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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

BLYP/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9108 0.0033 0.0033   -0.9108 -0.0106 0.0007
C2 -0.0133 1.2235 0.1655   -0.0058 1.2238 0.1632
C3 -1.4218 0.6934 -0.2142   1.4117 0.7145 -0.2115
C4 -1.3319 -0.8209 0.1248   1.3439 -0.8003 0.1300
O5 0.1200 -1.1756 -0.0423   -0.1020 -1.1773 -0.0405
O6 2.1435 -0.0388 -0.0684   -2.1425 -0.0715 -0.0744
H7 0.3426 2.0533 -0.4618   -0.3725 2.0471 -0.4665
H8 0.0330 1.5589 1.2181   -0.0602 1.5604 1.2151
H9 -1.6021 0.8304 -1.2934   1.5930 0.8524 -1.2905
H10 -2.2379 1.1899 0.3326   2.2186 1.2244 0.3367
H11 -1.8970 -1.4723 -0.5543   1.9208 -1.4443 -0.5462
H12 -1.6099 -1.0406 1.1688   1.6223 -1.0139 1.1752
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5393 2.4423 2.3925 1.4202 1.2354 2.1776 2.1602 2.9463 3.3810 3.2206 2.9669
C2 1.5393 1.5521 2.4330 2.4117 2.5100 1.0994 1.1058 2.1925 2.2311 3.3665 2.9465
C3 2.4423 1.5521 1.5543 2.4290 3.6426 2.2414 2.2175 1.1027 1.1008 2.2432 2.2260
C4 2.3925 2.4330 1.5543 1.5039 3.5675 3.3777 2.9532 2.1934 2.2153 1.0977 1.1025
O5 1.4202 2.4117 2.4290 1.5039 2.3210 3.2637 3.0122 2.9249 3.3610 2.1021 2.1161
O6 1.2354 2.5100 3.6426 3.5675 2.3210 2.7884 2.9431 4.0356 4.5681 4.3147 4.0771
H7 2.1776 1.0994 2.2414 3.3777 3.2637 2.7884 1.7783 2.4432 2.8347 4.1779 4.0055
H8 2.1602 1.1058 2.2175 2.9532 3.0122 2.9431 1.7783 3.0842 2.4652 4.0068 3.0756
H9 2.9463 2.1925 1.1027 2.1934 2.9249 4.0356 2.4432 3.0842 1.7826 2.4364 3.0925
H10 3.3810 2.2311 1.1008 2.2153 3.3610 4.5681 2.8347 2.4652 1.7826 2.8267 2.4635
H11 3.2206 3.3665 2.2432 1.0977 2.1021 4.3147 4.1779 4.0068 2.4364 2.8267 1.7994
H12 2.9669 2.9465 2.2260 1.1025 2.1161 4.0771 4.0055 3.0756 3.0925 2.4635 1.7994
Maximum atom distance is 4.5681Å 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 104.379 C1 O5 C4 109.769
C2 C1 O5 109.090 C2 C1 O6 129.209
C2 C3 C4 103.114 C3 C4 O5 105.152
O5 C1 O6 121.697
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.114 C1 C2 H8 108.398
C2 C3 H9 110.205 C2 C3 H10 113.407
C3 C2 H7 114.332 C3 C2 H8 111.993
C3 C4 H11 114.424 C3 C4 H12 112.713
C4 C3 H9 110.119 C4 C3 H10 111.961
O5 C4 H11 106.759 O5 C4 H12 107.557
H7 C2 H8 107.490 H9 C3 H10 107.992
H11 C4 H12 109.735

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