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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

HF/CEP-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8963 -0.0100 0.0035   -0.8960 -0.0256 0.0009
C2 -0.0059 1.2193 0.1531   -0.0158 1.2196 0.1502
C3 -1.4148 0.6862 -0.1972   1.4032 0.7103 -0.1947
C4 -1.3029 -0.8287 0.1184   1.3168 -0.8056 0.1242
O5 0.1172 -1.1371 -0.0437   -0.0972 -1.1391 -0.0413
O6 2.1104 -0.0444 -0.0634   -2.1091 -0.0814 -0.0695
H7 0.3438 2.0159 -0.4920   -0.3775 2.0085 -0.4979
H8 0.0595 1.5687 1.1810   -0.0904 1.5702 1.1771
H9 -1.6278 0.8373 -1.2521   1.6166 0.8626 -1.2493
H10 -2.2036 1.1614 0.3771   2.1818 1.2006 0.3807
H11 -1.8479 -1.4652 -0.5646   1.8749 -1.4340 -0.5557
H12 -1.5807 -1.0667 1.1403   1.5956 -1.0362 1.1474
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5322 2.4220 2.3495 1.3711 1.2164 2.1576 2.1399 2.9437 3.3348 3.1577 2.9231
C2 1.5322 1.5465 2.4244 2.3678 2.4744 1.0831 1.0877 2.1797 2.2098 3.3338 2.9462
C3 2.4220 1.5465 1.5515 2.3864 3.6026 2.2243 2.2028 1.0867 1.0853 2.2250 2.2111
C4 2.3495 2.4244 1.5515 1.4622 3.5070 3.3431 2.9552 2.1816 2.1997 1.0810 1.0853
O5 1.3711 2.3678 2.3864 1.4622 2.2732 3.1929 2.9707 2.8989 3.2933 2.0592 2.0710
O6 1.2164 2.4744 3.6026 3.5070 2.2732 2.7477 2.8908 4.0205 4.5009 4.2353 4.0147
H7 2.1576 1.0831 2.2243 3.3431 3.1929 2.7477 1.7550 2.4195 2.8239 4.1142 3.9838
H8 2.1399 1.0877 2.2028 2.9552 2.9707 2.8908 1.7550 3.0500 2.4360 3.9862 3.1044
H9 2.9437 2.1797 1.0867 2.1816 2.8989 4.0205 2.4195 3.0500 1.7580 2.4129 3.0579
H10 3.3348 2.2098 1.0853 2.1997 3.2933 4.5009 2.8239 2.4360 1.7580 2.8129 2.4362
H11 3.1577 3.3338 2.2250 1.0810 2.0592 4.2353 4.1142 3.9862 2.4129 2.8129 1.7711
H12 2.9231 2.9462 2.2111 1.0853 2.0710 4.0147 3.9838 3.1044 3.0579 2.4362 1.7711
Maximum atom distance is 4.5009Å 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 103.754 C1 O5 C4 112.007
C2 C1 O5 109.165 C2 C1 O6 128.011
C2 C3 C4 102.994 C3 C4 O5 104.678
O5 C1 O6 122.824
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.988 C1 C2 H8 108.335
C2 C3 H9 110.521 C2 C3 H10 113.031
C3 C2 H7 114.377 C3 C2 H8 112.314
C3 C4 H11 114.203 C3 C4 H12 112.779
C4 C3 H9 110.327 C4 C3 H10 111.859
O5 C4 H11 107.183 O5 C4 H12 107.857
H7 C2 H8 107.890 H9 C3 H10 108.077
H11 C4 H12 109.683

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