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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

B2PLYP=FULL/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9010 -0.0024 0.0033   -0.9009 -0.0161 0.0008
C2 -0.0089 1.2135 0.1646   -0.0101 1.2138 0.1623
C3 -1.4089 0.6903 -0.2124   1.3988 0.7114 -0.2098
C4 -1.3221 -0.8145 0.1235   1.3340 -0.7939 0.1289
O5 0.1138 -1.1614 -0.0416   -0.0959 -1.1631 -0.0396
O6 2.1281 -0.0417 -0.0681   -2.1271 -0.0744 -0.0739
H7 0.3479 2.0328 -0.4617   -0.3776 2.0263 -0.4667
H8 0.0374 1.5470 1.2086   -0.0645 1.5486 1.2054
H9 -1.5888 0.8273 -1.2831   1.5796 0.8491 -1.2803
H10 -2.2162 1.1847 0.3328   2.1969 1.2191 0.3367
H11 -1.8823 -1.4584 -0.5525   1.9059 -1.4305 -0.5443
H12 -1.6002 -1.0309 1.1585   1.6125 -1.0041 1.1650
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5272 2.4212 2.3698 1.4018 1.2299 2.1596 2.1445 2.9228 3.3518 3.1899 2.9408
C2 1.5272 1.5414 2.4164 2.3870 2.4893 1.0912 1.0969 2.1775 2.2139 3.3411 2.9253
C3 2.4212 1.5414 1.5443 2.4035 3.6149 2.2250 2.2011 1.0943 1.0924 2.2264 2.2087
C4 2.3698 2.4164 1.5443 1.4864 3.5409 3.3523 2.9329 2.1784 2.2000 1.0888 1.0933
O5 1.4018 2.3870 2.4035 1.4864 2.3048 3.2302 2.9840 2.8975 3.3277 2.0818 2.0964
O6 1.2299 2.4893 3.6149 3.5409 2.3048 2.7618 2.9197 4.0059 4.5319 4.2808 4.0476
H7 2.1596 1.0912 2.2250 3.3523 3.2302 2.7618 1.7669 2.4246 2.8152 4.1437 3.9757
H8 2.1445 1.0969 2.2011 2.9329 2.9840 2.9197 1.7669 3.0612 2.4448 3.9774 3.0545
H9 2.9228 2.1775 1.0943 2.1784 2.8975 4.0059 2.4246 3.0612 1.7699 2.4176 3.0683
H10 3.3518 2.2139 1.0924 2.2000 3.3277 4.5319 2.8152 2.4448 1.7699 2.8074 2.4434
H11 3.1899 3.3411 2.2264 1.0888 2.0818 4.2808 4.1437 3.9774 2.4176 2.8074 1.7860
H12 2.9408 2.9253 2.2087 1.0933 2.0964 4.0476 3.9757 3.0545 3.0683 2.4434 1.7860
Maximum atom distance is 4.5319Å 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 104.186 C1 O5 C4 110.238
C2 C1 O5 109.093 C2 C1 O6 128.761
C2 C3 C4 103.089 C3 C4 O5 104.927
O5 C1 O6 122.142
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.018 C1 C2 H8 108.508
C2 C3 H9 110.251 C2 C3 H10 113.298
C3 C2 H7 114.294 C3 C2 H8 111.983
C3 C4 H11 114.350 C3 C4 H12 112.615
C4 C3 H9 110.126 C4 C3 H10 111.960
O5 C4 H11 106.857 O5 C4 H12 107.738
H7 C2 H8 107.709 H9 C3 H10 108.070
H11 C4 H12 109.865

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