return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

Geometry for C4H6O2 (γ–Butyrolactone) 1A C1

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

PBEPBE/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8908 0.0020 0.0025   -0.8908 -0.0127 0.0001
C2 -0.0283 1.2072 0.1655   0.0080 1.2079 0.1624
C3 -1.4070 0.6698 -0.2167   1.3964 0.6923 -0.2145
C4 -1.2736 -0.8192 0.1281   1.2865 -0.7978 0.1337
O5 0.1276 -1.1408 -0.0462   -0.1086 -1.1428 -0.0436
O6 2.0933 -0.0282 -0.0692   -2.0924 -0.0629 -0.0749
H7 0.3344 2.0423 -0.4432   -0.3668 2.0354 -0.4495
H8 0.0199 1.5221 1.2199   -0.0485 1.5247 1.2159
H9 -1.5807 0.7947 -1.2944   1.5710 0.8173 -1.2921
H10 -2.2372 1.1463 0.3186   2.2171 1.1838 0.3218
H11 -1.8486 -1.4829 -0.5285   1.8743 -1.4535 -0.5195
H12 -1.5469 -1.0290 1.1744   1.5604 -1.0003 1.1814
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5244 2.4029 2.3184 1.3751 1.2050 2.1613 2.1333 2.9016 3.3457 3.1609 2.8946
C2 1.5244 1.5283 2.3787 2.3626 2.4663 1.0953 1.1015 2.1706 2.2150 3.3213 2.8852
C3 2.4029 1.5283 1.5342 2.3795 3.5723 2.2288 2.1969 1.0987 1.0967 2.2195 2.2001
C4 2.3184 2.3787 1.5342 1.4481 3.4642 3.3317 2.8891 2.1731 2.1973 1.0965 1.1016
O5 1.3751 2.3626 2.3795 1.4481 2.2589 3.2144 2.9505 2.8674 3.3100 2.0628 2.0752
O6 1.2050 2.4663 3.5723 3.4642 2.2589 2.7424 2.8921 3.9594 4.5037 4.2268 3.9749
H7 2.1613 1.0953 2.2288 3.3317 3.2144 2.7424 1.7707 2.4390 2.8278 4.1472 3.9483
H8 2.1333 1.1015 2.1969 2.8891 2.9505 2.8921 1.7707 3.0681 2.4593 3.9469 2.9942
H9 2.9016 2.1706 1.0987 2.1731 2.8674 3.9594 2.4390 3.0681 1.7766 2.4178 3.0695
H10 3.3457 2.2150 1.0967 2.1973 3.3100 4.5037 2.8278 2.4593 1.7766 2.7895 2.4374
H11 3.1609 3.3213 2.2195 1.0965 2.0628 4.2268 4.1472 3.9469 2.4178 2.7895 1.7880
H12 2.8946 2.8852 2.2001 1.1016 2.0752 3.9749 3.9483 2.9942 3.0695 2.4374 1.7880
Maximum atom distance is 4.5037Å 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 103.842 C1 O5 C4 110.381
C2 C1 O5 109.032 C2 C1 O6 128.896
C2 C3 C4 101.923 C3 C4 O5 105.820
O5 C1 O6 122.070
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.103 C1 C2 H8 107.574
C2 C3 H9 110.362 C2 C3 H10 114.083
C3 C2 H7 115.333 C3 C2 H8 112.300
C3 C4 H11 114.032 C3 C4 H12 112.127
C4 C3 H9 110.150 C4 C3 H10 112.200
O5 C4 H11 107.517 O5 C4 H12 108.188
H7 C2 H8 107.428 H9 C3 H10 108.038
H11 C4 H12 108.867

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