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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

BLYP/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3424 2.1478 0.0000   2.0604 0.6965 0.0000
C2 0.5458 -1.5236 0.0000   -1.5934 0.2835 0.0000
C3 -1.0018 -1.2979 0.0000   -1.1122 -1.2046 0.0000
N4 -1.1823 0.1774 0.0000   0.3724 -1.1360 0.0000
O5 1.0989 -0.1630 0.0000   -0.3444 1.0562 0.0000
C6 0.0000 0.6855 0.0000   0.6759 0.1146 0.0000
H7 0.9192 -2.0432 0.8965   -2.1681 0.5649 0.8965
H8 0.9192 -2.0432 -0.8965   -2.1681 0.5649 -0.8965
H9 -1.4908 -1.7331 0.8880   -1.4596 -1.7595 0.8880
H10 -1.4908 -1.7331 -0.8880   -1.4596 -1.7595 -0.8880
H11 0.9446 2.4014 0.8872   2.2097 1.3326 0.8872
H12 0.9446 2.4014 -0.8872   2.2097 1.3326 -0.8872
H13 -0.5796 2.7412 0.0000   2.7995 -0.1134 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 C6 H7 H8 H9 H10 H11 H12 H13
C1 3.6770 3.6986 2.4915 2.4315 1.5019 4.3245 4.3245 4.3830 4.3830 1.1018 1.1018 1.0964
C2 3.6770 1.5640 2.4248 1.4686 2.2755 1.1014 1.1014 2.2316 2.2316 4.0436 4.0436 4.4107
C3 3.6986 1.5640 1.4862 2.3876 2.2220 2.2471 2.2471 1.1032 1.1032 4.2731 4.2731 4.0610
N4 2.4915 2.4248 1.4862 2.3064 1.2869 3.1860 3.1860 2.1292 2.1292 3.2026 3.2026 2.6337
O5 2.4315 1.4686 2.3876 2.3064 1.3884 2.0907 2.0907 3.1559 3.1559 2.7179 2.7179 3.3544
C6 1.5019 2.2755 2.2220 1.2869 1.3884 3.0157 3.0157 2.9767 2.9767 2.1502 2.1502 2.1358
H7 4.3245 1.1014 2.2471 3.1860 2.0907 3.0157 1.7929 2.4299 3.0147 4.4446 4.7891 5.0931
H8 4.3245 1.1014 2.2471 3.1860 2.0907 3.0157 1.7929 3.0147 2.4299 4.7891 4.4446 5.0931
H9 4.3830 2.2316 1.1032 2.1292 3.1559 2.9767 2.4299 3.0147 1.7759 4.7984 5.1162 4.6516
H10 4.3830 2.2316 1.1032 2.1292 3.1559 2.9767 3.0147 2.4299 1.7759 5.1162 4.7984 4.6516
H11 1.1018 4.0436 4.2731 3.2026 2.7179 2.1502 4.4446 4.7891 4.7984 5.1162 1.7744 1.7960
H12 1.1018 4.0436 4.2731 3.2026 2.7179 2.1502 4.7891 4.4446 5.1162 4.7984 1.7744 1.7960
H13 1.0964 4.4107 4.0610 2.6337 3.3544 2.1358 5.0931 5.0931 4.6516 4.6516 1.7960 1.7960
Maximum atom distance is 5.1162Å 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 126.437 C1 C6 O5 114.496
C2 C3 N4 105.272 C2 O5 C6 105.553
C3 C2 O5 103.825 C3 N4 C6 106.283
N4 C6 O5 119.067
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 112.440 C2 C3 H10 112.440
C3 C2 H7 113.801 C3 C2 H8 113.801
N4 C3 H9 109.740 N4 C3 H10 109.740
O5 C2 H7 108.022 O5 C2 H8 108.022
C6 C1 H11 110.404 C6 C1 H12 110.404
C6 C1 H13 109.582 H7 C2 H8 108.963
H9 C3 H10 107.203 H11 C1 H12 107.264
H11 C1 H13 109.577 H12 C1 H13 109.577

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