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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

B3LYP/CEP-121G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9071 0.0001 0.0047   -0.9070 -0.0149 0.0022
C2 -0.0158 1.2251 0.1645   -0.0049 1.2256 0.1613
C3 -1.4226 0.6905 -0.2152   1.4116 0.7134 -0.2131
C4 -1.3239 -0.8235 0.1282   1.3370 -0.8011 0.1340
O5 0.1168 -1.1668 -0.0470   -0.0973 -1.1687 -0.0443
O6 2.1425 -0.0393 -0.0671   -2.1413 -0.0750 -0.0729
H7 0.3430 2.0464 -0.4612   -0.3755 2.0392 -0.4675
H8 0.0323 1.5566 1.2112   -0.0614 1.5591 1.2070
H9 -1.6016 0.8234 -1.2889   1.5914 0.8464 -1.2867
H10 -2.2338 1.1834 0.3303   2.2130 1.2210 0.3333
H11 -1.8886 -1.4763 -0.5409   1.9143 -1.4463 -0.5318
H12 -1.5937 -1.0378 1.1698   1.6074 -1.0083 1.1770
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5421 2.4398 2.3814 1.4103 1.2381 2.1731 2.1549 2.9402 3.3722 3.2084 2.9477
C2 1.5421 1.5521 2.4309 2.4049 2.5121 1.0930 1.0990 2.1882 2.2246 3.3620 2.9362
C3 2.4398 1.5521 1.5556 2.4182 3.6420 2.2397 2.2139 1.0966 1.0948 2.2402 2.2214
C4 2.3814 2.4309 1.5556 1.4914 3.5593 3.3708 2.9457 2.1903 2.2127 1.0921 1.0972
O5 1.4103 2.4049 2.4182 1.4914 2.3184 3.2477 3.0012 2.9079 3.3453 2.0884 2.1031
O6 1.2381 2.5121 3.6420 3.5593 2.3184 2.7827 2.9384 4.0318 4.5612 4.3057 4.0603
H7 2.1731 1.0930 2.2397 3.3708 3.2477 2.7827 1.7701 2.4418 2.8304 4.1709 3.9904
H8 2.1549 1.0990 2.2139 2.9457 3.0012 2.9384 1.7701 3.0753 2.4598 3.9948 3.0622
H9 2.9402 2.1882 1.0966 2.1903 2.9079 4.0318 2.4418 3.0753 1.7751 2.4353 3.0838
H10 3.3722 2.2246 1.0948 2.2127 3.3453 4.5612 2.8304 2.4598 1.7751 2.8199 2.4593
H11 3.2084 3.3620 2.2402 1.0921 2.0884 4.3057 4.1709 3.9948 2.4353 2.8199 1.7905
H12 2.9477 2.9362 2.2214 1.0972 2.1031 4.0603 3.9904 3.0622 3.0838 2.4593 1.7905
Maximum atom distance is 4.5612Å 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 104.092 C1 O5 C4 110.278
C2 C1 O5 109.009 C2 C1 O6 128.938
C2 C3 C4 102.930 C3 C4 O5 105.033
O5 C1 O6 122.052
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.944 C1 C2 H8 108.187
C2 C3 H9 110.228 C2 C3 H10 113.245
C3 C2 H7 114.605 C3 C2 H8 112.121
C3 C4 H11 114.442 C3 C4 H12 112.588
C4 C3 H9 110.147 C4 C3 H10 112.034
O5 C4 H11 106.854 O5 C4 H12 107.703
H7 C2 H8 107.706 H9 C3 H10 108.199
H11 C4 H12 109.739

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