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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/CEP-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8935 -0.0010 0.0030   -0.8934 -0.0151 0.0008
C2 -0.0338 1.2221 0.1721   0.0139 1.2229 0.1689
C3 -1.4223 0.6723 -0.2251   1.4120 0.6942 -0.2232
C4 -1.2760 -0.8315 0.1336   1.2887 -0.8108 0.1390
O5 0.1335 -1.1465 -0.0490   -0.1151 -1.1486 -0.0463
O6 2.1076 -0.0228 -0.0710   -2.1068 -0.0565 -0.0763
H7 0.3341 2.0560 -0.4415   -0.3656 2.0493 -0.4477
H8 0.0065 1.5304 1.2313   -0.0340 1.5333 1.2272
H9 -1.5853 0.7899 -1.3088   1.5760 0.8116 -1.3068
H10 -2.2608 1.1457 0.3085   2.2415 1.1823 0.3113
H11 -1.8509 -1.5051 -0.5190   1.8759 -1.4769 -0.5103
H12 -1.5408 -1.0336 1.1870   1.5540 -1.0059 1.1937
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5441 2.4224 2.3267 1.3758 1.2166 2.1775 2.1541 2.9139 3.3702 3.1728 2.8973
C2 1.5441 1.5453 2.4004 2.3848 2.4889 1.0987 1.1039 2.1880 2.2326 3.3492 2.8965
C3 2.4224 1.5453 1.5529 2.3999 3.6010 2.2464 2.2133 1.1023 1.1009 2.2386 2.2177
C4 2.3267 2.4004 1.5529 1.4558 3.4850 3.3558 2.9032 2.1921 2.2158 1.1000 1.1048
O5 1.3758 2.3848 2.3999 1.4558 2.2717 3.2327 2.9700 2.8795 3.3339 2.0705 2.0842
O6 1.2166 2.4889 3.6010 3.4850 2.2717 2.7576 2.9194 3.9788 4.5380 4.2506 3.9894
H7 2.1775 1.0987 2.2464 3.3558 3.2327 2.7576 1.7837 2.4575 2.8504 4.1788 3.9640
H8 2.1541 1.1039 2.2133 2.9032 2.9700 2.9194 1.7837 3.0878 2.4780 3.9658 2.9950
H9 2.9139 2.1880 1.1023 2.1921 2.8795 3.9788 2.4575 3.0878 1.7885 2.4417 3.0914
H10 3.3702 2.2326 1.1009 2.2158 3.3339 4.5380 2.8504 2.4780 1.7885 2.8071 2.4575
H11 3.1728 3.3492 2.2386 1.1000 2.0705 4.2506 4.1788 3.9658 2.4417 2.8071 1.7970
H12 2.8973 2.8965 2.2177 1.1048 2.0842 3.9894 3.9640 2.9950 3.0914 2.4575 1.7970
Maximum atom distance is 4.5380Å 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 103.276 C1 O5 C4 110.485
C2 C1 O5 109.387 C2 C1 O6 128.331
C2 C3 C4 101.571 C3 C4 O5 105.769
O5 C1 O6 122.280
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.815 C1 C2 H8 107.716
C2 C3 H9 110.341 C2 C3 H10 114.008
C3 C2 H7 115.303 C3 C2 H8 112.256
C3 C4 H11 114.003 C3 C4 H12 112.007
C4 C3 H9 110.142 C4 C3 H10 112.099
O5 C4 H11 107.401 O5 C4 H12 108.183
H7 C2 H8 108.157 H9 C3 H10 108.541
H11 C4 H12 109.173

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