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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

B97D3/6-31+G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8922 0.0002 0.0034   -0.8921 -0.0144 0.0008
C2 -0.0283 1.2107 0.1702   0.0080 1.2114 0.1674
C3 -1.4101 0.6721 -0.2230   1.3996 0.6945 -0.2205
C4 -1.2804 -0.8206 0.1312   1.2932 -0.7993 0.1368
O5 0.1273 -1.1437 -0.0473   -0.1085 -1.1457 -0.0450
O6 2.1007 -0.0276 -0.0710   -2.0998 -0.0620 -0.0770
H7 0.3353 2.0479 -0.4341   -0.3674 2.0412 -0.4398
H8 0.0114 1.5174 1.2266   -0.0397 1.5198 1.2230
H9 -1.5728 0.7913 -1.3027   1.5635 0.8139 -1.3000
H10 -2.2425 1.1519 0.3052   2.2225 1.1890 0.3090
H11 -1.8528 -1.4898 -0.5200   1.8783 -1.4605 -0.5112
H12 -1.5435 -1.0222 1.1805   1.5565 -0.9942 1.1874
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5299 2.4090 2.3260 1.3770 1.2111 2.1668 2.1388 2.8996 3.3532 3.1668 2.8920
C2 1.5299 1.5343 2.3866 2.3696 2.4747 1.0947 1.1007 2.1750 2.2192 3.3313 2.8814
C3 2.4090 1.5343 1.5396 2.3857 3.5831 2.2325 2.1992 1.0984 1.0964 2.2266 2.2042
C4 2.3260 2.3866 1.5396 1.4553 3.4788 3.3405 2.8871 2.1771 2.2015 1.0952 1.1004
O5 1.3770 2.3696 2.3857 1.4553 2.2673 3.2217 2.9526 2.8654 3.3181 2.0649 2.0769
O6 1.2111 2.4747 3.5831 3.4788 2.2673 2.7489 2.9045 3.9601 4.5163 4.2391 3.9794
H7 2.1668 1.0947 2.2325 3.3405 3.2217 2.7489 1.7732 2.4443 2.8275 4.1606 3.9450
H8 2.1388 1.1007 2.1992 2.8871 2.9526 2.9045 1.7732 3.0715 2.4622 3.9457 2.9782
H9 2.8996 2.1750 1.0984 2.1771 2.8654 3.9601 2.4443 3.0715 1.7788 2.4278 3.0751
H10 3.3532 2.2192 1.0964 2.2015 3.3181 4.5163 2.8275 2.4622 1.7788 2.7949 2.4457
H11 3.1668 3.3313 2.2266 1.0952 2.0649 4.2391 4.1606 3.9457 2.4278 2.7949 1.7906
H12 2.8920 2.8814 2.2042 1.1004 2.0769 3.9794 3.9450 2.9782 3.0751 2.4457 1.7906
Maximum atom distance is 4.5163Å 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 103.660 C1 O5 C4 110.391
C2 C1 O5 109.091 C2 C1 O6 128.696
C2 C3 C4 101.861 C3 C4 O5 105.577
O5 C1 O6 122.211
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.190 C1 C2 H8 107.666
C2 C3 H9 110.314 C2 C3 H10 113.999
C3 C2 H7 115.225 C3 C2 H8 112.097
C3 C4 H11 114.303 C3 C4 H12 112.137
C4 C3 H9 110.109 C4 C3 H10 112.173
O5 C4 H11 107.276 O5 C4 H12 107.910
H7 C2 H8 107.741 H9 C3 H10 108.279
H11 C4 H12 109.277

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