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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

B1B95/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8804 -0.0019 0.0039   0.8803 0.0100 0.0062
C2 -0.0305 1.1979 0.1787   -0.0471 1.1978 0.1763
C3 -1.3917 0.6622 -0.2332   -1.3999 0.6429 -0.2383
C4 -1.2576 -0.8129 0.1346   -1.2469 -0.8295 0.1328
O5 0.1239 -1.1258 -0.0455   0.1392 -1.1241 -0.0430
O6 2.0747 -0.0277 -0.0759   2.0751 0.0002 -0.0702
H7 0.3377 2.0411 -0.4037   0.3113 2.0447 -0.4067
H8 -0.0060 1.4866 1.2348   -0.0295 1.4887 1.2319
H9 -1.5309 0.7684 -1.3117   -1.5376 0.7452 -1.3174
H10 -2.2325 1.1427 0.2677   -2.2485 1.1130 0.2594
H11 -1.8361 -1.4842 -0.4995   -1.8145 -1.5098 -0.5016
H12 -1.5243 -0.9989 1.1800   -1.5139 -1.0171 1.1778
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5165 2.3790 2.2904 1.3557 1.1972 2.1528 2.1252 2.8529 3.3272 3.1353 2.8566
C2 1.5165 1.5197 2.3561 2.3396 2.4492 1.0889 1.0951 2.1581 2.2045 3.3036 2.8390
C3 2.3790 1.5197 1.5262 2.3514 3.5378 2.2184 2.1805 1.0927 1.0904 2.2080 2.1850
C4 2.2904 2.3561 1.5262 1.4278 3.4300 3.3136 2.8398 2.1604 2.1892 1.0897 1.0948
O5 1.3557 2.3396 2.3514 1.4278 2.2388 3.1943 2.9121 2.8160 3.2859 2.0435 2.0578
O6 1.1972 2.4492 3.5378 3.4300 2.2388 2.7211 2.8879 3.8938 4.4766 4.1946 3.9336
H7 2.1528 1.0889 2.2184 3.3136 3.1943 2.7211 1.7636 2.4365 2.8043 4.1428 3.9009
H8 2.1252 1.0951 2.1805 2.8398 2.9121 2.8879 1.7636 3.0538 2.4517 3.8964 2.9130
H9 2.8529 2.1581 1.0927 2.1604 2.8160 3.8938 2.4365 3.0538 1.7683 2.4139 3.0549
H10 3.3272 2.2045 1.0904 2.1892 3.2859 4.4766 2.8043 2.4517 1.7683 2.7652 2.4332
H11 3.1353 3.3036 2.2080 1.0897 2.0435 4.1946 4.1428 3.8964 2.4139 2.7652 1.7758
H12 2.8566 2.8390 2.1850 1.0948 2.0578 3.9336 3.9009 2.9130 3.0549 2.4332 1.7758
Maximum atom distance is 4.4766Å 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 103.170 C1 O5 C4 110.710
C2 C1 O5 108.960 C2 C1 O6 128.602
C2 C3 C4 101.343 C3 C4 O5 105.452
O5 C1 O6 122.437
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.356 C1 C2 H8 107.837
C2 C3 H9 110.332 C2 C3 H10 114.259
C3 C2 H7 115.524 C3 C2 H8 111.981
C3 C4 H11 114.112 C3 C4 H12 111.896
C4 C3 H9 110.061 C4 C3 H10 112.518
O5 C4 H11 107.774 O5 C4 H12 108.599
H7 C2 H8 107.707 H9 C3 H10 108.202
H11 C4 H12 108.762

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