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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

CCSD/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8817 -0.0038 0.0044   -0.8815 -0.0185 0.0018
C2 -0.0274 1.2008 0.1779   0.0068 1.2016 0.1750
C3 -1.3945 0.6641 -0.2339   1.3839 0.6867 -0.2314
C4 -1.2603 -0.8129 0.1374   1.2733 -0.7914 0.1432
O5 0.1259 -1.1300 -0.0491   -0.1069 -1.1320 -0.0466
O6 2.0727 -0.0262 -0.0745   -2.0717 -0.0610 -0.0806
H7 0.3410 2.0378 -0.4067   -0.3737 2.0308 -0.4129
H8 -0.0027 1.4837 1.2319   -0.0258 1.4866 1.2282
H9 -1.5326 0.7662 -1.3100   1.5235 0.7884 -1.3074
H10 -2.2302 1.1438 0.2695   2.2100 1.1815 0.2732
H11 -1.8404 -1.4807 -0.4928   1.8663 -1.4509 -0.4835
H12 -1.5210 -0.9916 1.1821   1.5338 -0.9632 1.1892
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5191 2.3841 2.2935 1.3573 1.1938 2.1516 2.1217 2.8547 3.3273 3.1365 2.8523
C2 1.5191 1.5254 2.3615 2.3468 2.4453 1.0854 1.0916 2.1607 2.2055 3.3056 2.8366
C3 2.3841 1.5254 1.5289 2.3589 3.5388 2.2201 2.1812 1.0897 1.0872 2.2059 2.1824
C4 2.2935 2.3615 1.5289 1.4342 3.4311 3.3146 2.8379 2.1593 2.1879 1.0861 1.0915
O5 1.3573 2.3468 2.3589 1.4342 2.2380 3.1952 2.9136 2.8171 3.2898 2.0460 2.0610
O6 1.1938 2.4453 3.5388 3.4311 2.2380 2.7146 2.8799 3.8926 4.4724 4.1955 3.9276
H7 2.1516 1.0854 2.2201 3.3146 3.1952 2.7146 1.7636 2.4379 2.8050 4.1407 3.8948
H8 2.1217 1.0916 2.1812 2.8379 2.9136 2.8799 1.7636 3.0523 2.4503 3.8909 2.9043
H9 2.8547 2.1607 1.0897 2.1593 2.8171 3.8926 2.4379 3.0523 1.7675 2.4106 3.0497
H10 3.3273 2.2055 1.0872 2.1879 3.2898 4.4724 2.8050 2.4503 1.7675 2.7606 2.4282
H11 3.1365 3.3056 2.2059 1.0861 2.0460 4.1955 4.1407 3.8909 2.4106 2.7606 1.7738
H12 2.8523 2.8366 2.1824 1.0915 2.0610 3.9276 3.8948 2.9043 3.0497 2.4282 1.7738
Maximum atom distance is 4.4724Å 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 103.089 C1 O5 C4 110.463
C2 C1 O5 109.225 C2 C1 O6 128.274
C2 C3 C4 101.284 C3 C4 O5 105.475
O5 C1 O6 122.500
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.296 C1 C2 H8 107.596
C2 C3 H9 110.319 C2 C3 H10 114.124
C3 C2 H7 115.473 C3 C2 H8 111.849
C3 C4 H11 113.965 C3 C4 H12 111.697
C4 C3 H9 109.967 C4 C3 H10 112.412
O5 C4 H11 107.749 O5 C4 H12 108.614
H7 C2 H8 108.216 H9 C3 H10 108.570
H11 C4 H12 109.093

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