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Geometry for C4H7NO (Oxazole, 4,5-dihydro-2-methyl-) 1A' C1

1910171554
InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3 INChIKey=GUXJXWKCUUWCLX-UHFFFAOYSA-N

B3LYP/LANL2DZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3550 2.1635 0.0000   2.0673 0.7300 0.0000
C2 0.5337 -1.5501 0.0000   -1.6198 0.2527 0.0000
C3 -1.0118 -1.3085 0.0000   -1.1101 -1.2262 0.0000
N4 -1.1779 0.1810 0.0000   0.3853 -1.1277 0.0000
O5 1.1044 -0.1721 0.0000   -0.3637 1.0569 0.0000
C6 0.0000 0.7117 0.0000   0.7006 0.1252 0.0000
H7 0.8988 -2.0593 0.8962   -2.1853 0.5225 0.8962
H8 0.8988 -2.0593 -0.8962   -2.1853 0.5225 -0.8962
H9 -1.5020 -1.7252 0.8866   -1.4341 -1.7820 0.8866
H10 -1.5020 -1.7252 -0.8866   -1.4341 -1.7820 -0.8866
H11 0.9559 2.4076 0.8841   2.2019 1.3645 0.8841
H12 0.9559 2.4076 -0.8841   2.2019 1.3645 -0.8841
H13 -0.5568 2.7640 0.0000   2.8189 -0.0619 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 C6 H7 H8 H9 H10 H11 H12 H13
C1 3.7178 3.7313 2.5060 2.4528 1.4945 4.3510 4.3510 4.3995 4.3995 1.0965 1.0965 1.0918
C2 3.7178 1.5643 2.4343 1.4915 2.3239 1.0935 1.0935 2.2273 2.2273 4.0772 4.0772 4.4498
C3 3.7313 1.5643 1.4987 2.4021 2.2594 2.2400 2.2400 1.0954 1.0954 4.2969 4.2969 4.0979
N4 2.5060 2.4343 1.4987 2.3094 1.2919 3.1835 3.1835 2.1271 2.1271 3.2082 3.2082 2.6567
O5 2.4528 1.4915 2.4021 2.3094 1.4145 2.0993 2.0993 3.1609 3.1609 2.7311 2.7311 3.3735
C6 1.4945 2.3239 2.2594 1.2919 1.4145 3.0479 3.0479 2.9967 2.9967 2.1381 2.1381 2.1265
H7 4.3510 1.0935 2.2400 3.1835 2.0993 3.0479 1.7925 2.4239 3.0090 4.4673 4.8090 5.1173
H8 4.3510 1.0935 2.2400 3.1835 2.0993 3.0479 1.7925 3.0090 2.4239 4.8090 4.4673 5.1173
H9 4.3995 2.2273 1.0954 2.1271 3.1609 2.9967 2.4239 3.0090 1.7732 4.8084 5.1241 4.6725
H10 4.3995 2.2273 1.0954 2.1271 3.1609 2.9967 3.0090 2.4239 1.7732 5.1241 4.8084 4.6725
H11 1.0965 4.0772 4.2969 3.2082 2.7311 2.1381 4.4673 4.8090 4.8084 5.1241 1.7682 1.7880
H12 1.0965 4.0772 4.2969 3.2082 2.7311 2.1381 4.8090 4.4673 5.1241 4.8084 1.7682 1.7880
H13 1.0918 4.4498 4.0979 2.6567 3.3735 2.1265 5.1173 5.1173 4.6725 4.6725 1.7880 1.7880
Maximum atom distance is 5.1241Å between atoms H9 and H12.
picture of Oxazole, 4,5-dihydro-2-methyl-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C6 N4 127.998 C1 C6 O5 114.928
C2 C3 N4 105.244 C2 O5 C6 106.173
C3 C2 O5 103.612 C3 N4 C6 107.897
N4 C6 O5 117.074
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 112.540 C2 C3 H10 112.540
C3 C2 H7 113.687 C3 C2 H8 113.687
N4 C3 H9 109.176 N4 C3 H10 109.176
O5 C2 H7 107.609 O5 C2 H8 107.609
C6 C1 H11 110.271 C6 C1 H12 110.271
C6 C1 H13 109.630 H7 C2 H8 110.085
H9 C3 H10 108.072 H11 C1 H12 107.473
H11 C1 H13 109.582 H12 C1 H13 109.582

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