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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

mPW1PW91/TZVP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8821 -0.0023 0.0027   -0.8820 -0.0171 0.0002
C2 -0.0273 1.2000 0.1679   0.0067 1.2007 0.1649
C3 -1.3963 0.6633 -0.2203   1.3856 0.6862 -0.2179
C4 -1.2591 -0.8153 0.1309   1.2723 -0.7938 0.1365
O5 0.1272 -1.1265 -0.0482   -0.1081 -1.1285 -0.0457
O6 2.0723 -0.0280 -0.0698   -2.0713 -0.0629 -0.0757
H7 0.3360 2.0306 -0.4324   -0.3688 2.0236 -0.4385
H8 0.0157 1.5042 1.2172   -0.0445 1.5067 1.2133
H9 -1.5595 0.7808 -1.2926   1.5500 0.8037 -1.2900
H10 -2.2241 1.1379 0.3038   2.2037 1.1759 0.3074
H11 -1.8340 -1.4792 -0.5115   1.8600 -1.4494 -0.5024
H12 -1.5265 -1.0130 1.1722   1.5398 -0.9843 1.1792
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5166 2.3841 2.2940 1.3551 1.1926 2.1494 2.1202 2.8728 3.3226 3.1341 2.8619
C2 1.5166 1.5207 2.3623 2.3416 2.4439 1.0873 1.0933 2.1578 2.2018 3.3020 2.8554
C3 2.3841 1.5207 1.5260 2.3567 3.5400 2.2170 2.1833 1.0910 1.0887 2.2061 2.1832
C4 2.2940 2.3623 1.5260 1.4321 3.4291 3.3107 2.8610 2.1597 2.1855 1.0879 1.0932
O5 1.3551 2.3416 2.3567 1.4321 2.2340 3.1872 2.9212 2.8339 3.2833 2.0458 2.0584
O6 1.1926 2.4439 3.5400 3.4291 2.2340 2.7173 2.8694 3.9166 4.4674 4.1905 3.9324
H7 2.1494 1.0873 2.2170 3.3107 3.1872 2.7173 1.7609 2.4280 2.8094 4.1272 3.9124
H8 2.1202 1.0933 2.1833 2.8610 2.9212 2.8694 1.7609 3.0501 2.4464 3.9127 2.9523
H9 2.8728 2.1578 1.0910 2.1597 2.8339 3.9166 2.4280 3.0501 1.7657 2.4069 3.0486
H10 3.3226 2.2018 1.0887 2.1855 3.2833 4.4674 2.8094 2.4464 1.7657 2.7688 2.4223
H11 3.1341 3.3020 2.2061 1.0879 2.0458 4.1905 4.1272 3.9127 2.4069 2.7688 1.7739
H12 2.8619 2.8554 2.1832 1.0932 2.0584 3.9324 3.9124 2.9523 3.0486 2.4223 1.7739
Maximum atom distance is 4.4674Å 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 103.431 C1 O5 C4 110.759
C2 C1 O5 109.126 C2 C1 O6 128.471
C2 C3 C4 101.675 C3 C4 O5 105.588
O5 C1 O6 122.401
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.185 C1 C2 H8 107.545
C2 C3 H9 110.339 C2 C3 H10 114.065
C3 C2 H7 115.438 C3 C2 H8 112.244
C3 C4 H11 114.075 C3 C4 H12 111.866
C4 C3 H9 110.118 C4 C3 H10 112.332
O5 C4 H11 107.766 O5 C4 H12 108.454
H7 C2 H8 107.707 H9 C3 H10 108.205
H11 C4 H12 108.838

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