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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/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.3369 2.1358 0.0000   2.0561 0.6691 0.0000
C2 0.5451 -1.5103 0.0000   -1.5773 0.3003 0.0000
C3 -0.9913 -1.2924 0.0000   -1.1201 -1.1825 0.0000
N4 -1.1669 0.1694 0.0000   0.3511 -1.1256 0.0000
O5 1.0817 -0.1611 0.0000   -0.3295 1.0428 0.0000
C6 0.0000 0.6830 0.0000   0.6744 0.1076 0.0000
H7 0.9183 -2.0218 0.8915   -2.1412 0.5883 0.8915
H8 0.9183 -2.0218 -0.8915   -2.1412 0.5883 -0.8915
H9 -1.4768 -1.7224 0.8829   -1.4682 -1.7297 0.8829
H10 -1.4768 -1.7224 -0.8829   -1.4682 -1.7297 -0.8829
H11 0.9343 2.3857 0.8829   2.2087 1.2984 0.8829
H12 0.9343 2.3857 -0.8829   2.2087 1.2984 -0.8829
H13 -0.5809 2.7238 0.0000   2.7813 -0.1446 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 C6 H7 H8 H9 H10 H11 H12 H13
C1 3.6521 3.6765 2.4755 2.4147 1.4914 4.2917 4.2917 4.3537 4.3537 1.0949 1.0949 1.0900
C2 3.6521 1.5517 2.3984 1.4520 2.2600 1.0935 1.0935 2.2163 2.2163 4.0137 4.0137 4.3813
C3 3.6765 1.5517 1.4724 2.3616 2.2102 2.2301 2.2301 1.0954 1.0954 4.2445 4.2445 4.0372
N4 2.4755 2.3984 1.4724 2.2728 1.2749 3.1534 3.1534 2.1106 2.1106 3.1790 3.1790 2.6207
O5 2.4147 1.4520 2.3616 2.2728 1.3721 2.0697 2.0697 3.1246 3.1246 2.6995 2.6995 3.3298
C6 1.4914 2.2600 2.2102 1.2749 1.3721 2.9923 2.9923 2.9574 2.9574 2.1335 2.1335 2.1219
H7 4.2917 1.0935 2.2301 3.1534 2.0697 2.9923 1.7831 2.4137 2.9957 4.4075 4.7513 5.0560
H8 4.2917 1.0935 2.2301 3.1534 2.0697 2.9923 1.7831 2.9957 2.4137 4.7513 4.4075 5.0560
H9 4.3537 2.2163 1.0954 2.1106 3.1246 2.9574 2.4137 2.9957 1.7658 4.7634 5.0801 4.6207
H10 4.3537 2.2163 1.0954 2.1106 3.1246 2.9574 2.9957 2.4137 1.7658 5.0801 4.7634 4.6207
H11 1.0949 4.0137 4.2445 3.1790 2.6995 2.1335 4.4075 4.7513 4.7634 5.0801 1.7658 1.7860
H12 1.0949 4.0137 4.2445 3.1790 2.6995 2.1335 4.7513 4.4075 5.0801 4.7634 1.7658 1.7860
H13 1.0900 4.3813 4.0372 2.6207 3.3298 2.1219 5.0560 5.0560 4.6207 4.6207 1.7860 1.7860
Maximum atom distance is 5.0801Å 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 126.809 C1 C6 O5 114.910
C2 C3 N4 104.920 C2 O5 C6 106.275
C3 C2 O5 103.619 C3 N4 C6 106.907
N4 C6 O5 118.280
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 112.560 C2 C3 H10 112.560
C3 C2 H7 113.804 C3 C2 H8 113.804
N4 C3 H9 109.685 N4 C3 H10 109.685
O5 C2 H7 107.967 O5 C2 H8 107.967
C6 C1 H11 110.218 C6 C1 H12 110.218
C6 C1 H13 109.591 H7 C2 H8 109.237
H9 C3 H10 107.406 H11 C1 H12 107.483
H11 C1 H13 109.651 H12 C1 H13 109.651

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