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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

B3LYP/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8889 -0.0022 0.0029   0.8889 0.0100 0.0051
C2 -0.0232 1.2053 0.1615   -0.0401 1.2052 0.1591
C3 -1.4049 0.6694 -0.2099   -1.4134 0.6497 -0.2148
C4 -1.2693 -0.8207 0.1239   -1.2582 -0.8378 0.1223
O5 0.1281 -1.1317 -0.0442   0.1437 -1.1300 -0.0416
O6 2.0818 -0.0298 -0.0683   2.0822 -0.0015 -0.0630
H7 0.3341 2.0275 -0.4528   0.3075 2.0310 -0.4559
H8 0.0294 1.5259 1.2047   0.0054 1.5285 1.2017
H9 -1.5890 0.8000 -1.2764   -1.5965 0.7757 -1.2820
H10 -2.2220 1.1396 0.3334   -2.2382 1.1097 0.3255
H11 -1.8344 -1.4739 -0.5367   -1.8126 -1.4999 -0.5384
H12 -1.5471 -1.0376 1.1576   -1.5357 -1.0564 1.1557
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5216 2.3996 2.3114 1.3627 1.1953 2.1529 2.1256 2.9017 3.3303 3.1422 2.8879
C2 1.5216 1.5279 2.3789 2.3510 2.4514 1.0867 1.0926 2.1642 2.2065 3.3085 2.8888
C3 2.3996 1.5279 1.5331 2.3710 3.5589 2.2198 2.1890 1.0901 1.0881 2.2101 2.1918
C4 2.3114 2.3789 1.5331 1.4414 3.4485 3.3190 2.8916 2.1656 2.1896 1.0873 1.0922
O5 1.3627 2.3510 2.3710 1.4414 2.2431 3.1922 2.9381 2.8633 3.2901 2.0521 2.0638
O6 1.1953 2.4514 3.5589 3.4485 2.2431 2.7266 2.8728 3.9525 4.4779 4.2001 3.9607
H7 2.1529 1.0867 2.2198 3.3190 3.1922 2.7266 1.7583 2.4256 2.8178 4.1193 3.9404
H8 2.1256 1.0926 2.1890 2.8916 2.9381 2.8728 1.7583 3.0498 2.4448 3.9375 3.0098
H9 2.9017 2.1642 1.0901 2.1656 2.8633 3.9525 2.4256 3.0498 1.7628 2.4037 3.0501
H10 3.3303 2.2065 1.0881 2.1896 3.2901 4.4779 2.8178 2.4448 1.7628 2.7816 2.4239
H11 3.1422 3.3085 2.2101 1.0873 2.0521 4.2001 4.1193 3.9375 2.4037 2.7816 1.7730
H12 2.8879 2.8888 2.1918 1.0922 2.0638 3.9607 3.9404 3.0098 3.0501 2.4239 1.7730
Maximum atom distance is 4.4779Å 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 103.791 C1 O5 C4 111.001
C2 C1 O5 109.070 C2 C1 O6 128.521
C2 C3 C4 102.008 C3 C4 O5 105.671
O5 C1 O6 122.407
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.142 C1 C2 H8 107.673
C2 C3 H9 110.396 C2 C3 H10 113.964
C3 C2 H7 115.171 C3 C2 H8 112.241
C3 C4 H11 113.929 C3 C4 H12 112.122
C4 C3 H9 110.145 C4 C3 H10 112.198
O5 C4 H11 107.663 O5 C4 H12 108.308
H7 C2 H8 107.574 H9 C3 H10 108.052
H11 C4 H12 108.876

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