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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/LANL2DZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9033 -0.0019 0.0038   -0.9031 -0.0168 0.0013
C2 -0.0142 1.2173 0.1601   -0.0064 1.2178 0.1569
C3 -1.4180 0.6887 -0.2088   1.4070 0.7115 -0.2068
C4 -1.3163 -0.8205 0.1247   1.3294 -0.7983 0.1305
O5 0.1179 -1.1608 -0.0461   -0.0985 -1.1627 -0.0434
O6 2.1308 -0.0375 -0.0653   -2.1297 -0.0729 -0.0711
H7 0.3421 2.0351 -0.4707   -0.3744 2.0279 -0.4771
H8 0.0408 1.5526 1.2042   -0.0698 1.5548 1.2000
H9 -1.6064 0.8276 -1.2792   1.5960 0.8507 -1.2769
H10 -2.2244 1.1760 0.3470   2.2037 1.2136 0.3500
H11 -1.8800 -1.4663 -0.5515   1.9055 -1.4364 -0.5424
H12 -1.5905 -1.0407 1.1630   1.6043 -1.0112 1.1701
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5338 2.4311 2.3689 1.4008 1.2300 2.1655 2.1451 2.9381 3.3597 3.1937 2.9397
C2 1.5338 1.5447 2.4186 2.3906 2.4953 1.0926 1.0980 2.1814 2.2185 3.3450 2.9307
C3 2.4311 1.5447 1.5489 2.4095 3.6252 2.2314 2.2070 1.0956 1.0940 2.2304 2.2141
C4 2.3689 2.4186 1.5489 1.4839 3.5401 3.3555 2.9392 2.1843 2.2046 1.0918 1.0962
O5 1.4008 2.3906 2.4095 1.4839 2.3052 3.2317 2.9886 2.9063 3.3319 2.0833 2.0964
O6 1.2300 2.4953 3.6252 3.5401 2.3052 2.7676 2.9169 4.0235 4.5399 4.2854 4.0452
H7 2.1655 1.0926 2.2314 3.3555 3.2317 2.7676 1.7689 2.4307 2.8273 4.1478 3.9830
H8 2.1451 1.0980 2.2070 2.9392 2.9886 2.9169 1.7689 3.0669 2.4510 3.9857 3.0640
H9 2.9381 2.1814 1.0956 2.1843 2.9063 4.0235 2.4307 3.0669 1.7742 2.4220 3.0748
H10 3.3597 2.2185 1.0940 2.2046 3.3319 4.5399 2.8273 2.4510 1.7742 2.8121 2.4456
H11 3.1937 3.3450 2.2304 1.0918 2.0833 4.2854 4.1478 3.9857 2.4220 2.8121 1.7900
H12 2.9397 2.9307 2.2141 1.0962 2.0964 4.0452 3.9830 3.0640 3.0748 2.4456 1.7900
Maximum atom distance is 4.5399Å 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 104.313 C1 O5 C4 110.372
C2 C1 O5 109.015 C2 C1 O6 128.733
C2 C3 C4 102.848 C3 C4 O5 105.192
O5 C1 O6 122.251
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.941 C1 C2 H8 108.044
C2 C3 H9 110.257 C2 C3 H10 113.334
C3 C2 H7 114.492 C3 C2 H8 112.155
C3 C4 H11 114.147 C3 C4 H12 112.535
C4 C3 H9 110.191 C4 C3 H10 111.899
O5 C4 H11 106.982 O5 C4 H12 107.742
H7 C2 H8 107.707 H9 C3 H10 108.250
H11 C4 H12 109.794

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