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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

PBE1PBE/aug-cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8812 -0.0021 0.0028   -0.8810 -0.0170 0.0004
C2 -0.0261 1.1986 0.1646   0.0053 1.1993 0.1615
C3 -1.3966 0.6639 -0.2152   1.3858 0.6870 -0.2131
C4 -1.2582 -0.8155 0.1272   1.2715 -0.7937 0.1328
O5 0.1268 -1.1247 -0.0461   -0.1076 -1.1268 -0.0435
O6 2.0721 -0.0288 -0.0694   -2.0711 -0.0641 -0.0750
H7 0.3365 2.0273 -0.4396   -0.3697 2.0201 -0.4458
H8 0.0226 1.5070 1.2130   -0.0515 1.5095 1.2090
H9 -1.5698 0.7872 -1.2858   1.5598 0.8104 -1.2835
H10 -2.2210 1.1355 0.3179   2.2005 1.1738 0.3210
H11 -1.8297 -1.4754 -0.5237   1.8559 -1.4455 -0.5149
H12 -1.5307 -1.0229 1.1662   1.5446 -0.9938 1.1730
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5137 2.3832 2.2922 1.3534 1.1934 2.1472 2.1164 2.8793 3.3192 3.1299 2.8657
C2 1.5137 1.5194 2.3614 2.3379 2.4421 1.0877 1.0939 2.1577 2.2011 3.2980 2.8639
C3 2.3832 1.5194 1.5248 2.3556 3.5402 2.2165 2.1828 1.0915 1.0891 2.2044 2.1844
C4 2.2922 2.3614 1.5248 1.4297 3.4276 3.3085 2.8660 2.1592 2.1840 1.0889 1.0939
O5 1.3534 2.3379 2.3556 1.4297 2.2329 3.1834 2.9193 2.8409 3.2792 2.0443 2.0560
O6 1.1934 2.4421 3.5402 3.4276 2.2329 2.7160 2.8642 3.9254 4.4650 4.1860 3.9363
H7 2.1472 1.0877 2.2165 3.3085 3.1834 2.7160 1.7608 2.4265 2.8125 4.1192 3.9203
H8 2.1164 1.0939 2.1828 2.8660 2.9193 2.8642 1.7608 3.0492 2.4440 3.9169 2.9691
H9 2.8793 2.1577 1.0915 2.1592 2.8409 3.9254 2.4265 3.0492 1.7655 2.4016 3.0480
H10 3.3192 2.2011 1.0891 2.1840 3.2792 4.4650 2.8125 2.4440 1.7655 2.7709 2.4197
H11 3.1299 3.2980 2.2044 1.0889 2.0443 4.1860 4.1192 3.9169 2.4016 2.7709 1.7748
H12 2.8657 2.8639 2.1844 1.0939 2.0560 3.9363 3.9203 2.9691 3.0480 2.4197 1.7748
Maximum atom distance is 4.4650Å 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 103.578 C1 O5 C4 110.867
C2 C1 O5 109.133 C2 C1 O6 128.489
C2 C3 C4 101.740 C3 C4 O5 105.697
O5 C1 O6 122.376
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.185 C1 C2 H8 107.419
C2 C3 H9 110.397 C2 C3 H10 114.080
C3 C2 H7 115.470 C3 C2 H8 112.269
C3 C4 H11 113.959 C3 C4 H12 111.998
C4 C3 H9 110.134 C4 C3 H10 112.267
O5 C4 H11 107.754 O5 C4 H12 108.384
H7 C2 H8 107.624 H9 C3 H10 108.127
H11 C4 H12 108.794

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