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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/SDD


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3543 2.1638 0.0000   2.0786 0.6978 0.0000
C2 0.5343 -1.5500 0.0000   -1.6158 0.2780 0.0000
C3 -1.0116 -1.3090 0.0000   -1.1292 -1.2090 0.0000
N4 -1.1780 0.1806 0.0000   0.3678 -1.1336 0.0000
O5 1.1044 -0.1718 0.0000   -0.3472 1.0624 0.0000
C6 0.0000 0.7118 0.0000   0.7025 0.1145 0.0000
H7 0.8996 -2.0591 0.8962   -2.1770 0.5566 0.8962
H8 0.8996 -2.0591 -0.8962   -2.1770 0.5566 -0.8962
H9 -1.5015 -1.7259 0.8866   -1.4618 -1.7596 0.8866
H10 -1.5015 -1.7259 -0.8866   -1.4618 -1.7596 -0.8866
H11 0.9550 2.4084 0.8841   2.2234 1.3301 0.8841
H12 0.9550 2.4084 -0.8841   2.2234 1.3301 -0.8841
H13 -0.5578 2.7638 0.0000   2.8176 -0.1059 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 C6 H7 H8 H9 H10 H11 H12 H13
C1 3.7182 3.7317 2.5062 2.4530 1.4946 4.3513 4.3513 4.4000 4.4000 1.0965 1.0965 1.0918
C2 3.7182 1.5645 2.4346 1.4915 2.3240 1.0936 1.0936 2.2275 2.2275 4.0778 4.0778 4.4499
C3 3.7317 1.5645 1.4989 2.4022 2.2598 2.2402 2.2402 1.0954 1.0954 4.2975 4.2975 4.0980
N4 2.5062 2.4346 1.4989 2.3095 1.2922 3.1837 3.1837 2.1273 2.1273 3.2086 3.2086 2.6566
O5 2.4530 1.4915 2.4022 2.3095 1.4143 2.0994 2.0994 3.1611 3.1611 2.7315 2.7315 3.3735
C6 1.4946 2.3240 2.2598 1.2922 1.4143 3.0480 3.0480 2.9971 2.9971 2.1383 2.1383 2.1265
H7 4.3513 1.0936 2.2402 3.1837 2.0994 3.0480 1.7924 2.4242 3.0092 4.4679 4.8096 5.1174
H8 4.3513 1.0936 2.2402 3.1837 2.0994 3.0480 1.7924 3.0092 2.4242 4.8096 4.4679 5.1174
H9 4.4000 2.2275 1.0954 2.1273 3.1611 2.9971 2.4242 3.0092 1.7732 4.8091 5.1247 4.6727
H10 4.4000 2.2275 1.0954 2.1273 3.1611 2.9971 3.0092 2.4242 1.7732 5.1247 4.8091 4.6727
H11 1.0965 4.0778 4.2975 3.2086 2.7315 2.1383 4.4679 4.8096 4.8091 5.1247 1.7682 1.7879
H12 1.0965 4.0778 4.2975 3.2086 2.7315 2.1383 4.8096 4.4679 5.1247 4.8091 1.7682 1.7879
H13 1.0918 4.4499 4.0980 2.6566 3.3735 2.1265 5.1174 5.1174 4.6727 4.6727 1.7879 1.7879
Maximum atom distance is 5.1247Å 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 127.984 C1 C6 O5 114.946
C2 C3 N4 105.238 C2 O5 C6 106.188
C3 C2 O5 103.610 C3 N4 C6 107.894
N4 C6 O5 117.070
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 112.541 C2 C3 H10 112.541
C3 C2 H7 113.691 C3 C2 H8 113.691
N4 C3 H9 109.180 N4 C3 H10 109.180
O5 C2 H7 107.609 O5 C2 H8 107.609
C6 C1 H11 110.282 C6 C1 H12 110.282
C6 C1 H13 109.624 H7 C2 H8 110.079
H9 C3 H10 108.069 H11 C1 H12 107.468
H11 C1 H13 109.576 H12 C1 H13 109.576

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