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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

BLYP/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8995 0.0012 0.0031   0.8994 0.0132 0.0053
C2 -0.0244 1.2157 0.1608   -0.0410 1.2155 0.1583
C3 -1.4174 0.6766 -0.2092   -1.4258 0.6571 -0.2140
C4 -1.2864 -0.8259 0.1237   -1.2756 -0.8428 0.1221
O5 0.1298 -1.1487 -0.0442   0.1452 -1.1469 -0.0416
O6 2.1040 -0.0291 -0.0676   2.1044 -0.0010 -0.0623
H7 0.3317 2.0404 -0.4620   0.3055 2.0438 -0.4653
H8 0.0299 1.5450 1.2078   0.0062 1.5476 1.2048
H9 -1.6068 0.8109 -1.2806   -1.6142 0.7868 -1.2862
H10 -2.2363 1.1497 0.3418   -2.2523 1.1204 0.3340
H11 -1.8520 -1.4807 -0.5453   -1.8306 -1.5064 -0.5470
H12 -1.5652 -1.0480 1.1627   -1.5540 -1.0666 1.1609
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5341 2.4226 2.3403 1.3845 1.2070 2.1673 2.1426 2.9300 3.3567 3.1729 2.9190
C2 1.5341 1.5388 2.4005 2.3782 2.4762 1.0931 1.0989 2.1784 2.2203 3.3330 2.9159
C3 2.4226 1.5388 1.5445 2.3984 3.5942 2.2323 2.2038 1.0963 1.0946 2.2262 2.2086
C4 2.3403 2.4005 1.5445 1.4622 3.4881 3.3433 2.9205 2.1803 2.2030 1.0937 1.0985
O5 1.3845 2.3782 2.3984 1.4622 2.2697 3.2227 2.9721 2.8955 3.3212 2.0709 2.0833
O6 1.2070 2.4762 3.5942 3.4881 2.2697 2.7531 2.8993 3.9934 4.5162 4.2409 4.0019
H7 2.1673 1.0931 2.2323 3.3433 3.2227 2.7531 1.7677 2.4371 2.8345 4.1441 3.9719
H8 2.1426 1.0989 2.2038 2.9205 2.9721 2.8993 1.7677 3.0675 2.4580 3.9711 3.0447
H9 2.9300 2.1784 1.0963 2.1803 2.8955 3.9934 2.4371 3.0675 1.7730 2.4191 3.0703
H10 3.3567 2.2203 1.0946 2.2030 3.3212 4.5162 2.8345 2.4580 1.7730 2.8025 2.4401
H11 3.1729 3.3330 2.2262 1.0937 2.0709 4.2409 4.1441 3.9711 2.4191 2.8025 1.7852
H12 2.9190 2.9159 2.2086 1.0985 2.0833 4.0019 3.9719 3.0447 3.0703 2.4401 1.7852
Maximum atom distance is 4.5162Å 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 104.072 C1 O5 C4 110.563
C2 C1 O5 109.037 C2 C1 O6 128.821
C2 C3 C4 102.255 C3 C4 O5 105.788
O5 C1 O6 122.141
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.035 C1 C2 H8 107.782
C2 C3 H9 110.391 C2 C3 H10 113.881
C3 C2 H7 114.974 C3 C2 H8 112.256
C3 C4 H11 114.003 C3 C4 H12 112.268
C4 C3 H9 110.146 C4 C3 H10 112.054
O5 C4 H11 107.365 O5 C4 H12 108.048
H7 C2 H8 107.497 H9 C3 H10 108.043
H11 C4 H12 109.047

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