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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

CISD/3-21G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9010 -0.0015 0.0050   0.9010 0.0100 0.0073
C2 -0.0209 1.2148 0.1875   -0.0368 1.2148 0.1854
C3 -1.4019 0.6807 -0.2443   -1.4098 0.6624 -0.2490
C4 -1.3016 -0.8188 0.1394   -1.2915 -0.8350 0.1375
O5 0.1205 -1.1529 -0.0447   0.1353 -1.1513 -0.0424
O6 2.1063 -0.0345 -0.0772   2.1068 -0.0079 -0.0718
H7 0.3446 2.0507 -0.4022   0.3196 2.0542 -0.4048
H8 -0.0175 1.4959 1.2430   -0.0397 1.4977 1.2404
H9 -1.5158 0.7777 -1.3236   -1.5222 0.7561 -1.3288
H10 -2.2338 1.1755 0.2506   -2.2492 1.1475 0.2429
H11 -1.8817 -1.4738 -0.5018   -1.8616 -1.4985 -0.5041
H12 -1.5702 -0.9778 1.1830   -1.5607 -0.9957 1.1807
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5371 2.4147 2.3532 1.3919 1.2085 2.1649 2.1491 2.8659 3.3575 3.1888 2.9065
C2 1.5371 1.5424 2.4038 2.3833 2.4811 1.0863 1.0923 2.1701 2.2141 3.3417 2.8634
C3 2.4147 1.5424 1.5510 2.3916 3.5842 2.2253 2.1894 1.0896 1.0871 2.2223 2.1946
C4 2.3532 2.4038 1.5510 1.4724 3.5037 3.3522 2.8679 2.1760 2.2042 1.0848 1.0893
O5 1.3919 2.3833 2.3916 1.4724 2.2793 3.2312 2.9485 2.8356 3.3244 2.0787 2.0968
O6 1.2085 2.4811 3.5842 3.5037 2.2793 2.7491 2.9319 3.9158 4.5175 4.2610 3.9993
H7 2.1649 1.0863 2.2253 3.3522 3.2312 2.7491 1.7736 2.4353 2.8000 4.1700 3.9181
H8 2.1491 1.0923 2.1894 2.8679 2.9485 2.9319 1.7736 3.0575 2.4494 3.9165 2.9213
H9 2.8659 2.1701 1.0896 2.1760 2.8356 3.9158 2.4353 3.0575 1.7753 2.4246 3.0607
H10 3.3575 2.2141 1.0871 2.2042 3.3244 4.5175 2.8000 2.4494 1.7753 2.7765 2.4386
H11 3.1888 3.3417 2.2223 1.0848 2.0787 4.2610 4.1700 3.9165 2.4246 2.7765 1.7837
H12 2.9065 2.8634 2.1946 1.0893 2.0968 3.9993 3.9181 2.9213 3.0607 2.4386 1.7837
Maximum atom distance is 4.5175Å 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 103.283 C1 O5 C4 110.453
C2 C1 O5 108.814 C2 C1 O6 128.896
C2 C3 C4 101.984 C3 C4 O5 104.530
O5 C1 O6 122.287
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.037 C1 C2 H8 108.452
C2 C3 H9 109.885 C2 C3 H10 113.583
C3 C2 H7 114.567 C3 C2 H8 111.251
C3 C4 H11 113.764 C3 C4 H12 111.235
C4 C3 H9 109.746 C4 C3 H10 112.142
O5 C4 H11 107.796 O5 C4 H12 108.954
H7 C2 H8 108.995 H9 C3 H10 109.292
H11 C4 H12 110.259

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