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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

M06-2X/6-311G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8837 -0.0041 0.0033   0.8837 0.0079 0.0056
C2 -0.0287 1.2016 0.1783   -0.0456 1.2015 0.1756
C3 -1.3943 0.6634 -0.2350   -1.4026 0.6438 -0.2401
C4 -1.2581 -0.8147 0.1394   -1.2472 -0.8315 0.1379
O5 0.1249 -1.1272 -0.0510   0.1403 -1.1255 -0.0482
O6 2.0705 -0.0271 -0.0737   2.0708 0.0010 -0.0683
H7 0.3433 2.0411 -0.4051   0.3165 2.0447 -0.4087
H8 -0.0047 1.4864 1.2346   -0.0282 1.4889 1.2312
H9 -1.5305 0.7642 -1.3137   -1.5373 0.7404 -1.3194
H10 -2.2335 1.1448 0.2656   -2.2496 1.1148 0.2572
H11 -1.8399 -1.4877 -0.4877   -1.8181 -1.5137 -0.4891
H12 -1.5126 -0.9919 1.1884   -1.5021 -1.0098 1.1867
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5222 2.3858 2.2941 1.3565 1.1895 2.1544 2.1277 2.8554 3.3325 3.1400 2.8501
C2 1.5222 1.5249 2.3618 2.3451 2.4454 1.0879 1.0943 2.1616 2.2072 3.3100 2.8344
C3 2.3858 1.5249 1.5309 2.3554 3.5366 2.2240 2.1836 1.0919 1.0892 2.2113 2.1864
C4 2.2941 2.3618 1.5309 1.4305 3.4271 3.3191 2.8400 2.1630 2.1925 1.0884 1.0939
O5 1.3565 2.3451 2.3554 1.4305 2.2352 3.1954 2.9155 2.8128 3.2900 2.0447 2.0581
O6 1.1895 2.4454 3.5366 3.4271 2.2352 2.7148 2.8825 3.8898 4.4735 4.1947 3.9195
H7 2.1544 1.0879 2.2240 3.3191 3.1954 2.7148 1.7656 2.4428 2.8094 4.1503 3.8965
H8 2.1277 1.0943 2.1836 2.8400 2.9155 2.8825 1.7656 3.0567 2.4542 3.8961 2.9014
H9 2.8554 2.1616 1.0919 2.1630 2.8128 3.8898 2.4428 3.0567 1.7701 2.4185 3.0569
H10 3.3325 2.2072 1.0892 2.1925 3.2900 4.4735 2.8094 2.4542 1.7701 2.7663 2.4366
H11 3.1400 3.3100 2.2113 1.0884 2.0447 4.1947 4.1503 3.8961 2.4185 2.7663 1.7782
H12 2.8501 2.8344 2.1864 1.0939 2.0581 3.9195 3.8965 2.9014 3.0569 2.4366 1.7782
Maximum atom distance is 4.4735Å 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 103.069 C1 O5 C4 110.772
C2 C1 O5 108.968 C2 C1 O6 128.377
C2 C3 C4 101.230 C3 C4 O5 105.331
O5 C1 O6 122.654
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.155 C1 C2 H8 107.698
C2 C3 H9 110.296 C2 C3 H10 114.167
C3 C2 H7 115.673 C3 C2 H8 111.913
C3 C4 H11 114.113 C3 C4 H12 111.728
C4 C3 H9 109.986 C4 C3 H10 112.515
O5 C4 H11 107.758 O5 C4 H12 108.497
H7 C2 H8 108.015 H9 C3 H10 108.489
H11 C4 H12 109.144

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