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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

wB97X-D/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8834 -0.0023 0.0031   -0.8833 -0.0169 0.0006
C2 -0.0297 1.2053 0.1701   0.0092 1.2060 0.1671
C3 -1.4019 0.6637 -0.2222   1.3914 0.6863 -0.2199
C4 -1.2584 -0.8212 0.1312   1.2714 -0.7999 0.1368
O5 0.1278 -1.1277 -0.0473   -0.1090 -1.1297 -0.0448
O6 2.0793 -0.0267 -0.0711   -2.0784 -0.0613 -0.0769
H7 0.3320 2.0380 -0.4346   -0.3644 2.0311 -0.4406
H8 0.0071 1.5131 1.2218   -0.0356 1.5157 1.2180
H9 -1.5651 0.7818 -1.2979   1.5556 0.8045 -1.2954
H10 -2.2341 1.1364 0.3037   2.2141 1.1740 0.3072
H11 -1.8325 -1.4877 -0.5143   1.8584 -1.4584 -0.5054
H12 -1.5257 -1.0198 1.1756   1.5390 -0.9915 1.1825
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5231 2.3910 2.2965 1.3564 1.1985 2.1583 2.1330 2.8814 3.3326 3.1385 2.8660
C2 1.5231 1.5265 2.3702 2.3483 2.4544 1.0907 1.0965 2.1660 2.2096 3.3122 2.8636
C3 2.3910 1.5265 1.5331 2.3621 3.5523 2.2226 2.1890 1.0943 1.0921 2.2134 2.1917
C4 2.2965 2.3702 1.5331 1.4308 3.4369 3.3202 2.8705 2.1693 2.1941 1.0911 1.0963
O5 1.3564 2.3483 2.3621 1.4308 2.2408 3.1957 2.9323 2.8418 3.2906 2.0471 2.0594
O6 1.1985 2.4544 3.5523 3.4369 2.2408 2.7292 2.8874 3.9294 4.4832 4.1993 3.9417
H7 2.1583 1.0907 2.2226 3.3202 3.1957 2.7292 1.7677 2.4335 2.8183 4.1378 3.9235
H8 2.1330 1.0965 2.1890 2.8705 2.9323 2.8874 1.7677 3.0586 2.4511 3.9246 2.9609
H9 2.8814 2.1660 1.0943 2.1693 2.8418 3.9294 2.4335 3.0586 1.7715 2.4158 3.0603
H10 3.3326 2.2096 1.0921 2.1941 3.2906 4.4832 2.8183 2.4511 1.7715 2.7778 2.4313
H11 3.1385 3.3122 2.2134 1.0911 2.0471 4.1993 4.1378 3.9246 2.4158 2.7778 1.7802
H12 2.8660 2.8636 2.1917 1.0963 2.0594 3.9417 3.9235 2.9609 3.0603 2.4313 1.7802
Maximum atom distance is 4.4832Å 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 103.263 C1 O5 C4 110.937
C2 C1 O5 109.143 C2 C1 O6 128.398
C2 C3 C4 101.550 C3 C4 O5 105.629
O5 C1 O6 122.458
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.228 C1 C2 H8 107.918
C2 C3 H9 110.385 C2 C3 H10 114.062
C3 C2 H7 115.240 C3 C2 H8 112.097
C3 C4 H11 113.954 C3 C4 H12 111.855
C4 C3 H9 110.187 C4 C3 H10 112.308
O5 C4 H11 107.771 O5 C4 H12 108.436
H7 C2 H8 107.838 H9 C3 H10 108.240
H11 C4 H12 108.943

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