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

CCSD=FULL/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8774 -0.0045 0.0040   -0.8772 -0.0191 0.0014
C2 -0.0259 1.1940 0.1813   0.0055 1.1947 0.1783
C3 -1.3853 0.6624 -0.2384   1.3748 0.6849 -0.2360
C4 -1.2577 -0.8063 0.1402   1.2706 -0.7849 0.1460
O5 0.1225 -1.1257 -0.0501   -0.1036 -1.1277 -0.0476
O6 2.0649 -0.0276 -0.0755   -2.0639 -0.0622 -0.0816
H7 0.3438 2.0337 -0.3907   -0.3765 2.0267 -0.3968
H8 -0.0066 1.4642 1.2349   -0.0216 1.4672 1.2312
H9 -1.5079 0.7554 -1.3134   1.4990 0.7773 -1.3108
H10 -2.2233 1.1462 0.2481   2.2031 1.1838 0.2519
H11 -1.8420 -1.4727 -0.4802   1.8677 -1.4429 -0.4710
H12 -1.5138 -0.9741 1.1837   1.5262 -0.9458 1.1906
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5112 2.3714 2.2848 1.3528 1.1904 2.1435 2.1104 2.8289 3.3164 3.1281 2.8372
C2 1.5112 1.5188 2.3496 2.3360 2.4351 1.0812 1.0879 2.1501 2.1989 3.2934 2.8142
C3 2.3714 1.5188 1.5221 2.3466 3.5223 2.2122 2.1713 1.0859 1.0831 2.1967 2.1719
C4 2.2848 2.3496 1.5221 1.4294 3.4194 3.3034 2.8141 2.1482 2.1809 1.0817 1.0875
O5 1.3528 2.3360 2.3466 1.4294 2.2315 3.1854 2.8941 2.7916 3.2793 2.0407 2.0549
O6 1.1904 2.4351 3.5223 3.4194 2.2315 2.7037 2.8694 3.8614 4.4577 4.1851 3.9100
H7 2.1435 1.0812 2.2122 3.3034 3.1854 2.7037 1.7577 2.4320 2.7904 4.1328 3.8699
H8 2.1104 1.0879 2.1713 2.8141 2.8941 2.8694 1.7577 3.0414 2.4472 3.8646 2.8670
H9 2.8289 2.1501 1.0859 2.1482 2.7916 3.8614 2.4320 3.0414 1.7615 2.4021 3.0376
H10 3.3164 2.1989 1.0831 2.1809 3.2793 4.4577 2.7904 2.4472 1.7615 2.7449 2.4238
H11 3.1281 3.2934 2.1967 1.0817 2.0407 4.1851 4.1328 3.8646 2.4021 2.7449 1.7677
H12 2.8372 2.8142 2.1719 1.0875 2.0549 3.9100 3.8699 2.8670 3.0376 2.4238 1.7677
Maximum atom distance is 4.4577Å 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 103.002 C1 O5 C4 110.383
C2 C1 O5 109.176 C2 C1 O6 128.280
C2 C3 C4 101.185 C3 C4 O5 105.276
O5 C1 O6 122.543
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.453 C1 C2 H8 107.455
C2 C3 H9 110.157 C2 C3 H10 114.332
C3 C2 H7 115.581 C3 C2 H8 111.746
C3 C4 H11 113.981 C3 C4 H12 111.582
C4 C3 H9 109.777 C4 C3 H10 112.591
O5 C4 H11 107.911 O5 C4 H12 108.700
H7 C2 H8 108.263 H9 C3 H10 108.610
H11 C4 H12 109.151

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