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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

B1B95/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3372 2.1190 0.0000   2.0338 0.6839 0.0000
C2 0.5432 -1.4934 0.0000   -1.5628 0.2880 0.0000
C3 -0.9845 -1.2799 0.0000   -1.0990 -1.1831 0.0000
N4 -1.1655 0.1695 0.0000   0.3604 -1.1213 0.0000
O5 1.0753 -0.1607 0.0000   -0.3368 1.0338 0.0000
C6 0.0000 0.6733 0.0000   0.6640 0.1117 0.0000
H7 0.9125 -2.0115 0.8881   -2.1350 0.5663 0.8881
H8 0.9125 -2.0115 -0.8881   -2.1350 0.5663 -0.8881
H9 -1.4677 -1.7150 0.8799   -1.4478 -1.7318 0.8799
H10 -1.4677 -1.7150 -0.8799   -1.4478 -1.7318 -0.8799
H11 0.9347 2.3659 0.8804   2.1781 1.3141 0.8804
H12 0.9347 2.3659 -0.8804   2.1781 1.3141 -0.8804
H13 -0.5778 2.7066 0.0000   2.7650 -0.1210 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 C6 H7 H8 H9 H10 H11 H12 H13
C1 3.6183 3.6469 2.4614 2.3963 1.4845 4.2640 4.2640 4.3279 4.3279 1.0923 1.0923 1.0874
C2 3.6183 1.5425 2.3843 1.4350 2.2338 1.0925 1.0925 2.2061 2.2061 3.9778 3.9778 4.3471
C3 3.6469 1.5425 1.4607 2.3442 2.1873 2.2187 2.2187 1.0940 1.0940 4.2131 4.2131 4.0072
N4 2.4614 2.3843 1.4607 2.2651 1.2698 3.1407 3.1407 2.1016 2.1016 3.1639 3.1639 2.6043
O5 2.3963 1.4350 2.3442 2.2651 1.3609 2.0593 2.0593 3.1075 3.1075 2.6793 2.6793 3.3098
C6 1.4845 2.2338 2.1873 1.2698 1.3609 2.9715 2.9715 2.9381 2.9381 2.1245 2.1245 2.1138
H7 4.2640 1.0925 2.2187 3.1407 2.0593 2.9715 1.7762 2.3986 2.9798 4.3775 4.7212 5.0270
H8 4.2640 1.0925 2.2187 3.1407 2.0593 2.9715 1.7762 2.9798 2.3986 4.7212 4.3775 5.0270
H9 4.3279 2.2061 1.0940 2.1016 3.1075 2.9381 2.3986 2.9798 1.7598 4.7355 5.0521 4.5953
H10 4.3279 2.2061 1.0940 2.1016 3.1075 2.9381 2.9798 2.3986 1.7598 5.0521 4.7355 4.5953
H11 1.0923 3.9778 4.2131 3.1639 2.6793 2.1245 4.3775 4.7212 4.7355 5.0521 1.7609 1.7829
H12 1.0923 3.9778 4.2131 3.1639 2.6793 2.1245 4.7212 4.3775 5.0521 4.7355 1.7609 1.7829
H13 1.0874 4.3471 4.0072 2.6043 3.3098 2.1138 5.0270 5.0270 4.5953 4.5953 1.7829 1.7829
Maximum atom distance is 5.0521Å 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 126.504 C1 C6 O5 114.671
C2 C3 N4 105.076 C2 O5 C6 106.032
C3 C2 O5 103.811 C3 N4 C6 106.257
N4 C6 O5 118.825
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 112.482 C2 C3 H10 112.482
C3 C2 H7 113.606 C3 C2 H8 113.606
N4 C3 H9 109.866 N4 C3 H10 109.866
O5 C2 H7 108.365 O5 C2 H8 108.365
C6 C1 H11 110.140 C6 C1 H12 110.140
C6 C1 H13 109.582 H7 C2 H8 108.762
H9 C3 H10 107.074 H11 C1 H12 107.421
H11 C1 H13 109.765 H12 C1 H13 109.765

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