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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

CCSD=FULL/Def2TZVPP


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8806 -0.0036 0.0043   -0.8805 -0.0181 0.0018
C2 -0.0268 1.1993 0.1751   0.0065 1.2000 0.1718
C3 -1.3932 0.6633 -0.2304   1.3827 0.6855 -0.2284
C4 -1.2588 -0.8123 0.1361   1.2717 -0.7911 0.1418
O5 0.1261 -1.1277 -0.0493   -0.1074 -1.1298 -0.0466
O6 2.0693 -0.0265 -0.0730   -2.0684 -0.0608 -0.0786
H7 0.3397 2.0309 -0.4144   -0.3720 2.0239 -0.4210
H8 0.0013 1.4858 1.2256   -0.0292 1.4889 1.2215
H9 -1.5370 0.7678 -1.3032   1.5278 0.7895 -1.3010
H10 -2.2237 1.1403 0.2793   2.2038 1.1776 0.2823
H11 -1.8358 -1.4767 -0.4965   1.8613 -1.4475 -0.4873
H12 -1.5189 -0.9941 1.1777   1.5318 -0.9656 1.1847
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5164 2.3812 2.2910 1.3549 1.1914 2.1464 2.1174 2.8547 3.3198 3.1304 2.8488
C2 1.5164 1.5227 2.3592 2.3428 2.4409 1.0833 1.0893 2.1569 2.2002 3.2991 2.8359
C3 2.3812 1.5227 1.5264 2.3556 3.5341 2.2152 2.1774 1.0874 1.0850 2.2014 2.1784
C4 2.2910 2.3592 1.5264 1.4325 3.4261 3.3080 2.8384 2.1554 2.1827 1.0837 1.0889
O5 1.3549 2.3428 2.3556 1.4325 2.2337 3.1868 2.9106 2.8162 3.2823 2.0423 2.0566
O6 1.1914 2.4409 3.5341 3.4261 2.2337 2.7094 2.8723 3.8923 4.4627 4.1872 3.9212
H7 2.1464 1.0833 2.2152 3.3080 3.1868 2.7094 1.7611 2.4305 2.8010 4.1283 3.8910
H8 2.1174 1.0893 2.1774 2.8384 2.9106 2.8723 1.7611 3.0457 2.4424 3.8881 2.9091
H9 2.8547 2.1569 1.0874 2.1554 2.8162 3.8923 2.4305 3.0457 1.7648 2.4037 3.0430
H10 3.3198 2.2002 1.0850 2.1827 3.2823 4.4627 2.8010 2.4424 1.7648 2.7570 2.4206
H11 3.1304 3.2991 2.2014 1.0837 2.0423 4.1872 4.1283 3.8881 2.4037 2.7570 1.7710
H12 2.8488 2.8359 2.1784 1.0889 2.0566 3.9212 3.8910 2.9091 3.0430 2.4206 1.7710
Maximum atom distance is 4.4627Å 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 103.165 C1 O5 C4 110.525
C2 C1 O5 109.229 C2 C1 O6 128.283
C2 C3 C4 101.384 C3 C4 O5 105.478
O5 C1 O6 122.487
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.197 C1 C2 H8 107.571
C2 C3 H9 110.337 C2 C3 H10 114.019
C3 C2 H7 115.400 C3 C2 H8 111.870
C3 C4 H11 113.931 C3 C4 H12 111.714
C4 C3 H9 109.966 C4 C3 H10 112.311
O5 C4 H11 107.711 O5 C4 H12 108.541
H7 C2 H8 108.309 H9 C3 H10 108.660
H11 C4 H12 109.206

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