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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/CEP-121G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8947 -0.0010 0.0035   0.8947 0.0111 0.0057
C2 -0.0297 1.2186 0.1696   -0.0465 1.2184 0.1668
C3 -1.4171 0.6722 -0.2225   -1.4255 0.6526 -0.2275
C4 -1.2780 -0.8275 0.1327   -1.2671 -0.8444 0.1314
O5 0.1304 -1.1446 -0.0492   0.1459 -1.1428 -0.0463
O6 2.1022 -0.0263 -0.0701   2.1026 0.0018 -0.0648
H7 0.3349 2.0499 -0.4397   0.3084 2.0533 -0.4435
H8 0.0117 1.5301 1.2227   -0.0120 1.5328 1.2192
H9 -1.5834 0.7913 -1.3001   -1.5906 0.7671 -1.3058
H10 -2.2487 1.1483 0.3077   -2.2647 1.1187 0.2995
H11 -1.8515 -1.4966 -0.5158   -1.8299 -1.5225 -0.5171
H12 -1.5433 -1.0294 1.1799   -1.5323 -1.0474 1.1784
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5393 2.4184 2.3283 1.3766 1.2100 2.1716 2.1472 2.9101 3.3608 3.1700 2.8958
C2 1.5393 1.5418 2.3971 2.3787 2.4804 1.0933 1.0990 2.1809 2.2244 3.3408 2.8923
C3 2.4184 1.5418 1.5475 2.3928 3.5912 2.2394 2.2059 1.0969 1.0952 2.2313 2.2086
C4 2.3283 2.3971 1.5475 1.4550 3.4798 3.3480 2.9000 2.1833 2.2084 1.0942 1.0990
O5 1.3766 2.3787 2.3928 1.4550 2.2670 3.2248 2.9641 2.8722 3.3234 2.0663 2.0797
O6 1.2100 2.4804 3.5912 3.4798 2.2670 2.7515 2.9093 3.9706 4.5225 4.2418 3.9823
H7 2.1716 1.0933 2.2394 3.3480 3.2248 2.7515 1.7715 2.4504 2.8367 4.1670 3.9539
H8 2.1472 1.0990 2.2059 2.9000 2.9641 2.9093 1.7715 3.0748 2.4683 3.9566 2.9951
H9 2.9101 2.1809 1.0969 2.1833 2.8722 3.9706 2.4504 3.0748 1.7763 2.4334 3.0769
H10 3.3608 2.2244 1.0952 2.2084 3.3234 4.5225 2.8367 2.4683 1.7763 2.7985 2.4497
H11 3.1700 3.3408 2.2313 1.0942 2.0663 4.2418 4.1670 3.9566 2.4334 2.7985 1.7857
H12 2.8958 2.8923 2.2086 1.0990 2.0797 3.9823 3.9539 2.9951 3.0769 2.4497 1.7857
Maximum atom distance is 4.5225Å 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 103.429 C1 O5 C4 110.589
C2 C1 O5 109.199 C2 C1 O6 128.497
C2 C3 C4 101.782 C3 C4 O5 105.634
O5 C1 O6 122.303
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.001 C1 C2 H8 107.781
C2 C3 H9 110.351 C2 C3 H10 113.965
C3 C2 H7 115.333 C3 C2 H8 112.210
C3 C4 H11 114.172 C3 C4 H12 112.024
C4 C3 H9 110.143 C4 C3 H10 112.241
O5 C4 H11 107.459 O5 C4 H12 108.226
H7 C2 H8 107.810 H9 C3 H10 108.254
H11 C4 H12 109.022

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