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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

MP2=FULL/cc-pVDZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8841 -0.0012 0.0067   0.8841 0.0105 0.0091
C2 -0.0362 1.2014 0.1959   -0.0526 1.2012 0.1934
C3 -1.3906 0.6641 -0.2597   -1.3985 0.6452 -0.2648
C4 -1.2646 -0.8069 0.1485   -1.2543 -0.8232 0.1467
O5 0.1211 -1.1409 -0.0503   0.1362 -1.1393 -0.0476
O6 2.0863 -0.0238 -0.0824   2.0867 0.0036 -0.0767
H7 0.3488 2.0675 -0.3578   0.3224 2.0712 -0.3610
H8 -0.0407 1.4541 1.2706   -0.0634 1.4560 1.2676
H9 -1.4811 0.7411 -1.3552   -1.4870 0.7188 -1.3607
H10 -2.2578 1.1586 0.2008   -2.2734 1.1290 0.1924
H11 -1.8663 -1.4963 -0.4589   -1.8451 -1.5217 -0.4610
H12 -1.5184 -0.9526 1.2135   -1.5090 -0.9702 1.2113
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5261 2.3849 2.2992 1.3728 1.2057 2.1677 2.1379 2.8284 3.3547 3.1650 2.8520
C2 1.5261 1.5266 2.3547 2.3604 2.4665 1.0977 1.1040 2.1692 2.2219 3.3250 2.8057
C3 2.3849 1.5266 1.5318 2.3637 3.5487 2.2370 2.1882 1.1019 1.0993 2.2212 2.1910
C4 2.2992 2.3547 1.5318 1.4392 3.4490 3.3349 2.8053 2.1689 2.2028 1.0983 1.1045
O5 1.3728 2.3604 2.3637 1.4392 2.2608 3.2311 2.9163 2.7949 3.3180 2.0598 2.0785
O6 1.2057 2.4665 3.5487 3.4490 2.2608 2.7329 2.9222 3.8641 4.5110 4.2348 3.9416
H7 2.1677 1.0977 2.2370 3.3349 3.2311 2.7329 1.7832 2.4703 2.8164 4.1974 3.8828
H8 2.1379 1.1040 2.1882 2.8053 2.9163 2.9222 1.7832 3.0786 2.4793 3.8768 2.8247
H9 2.8284 2.1692 1.1019 2.1689 2.7949 3.8641 2.4703 3.0786 1.7885 2.4408 3.0770
H10 3.3547 2.2219 1.0993 2.2028 3.3180 4.5110 2.8164 2.4793 1.7885 2.7635 2.4554
H11 3.1650 3.3250 2.2212 1.0983 2.0598 4.2348 4.1974 3.8768 2.4408 2.7635 1.7927
H12 2.8520 2.8057 2.1910 1.1045 2.0785 3.9416 3.8828 2.8247 3.0770 2.4554 1.7927
Maximum atom distance is 4.5110Å 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 102.750 C1 O5 C4 109.683
C2 C1 O5 108.913 C2 C1 O6 128.702
C2 C3 C4 100.690 C3 C4 O5 105.380
O5 C1 O6 122.385
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.345 C1 C2 H8 107.670
C2 C3 H9 110.182 C2 C3 H10 114.614
C3 C2 H7 115.994 C3 C2 H8 111.562
C3 C4 H11 114.230 C3 C4 H12 111.392
C4 C3 H9 109.799 C4 C3 H10 112.652
O5 C4 H11 107.782 O5 C4 H12 108.891
H7 C2 H8 108.170 H9 C3 H10 108.680
H11 C4 H12 108.943

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