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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

TPSSh/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8886 0.0021 0.0044   -0.8885 -0.0126 0.0018
C2 -0.0310 1.2087 0.1739   0.0105 1.2094 0.1712
C3 -1.4049 0.6659 -0.2260   1.3943 0.6886 -0.2236
C4 -1.2656 -0.8224 0.1296   1.2787 -0.8010 0.1352
O5 0.1302 -1.1343 -0.0421   -0.1113 -1.1364 -0.0398
O6 2.0850 -0.0269 -0.0753   -2.0840 -0.0616 -0.0812
H7 0.3302 2.0478 -0.4214   -0.3629 2.0411 -0.4271
H8 0.0005 1.5086 1.2281   -0.0291 1.5112 1.2245
H9 -1.5606 0.7809 -1.3029   1.5513 0.8037 -1.3003
H10 -2.2404 1.1399 0.2932   2.2204 1.1775 0.2969
H11 -1.8335 -1.4900 -0.5210   1.8594 -1.4606 -0.5123
H12 -1.5397 -1.0236 1.1721   1.5531 -0.9952 1.1789
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5265 2.3987 2.3100 1.3670 1.1994 2.1629 2.1344 2.8834 3.3419 3.1483 2.8831
C2 1.5265 1.5303 2.3772 2.3584 2.4630 1.0904 1.0965 2.1688 2.2137 3.3188 2.8733
C3 2.3987 1.5303 1.5365 2.3730 3.5612 2.2267 2.1908 1.0942 1.0919 2.2178 2.1971
C4 2.3100 2.3772 1.5365 1.4406 3.4498 3.3299 2.8711 2.1702 2.1971 1.0916 1.0966
O5 1.3670 2.3584 2.3730 1.4406 2.2469 3.2108 2.9351 2.8490 3.3021 2.0523 2.0677
O6 1.1994 2.4630 3.5612 3.4498 2.2469 2.7392 2.8986 3.9306 4.4951 4.2064 3.9608
H7 2.1629 1.0904 2.2267 3.3299 3.2108 2.7392 1.7664 2.4408 2.8184 4.1482 3.9331
H8 2.1344 1.0965 2.1908 2.8711 2.9351 2.8986 1.7664 3.0615 2.4560 3.9262 2.9644
H9 2.8834 2.1688 1.0942 2.1702 2.8490 3.9306 2.4408 3.0615 1.7716 2.4172 3.0631
H10 3.3419 2.2137 1.0919 2.1971 3.3021 4.4951 2.8184 2.4560 1.7716 2.7829 2.4380
H11 3.1483 3.3188 2.2178 1.0916 2.0523 4.2064 4.1482 3.9262 2.4172 2.7829 1.7806
H12 2.8831 2.8733 2.1971 1.0966 2.0677 3.9608 3.9331 2.9644 3.0631 2.4380 1.7806
Maximum atom distance is 4.4951Å 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 103.382 C1 O5 C4 110.701
C2 C1 O5 109.067 C2 C1 O6 128.857
C2 C3 C4 101.637 C3 C4 O5 105.662
O5 C1 O6 122.075
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.368 C1 C2 H8 107.796
C2 C3 H9 110.348 C2 C3 H10 114.124
C3 C2 H7 115.322 C3 C2 H8 111.970
C3 C4 H11 114.038 C3 C4 H12 112.034
C4 C3 H9 110.030 C4 C3 H10 112.316
O5 C4 H11 107.494 O5 C4 H12 108.406
H7 C2 H8 107.748 H9 C3 H10 108.267
H11 C4 H12 108.928

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