C1

1910171554
InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5) INChIKey=QLNJFJADRCOGBJ-UHFFFAOYSA-N

PBEPBE/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
H1 2.6099 -0.0083 0.0170   2.6087 0.0785 0.0163
H2 1.7980 -1.5540 -0.0486   1.7557 1.6009 -0.0685
N3 1.7485 -0.5484 0.1138   1.7331 0.5965 0.1065
O4 0.5152 1.3670 -0.0520   0.5517 -1.3532 -0.0349
C5 0.5616 0.1372 -0.0232   0.5651 -0.1224 -0.0216
H6 -0.6770 -1.2288 -1.1215   -0.7095 1.1961 -1.1367
H7 -0.5951 -1.5851 0.6147   -0.6375 1.5762 0.5949
C8 -0.6843 -0.7512 -0.1153   -0.7042 0.7310 -0.1245
H9 -2.8640 -0.6027 -0.0757   -2.8791 0.5247 -0.0826
H10 -2.0302 0.4477 1.1189   -2.0176 -0.4879 1.1249
H11 -2.0159 0.8979 -0.6027   -1.9911 -0.9591 -0.5910
C12 -1.9751 0.0367 0.0914   -1.9734 -0.0885 0.0923
Atom - Atom Distances (Å)
  H1 H2 N3 O4 C5 H6 H7 C8 H9 H10 H11 C12
H1 1.7472 1.0214 2.5068 2.0538 3.6864 3.6216 3.3795 5.5068 4.7909 4.7543 4.5858
H2 1.7472 1.0198 3.1903 2.0951 2.7171 2.4836 2.6098 4.7581 4.4750 4.5679 4.0972
N3 1.0214 1.0198 2.2841 1.3775 2.8056 2.6111 2.4519 4.6166 4.0350 4.0958 3.7693
O4 2.5068 3.1903 2.2841 1.2310 3.0502 3.2237 2.4350 3.9114 2.9488 2.6325 2.8270
C5 2.0538 2.0951 1.3775 1.2310 2.1463 2.1706 1.5330 3.5050 2.8493 2.7492 2.5413
H6 3.6864 2.7171 2.8056 3.0502 2.1463 1.7743 1.1139 2.5038 3.1083 2.5661 2.1813
H7 3.6216 2.4836 2.6111 3.2237 2.1706 1.7743 1.1119 2.5669 2.5389 3.1090 2.1928
C8 3.3795 2.6098 2.4519 2.4350 1.5330 1.1139 1.1119 2.1851 2.1845 2.1749 1.5263
H9 5.5068 4.7581 4.6166 3.9114 3.5050 2.5038 2.5669 2.1851 1.7960 1.8024 1.1076
H10 4.7909 4.4750 4.0350 2.9488 2.8493 3.1083 2.5389 2.1845 1.7960 1.7796 1.1080
H11 4.7543 4.5679 4.0958 2.6325 2.7492 2.5661 3.1090 2.1749 1.8024 1.7796 1.1069
C12 4.5858 4.0972 3.7693 2.8270 2.5413 2.1813 2.1928 1.5263 1.1076 1.1080 1.1069
Maximum atom distance is 5.5068Å between atoms H1 and H9.
picture of Propanamide
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N3 C5 O4 122.146 N3 C5 C8 114.694
O4 C5 C8 123.154 C5 C8 C12 112.339
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
H1 N3 H2 117.734 H1 N3 C5 117.002
H2 N3 C5 121.122 C5 C8 H6 107.303
C5 C8 H7 109.273 H6 C8 H7 105.718
H6 C8 C12 110.441 H7 C8 C12 111.472
C8 C12 H9 111.116 C8 C12 H10 111.045
C8 C12 H11 110.357 H9 C12 H10 108.309
H9 C12 H11 108.962 H10 C12 H11 106.925

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