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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

MP2/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8887 -0.0002 0.0059   -0.8886 -0.0139 0.0038
C2 -0.0381 1.2162 0.1850   0.0189 1.2171 0.1821
C3 -1.4127 0.6704 -0.2455   1.4028 0.6915 -0.2438
C4 -1.2788 -0.8205 0.1451   1.2909 -0.8003 0.1502
O5 0.1285 -1.1516 -0.0534   -0.1106 -1.1536 -0.0509
O6 2.1109 -0.0204 -0.0752   -2.1101 -0.0532 -0.0803
H7 0.3415 2.0604 -0.4095   -0.3723 2.0539 -0.4154
H8 -0.0215 1.4985 1.2527   -0.0048 1.5017 1.2491
H9 -1.5393 0.7659 -1.3371   1.5305 0.7863 -1.3352
H10 -2.2640 1.1553 0.2600   2.2453 1.1908 0.2626
H11 -1.8605 -1.5073 -0.4883   1.8847 -1.4796 -0.4801
H12 -1.5262 -0.9914 1.2085   1.5383 -0.9648 1.2147
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5397 2.4102 2.3217 1.3810 1.2250 2.1721 2.1515 2.8785 3.3674 3.1739 2.8741
C2 1.5397 1.5404 2.3852 2.3856 2.4930 1.1001 1.1046 2.1847 2.2280 3.3455 2.8523
C3 2.4102 1.5404 1.5470 2.3941 3.5947 2.2442 2.2059 1.1030 1.1025 2.2365 2.2110
C4 2.3217 2.3852 1.5470 1.4593 3.4897 3.3515 2.8611 2.1866 2.2109 1.1006 1.1052
O5 1.3810 2.3856 2.3941 1.4593 2.2825 3.2387 2.9584 2.8471 3.3383 2.0668 2.0871
O6 1.2250 2.4930 3.5947 3.4897 2.2825 2.7518 2.9355 3.9413 4.5425 4.2607 3.9773
H7 2.1721 1.1001 2.2442 3.3515 3.2387 2.7518 1.7917 2.4645 2.8383 4.1933 3.9268
H8 2.1515 1.1046 2.2059 2.8611 2.9584 2.9355 1.7917 3.0899 2.4763 3.9304 2.9096
H9 2.8785 2.1847 1.1030 2.1866 2.8471 3.9413 2.4645 3.0899 1.7965 2.4477 3.0933
H10 3.3674 2.2280 1.1025 2.2109 3.3383 4.5425 2.8383 2.4763 1.7965 2.7951 2.4602
H11 3.1739 3.3455 2.2365 1.1006 2.0668 4.2607 4.1933 3.9304 2.4477 2.7951 1.8048
H12 2.8741 2.8523 2.2110 1.1052 2.0871 3.9773 3.9268 2.9096 3.0933 2.4602 1.8048
Maximum atom distance is 4.5425Å 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 102.985 C1 O5 C4 109.622
C2 C1 O5 109.413 C2 C1 O6 128.407
C2 C3 C4 101.167 C3 C4 O5 105.534
O5 C1 O6 122.180
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.618 C1 C2 H8 107.775
C2 C3 H9 110.383 C2 C3 H10 113.894
C3 C2 H7 115.395 C3 C2 H8 111.973
C3 C4 H11 114.227 C3 C4 H12 111.875
C4 C3 H9 110.075 C4 C3 H10 112.025
O5 C4 H11 106.849 O5 C4 H12 108.162
H7 C2 H8 108.724 H9 C3 H10 109.090
H11 C4 H12 109.814

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