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Geometry for C4H6O2 (γ–Butyrolactone) 1A C1

1910171554
InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2 INChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N

B3LYP/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8895 -0.0016 0.0033   0.8894 0.0105 0.0057
C2 -0.0268 1.2094 0.1691   -0.0437 1.2093 0.1667
C3 -1.4065 0.6692 -0.2194   -1.4149 0.6497 -0.2243
C4 -1.2695 -0.8227 0.1275   -1.2585 -0.8396 0.1258
O5 0.1272 -1.1350 -0.0434   0.1427 -1.1333 -0.0409
O6 2.0891 -0.0289 -0.0720   2.0894 -0.0007 -0.0665
H7 0.3341 2.0426 -0.4375   0.3076 2.0461 -0.4405
H8 0.0131 1.5232 1.2202   -0.0108 1.5256 1.2174
H9 -1.5750 0.7921 -1.2947   -1.5821 0.7682 -1.3003
H10 -2.2369 1.1440 0.3101   -2.2530 1.1142 0.3021
H11 -1.8394 -1.4860 -0.5269   -1.8177 -1.5118 -0.5289
H12 -1.5462 -1.0306 1.1687   -1.5351 -1.0493 1.1666
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5276 2.4024 2.3132 1.3667 1.2022 2.1636 2.1387 2.8963 3.3438 3.1515 2.8895
C2 1.5276 1.5318 2.3823 2.3591 2.4635 1.0919 1.0977 2.1711 2.2155 3.3219 2.8854
C3 2.4024 1.5318 1.5378 2.3746 3.5677 2.2279 2.1948 1.0953 1.0933 2.2196 2.1990
C4 2.3132 2.3823 1.5378 1.4414 3.4568 3.3318 2.8883 2.1734 2.1994 1.0923 1.0971
O5 1.3667 2.3591 2.3746 1.4414 2.2523 3.2086 2.9455 2.8595 3.3027 2.0554 2.0689
O6 1.2022 2.4635 3.5677 3.4568 2.2523 2.7394 2.8963 3.9489 4.4984 4.2146 3.9696
H7 2.1636 1.0919 2.2279 3.3318 3.2086 2.7394 1.7666 2.4378 2.8242 4.1453 3.9446
H8 2.1387 1.0977 2.1948 2.8883 2.9455 2.8963 1.7666 3.0629 2.4565 3.9420 2.9927
H9 2.8963 2.1711 1.0953 2.1734 2.8595 3.9489 2.4378 3.0629 1.7713 2.4185 3.0645
H10 3.3438 2.2155 1.0933 2.1994 3.3027 4.4984 2.8242 2.4565 1.7713 2.7885 2.4379
H11 3.1515 3.3219 2.2196 1.0923 2.0554 4.2146 4.1453 3.9420 2.4185 2.7885 1.7800
H12 2.8895 2.8854 2.1990 1.0971 2.0689 3.9696 3.9446 2.9927 3.0645 2.4379 1.7800
Maximum atom distance is 4.4984Å between atoms O6 and H10.
picture of γ–Butyrolactone
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 103.485 C1 O5 C4 110.899
C2 C1 O5 109.062 C2 C1 O6 128.560
C2 C3 C4 101.809 C3 C4 O5 105.653
O5 C1 O6 122.376
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.261 C1 C2 H8 107.981
C2 C3 H9 110.358 C2 C3 H10 114.086
C3 C2 H7 115.210 C3 C2 H8 112.110
C3 C4 H11 114.043 C3 C4 H12 112.051
C4 C3 H9 110.121 C4 C3 H10 112.320
O5 C4 H11 107.640 O5 C4 H12 108.413
H7 C2 H8 107.568 H9 C3 H10 108.057
H11 C4 H12 108.778

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