return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

MP2/CEP-121G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3849 2.1892 0.0000   0.3825 -2.1895 0.0175
C2 0.5007 -1.5839 0.0000   0.5024 1.5832 -0.0125
C3 -1.0575 -1.3133 0.0000   -1.0560 1.3144 -0.0106
N4 -1.2137 0.2127 0.0000   -1.2139 -0.2114 0.0016
O5 1.1161 -0.1933 0.0000   1.1163 0.1920 -0.0014
C6 0.0000 0.7245 0.0000   -0.0008 -0.7244 0.0058
H7 0.8591 -2.0922 0.9053   0.8613 2.0984 0.8888
H8 0.8591 -2.0922 -0.9053   0.8615 2.0840 -0.9219
H9 -1.5527 -1.7122 0.8976   -1.5509 1.7210 0.8837
H10 -1.5527 -1.7122 -0.8976   -1.5507 1.7067 -0.9113
H11 0.9880 2.4212 0.8915   0.9852 -2.4151 0.9108
H12 0.9880 2.4212 -0.8915   0.9854 -2.4293 -0.8721
H13 -0.5292 2.7969 0.0000   -0.5323 -2.7962 0.0222
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 C6 H7 H8 H9 H10 H11 H12 H13
C1 3.7748 3.7878 2.5420 2.4921 1.5144 4.4017 4.4017 4.4475 4.4475 1.1010 1.1010 1.0976
C2 3.7748 1.5815 2.4832 1.5207 2.3620 1.0984 1.0984 2.2446 2.2446 4.1319 4.1319 4.5001
C3 3.7878 1.5815 1.5340 2.4452 2.2958 2.2582 2.2582 1.1000 1.1000 4.3503 4.3503 4.1440
N4 2.5420 2.4832 1.5340 2.3649 1.3172 3.2293 3.2293 2.1508 2.1508 3.2433 3.2433 2.6733
O5 2.4921 1.5207 2.4452 2.3649 1.4450 2.1194 2.1194 3.1993 3.1993 2.7652 2.7652 3.4129
C6 1.5144 2.3620 2.2958 1.3172 1.4450 3.0808 3.0808 3.0255 3.0255 2.1563 2.1563 2.1389
H7 4.4017 1.0984 2.2582 3.2293 2.1194 3.0808 1.8107 2.4416 3.0351 4.5152 4.8596 5.1624
H8 4.4017 1.0984 2.2582 3.2293 2.1194 3.0808 1.8107 3.0351 2.4416 4.8596 4.5152 5.1624
H9 4.4475 2.2446 1.1000 2.1508 3.1993 3.0255 2.4416 3.0351 1.7951 4.8518 5.1711 4.7101
H10 4.4475 2.2446 1.1000 2.1508 3.1993 3.0255 3.0351 2.4416 1.7951 5.1711 4.8518 4.7101
H11 1.1010 4.1319 4.3503 3.2433 2.7652 2.1563 4.5152 4.8596 4.8518 5.1711 1.7829 1.7993
H12 1.1010 4.1319 4.3503 3.2433 2.7652 2.1563 4.8596 4.5152 5.1711 4.8518 1.7829 1.7993
H13 1.0976 4.5001 4.1440 2.6733 3.4129 2.1389 5.1624 5.1624 4.7101 4.7101 1.7993 1.7993
Maximum atom distance is 5.1711Å 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 127.586 C1 C6 O5 114.706
C2 C3 N4 105.693 C2 O5 C6 105.556
C3 C2 O5 104.024 C3 N4 C6 107.020
N4 C6 O5 117.708
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 112.429 C2 C3 H10 112.429
C3 C2 H7 113.620 C3 C2 H8 113.620
N4 C3 H9 108.354 N4 C3 H10 108.354
O5 C2 H7 106.927 O5 C2 H8 106.927
C6 C1 H11 110.060 C6 C1 H12 110.060
C6 C1 H13 108.896 H7 C2 H8 111.017
H9 C3 H10 109.370 H11 C1 H12 108.127
H11 C1 H13 109.845 H12 C1 H13 109.845

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