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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

PBEPBE/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3346 2.1354 0.0000   2.0508 0.6828 0.0000
C2 0.5481 -1.5085 0.0000   -1.5784 0.2913 0.0000
C3 -0.9917 -1.2909 0.0000   -1.1093 -1.1914 0.0000
N4 -1.1796 0.1704 0.0000   0.3630 -1.1352 0.0000
O5 1.0930 -0.1591 0.0000   -0.3375 1.0517 0.0000
C6 0.0000 0.6799 0.0000   0.6706 0.1124 0.0000
H7 0.9229 -2.0299 0.8965   -2.1545 0.5748 0.8965
H8 0.9229 -2.0299 -0.8965   -2.1545 0.5748 -0.8965
H9 -1.4798 -1.7308 0.8876   -1.4625 -1.7455 0.8876
H10 -1.4798 -1.7308 -0.8876   -1.4625 -1.7455 -0.8876
H11 0.9361 2.3912 0.8873   2.2036 1.3183 0.8873
H12 0.9361 2.3912 -0.8873   2.2036 1.3183 -0.8873
H13 -0.5911 2.7239 0.0000   2.7841 -0.1329 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 C6 H7 H8 H9 H10 H11 H12 H13
C1 3.6502 3.6741 2.4807 2.4166 1.4935 4.3011 4.3011 4.3621 4.3621 1.1021 1.1021 1.0969
C2 3.6502 1.5551 2.4091 1.4553 2.2560 1.1027 1.1027 2.2248 2.2248 4.0182 4.0182 4.3831
C3 3.6741 1.5551 1.4733 2.3722 2.2063 2.2396 2.2396 1.1044 1.1044 4.2499 4.2499 4.0347
N4 2.4807 2.4091 1.4733 2.2964 1.2849 3.1726 3.1726 2.1196 2.1196 3.1930 3.1930 2.6205
O5 2.4166 1.4553 2.3722 2.2964 1.3779 2.0815 2.0815 3.1429 3.1429 2.7048 2.7048 3.3388
C6 1.4935 2.2560 2.2063 1.2849 1.3779 2.9998 2.9998 2.9647 2.9647 2.1429 2.1429 2.1277
H7 4.3011 1.1027 2.2396 3.1726 2.0815 2.9998 1.7929 2.4213 3.0076 4.4211 4.7674 5.0690
H8 4.3011 1.1027 2.2396 3.1726 2.0815 2.9998 1.7929 3.0076 2.4213 4.7674 4.4211 5.0690
H9 4.3621 2.2248 1.1044 2.1196 3.1429 2.9647 2.4213 3.0076 1.7752 4.7778 5.0969 4.6284
H10 4.3621 2.2248 1.1044 2.1196 3.1429 2.9647 3.0076 2.4213 1.7752 5.0969 4.7778 4.6284
H11 1.1021 4.0182 4.2499 3.1930 2.7048 2.1429 4.4211 4.7674 4.7778 5.0969 1.7746 1.7973
H12 1.1021 4.0182 4.2499 3.1930 2.7048 2.1429 4.7674 4.4211 5.0969 4.7778 1.7746 1.7973
H13 1.0969 4.3831 4.0347 2.6205 3.3388 2.1277 5.0690 5.0690 4.6284 4.6284 1.7973 1.7973
Maximum atom distance is 5.0969Å 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 126.308 C1 C6 O5 114.564
C2 C3 N4 105.371 C2 O5 C6 105.520
C3 C2 O5 103.945 C3 N4 C6 106.037
N4 C6 O5 119.128
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 112.451 C2 C3 H10 112.451
C3 C2 H7 113.749 C3 C2 H8 113.749
N4 C3 H9 109.800 N4 C3 H10 109.800
O5 C2 H7 108.128 O5 C2 H8 108.128
C6 C1 H11 110.393 C6 C1 H12 110.393
C6 C1 H13 109.501 H7 C2 H8 108.772
H9 C3 H10 106.973 H11 C1 H12 107.247
H11 C1 H13 109.638 H12 C1 H13 109.638

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