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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/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8922 0.0005 0.0032   0.8921 0.0125 0.0055
C2 -0.0269 1.2073 0.1651   -0.0434 1.2072 0.1626
C3 -1.4073 0.6708 -0.2161   -1.4156 0.6516 -0.2209
C4 -1.2761 -0.8195 0.1272   -1.2654 -0.8362 0.1256
O5 0.1282 -1.1406 -0.0457   0.1435 -1.1389 -0.0431
O6 2.0918 -0.0276 -0.0694   2.0922 0.0002 -0.0641
H7 0.3324 2.0379 -0.4434   0.3063 2.0413 -0.4467
H8 0.0196 1.5194 1.2155   -0.0038 1.5220 1.2124
H9 -1.5808 0.7956 -1.2891   -1.5880 0.7719 -1.2947
H10 -2.2314 1.1454 0.3210   -2.2473 1.1162 0.3130
H11 -1.8456 -1.4799 -0.5293   -1.8243 -1.5055 -0.5310
H12 -1.5456 -1.0279 1.1697   -1.5347 -1.0461 1.1678
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5255 2.4052 2.3215 1.3741 1.2022 2.1596 2.1303 2.9014 3.3419 3.1576 2.8915
C2 1.5255 1.5293 2.3812 2.3625 2.4635 1.0906 1.0967 2.1678 2.2109 3.3183 2.8830
C3 2.4052 1.5293 1.5349 2.3808 3.5712 2.2243 2.1921 1.0942 1.0921 2.2172 2.1966
C4 2.3215 2.3812 1.5349 1.4509 3.4654 3.3283 2.8868 2.1696 2.1934 1.0915 1.0967
O5 1.3741 2.3625 2.3808 1.4509 2.2573 3.2098 2.9459 2.8663 3.3058 2.0603 2.0716
O6 1.2022 2.4635 3.5712 3.4654 2.2573 2.7390 2.8876 3.9565 4.4965 4.2218 3.9707
H7 2.1596 1.0906 2.2243 3.3283 3.2098 2.7390 1.7660 2.4329 2.8202 4.1384 3.9406
H8 2.1303 1.0967 2.1921 2.8868 2.9459 2.8876 1.7660 3.0591 2.4509 3.9394 2.9901
H9 2.9014 2.1678 1.0942 2.1696 2.8663 3.9565 2.4329 3.0591 1.7714 2.4136 3.0614
H10 3.3419 2.2109 1.0921 2.1934 3.3058 4.4965 2.8202 2.4509 1.7714 2.7865 2.4318
H11 3.1576 3.3183 2.2172 1.0915 2.0603 4.2218 4.1384 3.9394 2.4136 2.7865 1.7835
H12 2.8915 2.8830 2.1966 1.0967 2.0716 3.9707 3.9406 2.9901 3.0614 2.4318 1.7835
Maximum atom distance is 4.4965Å 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 103.878 C1 O5 C4 110.490
C2 C1 O5 109.014 C2 C1 O6 128.764
C2 C3 C4 101.989 C3 C4 O5 105.721
O5 C1 O6 122.221
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.171 C1 C2 H8 107.534
C2 C3 H9 110.340 C2 C3 H10 113.960
C3 C2 H7 115.182 C3 C2 H8 112.133
C3 C4 H11 114.103 C3 C4 H12 112.090
C4 C3 H9 110.096 C4 C3 H10 112.114
O5 C4 H11 107.415 O5 C4 H12 108.002
H7 C2 H8 107.679 H9 C3 H10 108.242
H11 C4 H12 109.183

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