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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

B97D3/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8938 0.0007 0.0035   0.8937 0.0125 0.0058
C2 -0.0311 1.2083 0.1746   -0.0475 1.2081 0.1721
C3 -1.4060 0.6692 -0.2284   -1.4141 0.6502 -0.2334
C4 -1.2742 -0.8189 0.1329   -1.2636 -0.8354 0.1312
O5 0.1275 -1.1428 -0.0460   0.1427 -1.1411 -0.0435
O6 2.0925 -0.0254 -0.0736   2.0929 0.0020 -0.0681
H7 0.3335 2.0515 -0.4181   0.3076 2.0549 -0.4212
H8 -0.0001 1.5085 1.2320   -0.0232 1.5107 1.2291
H9 -1.5567 0.7825 -1.3093   -1.5633 0.7594 -1.3149
H10 -2.2449 1.1504 0.2856   -2.2605 1.1213 0.2774
H11 -1.8494 -1.4908 -0.5104   -1.8282 -1.5160 -0.5123
H12 -1.5383 -1.0121 1.1824   -1.5280 -1.0299 1.1803
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5307 2.4062 2.3214 1.3774 1.2015 2.1673 2.1405 2.8878 3.3545 3.1645 2.8863
C2 1.5307 1.5308 2.3784 2.3667 2.4685 1.0932 1.0997 2.1704 2.2173 3.3258 2.8666
C3 2.4062 1.5308 1.5371 2.3808 3.5702 2.2299 2.1941 1.0972 1.0952 2.2230 2.1987
C4 2.3214 2.3784 1.5371 1.4497 3.4651 3.3358 2.8719 2.1736 2.2008 1.0937 1.0992
O5 1.3774 2.3667 2.3808 1.4497 2.2606 3.2224 2.9460 2.8529 3.3161 2.0603 2.0739
O6 1.2015 2.4685 3.5702 3.4651 2.2606 2.7434 2.9046 3.9365 4.5083 4.2281 3.9666
H7 2.1673 1.0932 2.2299 3.3358 3.2224 2.7434 1.7689 2.4449 2.8205 4.1619 3.9307
H8 2.1405 1.0997 2.1941 2.8719 2.9460 2.9046 1.7689 3.0673 2.4623 3.9308 2.9532
H9 2.8878 2.1704 1.0972 2.1736 2.8529 3.9365 2.4449 3.0673 1.7756 2.4273 3.0707
H10 3.3545 2.2173 1.0952 2.2008 3.3161 4.5083 2.8205 2.4623 1.7756 2.7867 2.4453
H11 3.1645 3.3258 2.2230 1.0937 2.0603 4.2281 4.1619 3.9308 2.4273 2.7867 1.7864
H12 2.8863 2.8666 2.1987 1.0992 2.0739 3.9666 3.9307 2.9532 3.0707 2.4453 1.7864
Maximum atom distance is 4.5083Å 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 103.618 C1 O5 C4 110.368
C2 C1 O5 108.832 C2 C1 O6 128.842
C2 C3 C4 101.655 C3 C4 O5 105.675
O5 C1 O6 122.325
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.265 C1 C2 H8 107.805
C2 C3 H9 110.262 C2 C3 H10 114.182
C3 C2 H7 115.370 C3 C2 H8 111.998
C3 C4 H11 114.291 C3 C4 H12 111.960
C4 C3 H9 110.082 C4 C3 H10 112.379
O5 C4 H11 107.377 O5 C4 H12 108.116
H7 C2 H8 107.542 H9 C3 H10 108.171
H11 C4 H12 109.102

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