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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

MP2/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 2.1788 0.0085 0.0102   -0.3486 2.1508 0.0102
C2 -1.4023 -0.7859 0.0698   -0.5455 -1.5121 0.0698
C3 -1.4497 0.7666 -0.0518   0.9938 -1.3045 -0.0518
N4 -0.0298 1.2046 0.0440   1.1932 0.1679 0.0440
O5 0.0196 -1.1057 -0.0735   -1.0940 -0.1618 -0.0735
C6 0.6713 0.1148 0.0020   0.0032 0.6810 0.0020
H7 -1.7263 -1.1465 1.0612   -0.8482 -1.8908 1.0612
H8 -1.9479 -1.3185 -0.7243   -0.9815 -2.1376 -0.7243
H9 -2.0404 1.2327 0.7542   1.5503 -1.8108 0.7542
H10 -1.8563 1.0984 -1.0238   1.3877 -1.6513 -1.0238
H11 2.5051 -0.5843 0.8816   -0.9869 2.3755 0.8816
H12 2.5159 -0.5098 -0.9037   -0.9151 2.3984 -0.9037
H13 2.6131 1.0181 0.0537   0.5762 2.7446 0.0537
Atom - Atom Distances (Å)
  C1 C2 C3 N4 O5 C6 H7 H8 H9 H10 H11 H12 H13
C1 3.6687 3.7074 2.5119 2.4312 1.5113 4.2058 4.3967 4.4557 4.3057 1.1033 1.1034 1.0999
C2 3.6687 1.5580 2.4179 1.4645 2.2618 1.1036 1.1009 2.2248 2.2254 3.9959 4.0468 4.4021
C3 3.7074 1.5580 1.4890 2.3801 2.2196 2.2306 2.2468 1.1025 1.1047 4.2821 4.2522 4.0720
N4 2.5119 2.4179 1.4890 2.3138 1.2965 3.0725 3.2612 2.1325 2.1184 3.2136 3.2121 2.6495
O5 2.4312 1.4645 2.3801 2.3138 1.3856 2.0827 2.0833 3.2244 3.0463 2.7132 2.6974 3.3546
C6 1.5113 2.2618 2.2196 1.2965 1.3856 2.9088 3.0728 3.0280 2.8998 2.1506 2.1478 2.1423
H7 4.2058 1.1036 2.2306 3.0725 2.0827 2.9088 1.8075 2.4194 3.0666 4.2723 4.7183 4.9529
H8 4.3967 1.1009 2.2468 3.2612 2.0833 3.0728 1.8075 2.9501 2.4371 4.7903 4.5401 5.1835
H9 4.4557 2.2248 1.1025 2.1325 3.2244 3.0280 2.4194 2.9501 1.7925 4.8968 5.1521 4.7108
H10 4.3057 2.2254 1.1047 2.1184 3.0463 2.8998 3.0666 2.4371 1.7925 5.0482 4.6601 4.5982
H11 1.1033 3.9959 4.2821 3.2136 2.7132 2.1506 4.2723 4.7903 4.8968 5.0482 1.7869 1.8069
H12 1.1034 4.0468 4.2522 3.2121 2.6974 2.1478 4.7183 4.5401 5.1521 4.6601 1.7869 1.8057
H13 1.0999 4.4021 4.0720 2.6495 3.3546 2.1423 4.9529 5.1835 4.7108 4.5982 1.8069 1.8057
Maximum atom distance is 5.1835Å between atoms H8 and H13.
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 126.752 C1 C6 O5 114.049
C2 C3 N4 105.014 C2 O5 C6 105.008
C3 C2 O5 103.860 C3 N4 C6 105.449
N4 C6 O5 119.195
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C2 C3 H9 112.363 C2 C3 H10 112.280
C3 C2 H7 112.756 C3 C2 H8 114.252
N4 C3 H9 109.847 N4 C3 H10 108.618
O5 C2 H7 107.551 O5 C2 H8 107.756
C6 C1 H11 109.699 C6 C1 H12 109.465
C6 C1 H13 109.241 H7 C2 H8 110.146
H9 C3 H10 108.609 H11 C1 H12 108.148
H11 C1 H13 110.195 H12 C1 H13 110.077

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