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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=FULL/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8781 -0.0017 0.0062   -0.8779 -0.0158 0.0037
C2 -0.0349 1.1929 0.1924   0.0151 1.1938 0.1897
C3 -1.3842 0.6599 -0.2551   1.3741 0.6814 -0.2528
C4 -1.2562 -0.8033 0.1468   1.2685 -0.7827 0.1523
O5 0.1220 -1.1304 -0.0504   -0.1037 -1.1323 -0.0480
O6 2.0715 -0.0232 -0.0807   -2.0707 -0.0567 -0.0865
H7 0.3452 2.0459 -0.3616   -0.3771 2.0392 -0.3675
H8 -0.0359 1.4463 1.2544   0.0090 1.4497 1.2510
H9 -1.4830 0.7391 -1.3368   1.4748 0.7597 -1.3344
H10 -2.2367 1.1473 0.2113   2.2173 1.1836 0.2149
H11 -1.8472 -1.4847 -0.4599   1.8722 -1.4559 -0.4511
H12 -1.5079 -0.9524 1.1991   1.5195 -0.9252 1.2057
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5150 2.3714 2.2841 1.3597 1.1968 2.1475 2.1190 2.8155 3.3262 3.1375 2.8319
C2 1.5150 1.5182 2.3406 2.3412 2.4475 1.0859 1.0918 2.1545 2.2024 3.2985 2.7903
C3 2.3714 1.5182 1.5228 2.3485 3.5269 2.2189 2.1714 1.0891 1.0872 2.2035 2.1747
C4 2.2841 2.3406 1.5228 1.4301 3.4255 3.3077 2.7887 2.1522 2.1841 1.0871 1.0922
O5 1.3597 2.3412 2.3485 1.4301 2.2422 3.1993 2.8925 2.7796 3.2893 2.0423 2.0614
O6 1.1968 2.4475 3.5269 3.4255 2.2422 2.7093 2.8954 3.8463 4.4739 4.1996 3.9133
H7 2.1475 1.0859 2.2189 3.3077 3.1993 2.7093 1.7653 2.4497 2.7932 4.1571 3.8549
H8 2.1190 1.0918 2.1714 2.7887 2.8925 2.8954 1.7653 3.0510 2.4537 3.8485 2.8149
H9 2.8155 2.1545 1.0891 2.1522 2.7796 3.8463 2.4497 3.0510 1.7696 2.4181 3.0484
H10 3.3262 2.2024 1.0872 2.1841 3.2893 4.4739 2.7932 2.4537 1.7696 2.7440 2.4322
H11 3.1375 3.2985 2.2035 1.0871 2.0423 4.1996 4.1571 3.8485 2.4181 2.7440 1.7751
H12 2.8319 2.7903 2.1747 1.0922 2.0614 3.9133 3.8549 2.8149 3.0484 2.4322 1.7751
Maximum atom distance is 4.4739Å 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 102.854 C1 O5 C4 109.894
C2 C1 O5 108.941 C2 C1 O6 128.609
C2 C3 C4 100.652 C3 C4 O5 105.328
O5 C1 O6 122.450
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.228 C1 C2 H8 107.648
C2 C3 H9 110.358 C2 C3 H10 114.394
C3 C2 H7 115.880 C3 C2 H8 111.555
C3 C4 H11 114.158 C3 C4 H12 111.475
C4 C3 H9 109.859 C4 C3 H10 112.548
O5 C4 H11 107.677 O5 C4 H12 108.889
H7 C2 H8 108.320 H9 C3 H10 108.805
H11 C4 H12 109.079

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