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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

wB97X-D/aug-cc-pVQZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8822 -0.0027 0.0025   -0.8821 -0.0176 0.0001
C2 -0.0269 1.2019 0.1636   0.0062 1.2026 0.1604
C3 -1.3998 0.6629 -0.2140   1.3890 0.6858 -0.2119
C4 -1.2562 -0.8195 0.1279   1.2695 -0.7978 0.1336
O5 0.1288 -1.1232 -0.0479   -0.1097 -1.1253 -0.0453
O6 2.0710 -0.0278 -0.0681   -2.0701 -0.0630 -0.0737
H7 0.3316 2.0255 -0.4460   -0.3644 2.0185 -0.4523
H8 0.0225 1.5123 1.2088   -0.0513 1.5149 1.2047
H9 -1.5755 0.7870 -1.2817   1.5656 0.8102 -1.2794
H10 -2.2214 1.1303 0.3224   2.2011 1.1684 0.3255
H11 -1.8277 -1.4771 -0.5214   1.8538 -1.4474 -0.5124
H12 -1.5243 -1.0257 1.1660   1.5381 -0.9968 1.1730
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5177 2.3869 2.2925 1.3511 1.1912 2.1490 2.1189 2.8833 3.3194 3.1292 2.8621
C2 1.5177 1.5225 2.3661 2.3398 2.4428 1.0855 1.0915 2.1585 2.2014 3.2998 2.8652
C3 2.3869 1.5225 1.5280 2.3567 3.5419 2.2154 2.1837 1.0892 1.0868 2.2039 2.1843
C4 2.2925 2.3661 1.5280 1.4288 3.4257 3.3082 2.8706 2.1610 2.1842 1.0866 1.0918
O5 1.3511 2.3398 2.3567 1.4288 2.2298 3.1802 2.9217 2.8418 3.2770 2.0439 2.0533
O6 1.1912 2.4428 3.5419 3.4257 2.2298 2.7175 2.8634 3.9287 4.4630 4.1840 3.9300
H7 2.1490 1.0855 2.2154 3.3082 3.1802 2.7175 1.7599 2.4226 2.8123 4.1154 3.9183
H8 2.1189 1.0915 2.1837 2.8706 2.9217 2.8634 1.7599 3.0466 2.4426 3.9183 2.9725
H9 2.8833 2.1585 1.0892 2.1610 2.8418 3.9287 2.4226 3.0466 1.7629 2.4016 3.0463
H10 3.3194 2.2014 1.0868 2.1842 3.2770 4.4630 2.8123 2.4426 1.7629 2.7687 2.4178
H11 3.1292 3.2998 2.2039 1.0866 2.0439 4.1840 4.1154 3.9183 2.4016 2.7687 1.7729
H12 2.8621 2.8652 2.1843 1.0918 2.0533 3.9300 3.9183 2.9725 3.0463 2.4178 1.7729
Maximum atom distance is 4.4630Å 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 103.464 C1 O5 C4 111.080
C2 C1 O5 109.156 C2 C1 O6 128.379
C2 C3 C4 101.728 C3 C4 O5 105.648
O5 C1 O6 122.464
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.171 C1 C2 H8 107.474
C2 C3 H9 110.379 C2 C3 H10 114.020
C3 C2 H7 115.287 C3 C2 H8 112.266
C3 C4 H11 113.830 C3 C4 H12 111.896
C4 C3 H9 110.187 C4 C3 H10 112.200
O5 C4 H11 107.915 O5 C4 H12 108.355
H7 C2 H8 107.879 H9 C3 H10 108.224
H11 C4 H12 108.949

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