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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

HSEh1PBE/cc-pVTZ


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8820 -0.0023 0.0029   -0.8818 -0.0173 0.0002
C2 -0.0260 1.1983 0.1660   0.0051 1.1989 0.1633
C3 -1.3960 0.6643 -0.2166   1.3851 0.6875 -0.2140
C4 -1.2585 -0.8151 0.1273   1.2718 -0.7933 0.1331
O5 0.1263 -1.1253 -0.0453   -0.1070 -1.1274 -0.0430
O6 2.0719 -0.0288 -0.0703   -2.0708 -0.0643 -0.0765
H7 0.3374 2.0281 -0.4355   -0.3705 2.0210 -0.4414
H8 0.0206 1.5053 1.2146   -0.0499 1.5076 1.2110
H9 -1.5657 0.7865 -1.2875   1.5560 0.8101 -1.2847
H10 -2.2219 1.1369 0.3126   2.2013 1.1753 0.3165
H11 -1.8313 -1.4742 -0.5227   1.8577 -1.4440 -0.5137
H12 -1.5332 -1.0208 1.1658   1.5468 -0.9918 1.1728
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5141 2.3836 2.2930 1.3545 1.1924 2.1473 2.1174 2.8773 3.3208 3.1312 2.8676
C2 1.5141 1.5194 2.3610 2.3382 2.4418 1.0874 1.0936 2.1571 2.2017 3.2978 2.8628
C3 2.3836 1.5194 1.5251 2.3557 3.5395 2.2164 2.1823 1.0912 1.0888 2.2037 2.1839
C4 2.2930 2.3610 1.5251 1.4295 3.4276 3.3087 2.8640 2.1591 2.1847 1.0886 1.0937
O5 1.3545 2.3382 2.3557 1.4295 2.2334 3.1844 2.9187 2.8392 3.2802 2.0449 2.0571
O6 1.1924 2.4418 3.5395 3.4276 2.2334 2.7152 2.8657 3.9215 4.4657 4.1867 3.9381
H7 2.1473 1.0874 2.2164 3.3087 3.1844 2.7152 1.7597 2.4267 2.8114 4.1202 3.9190
H8 2.1174 1.0936 2.1823 2.8640 2.9187 2.8657 1.7597 3.0486 2.4451 3.9147 2.9661
H9 2.8773 2.1571 1.0912 2.1591 2.8392 3.9215 2.4267 3.0486 1.7646 2.4013 3.0474
H10 3.3208 2.2017 1.0888 2.1847 3.2802 4.4657 2.8114 2.4451 1.7646 2.7691 2.4203
H11 3.1312 3.2978 2.2037 1.0886 2.0449 4.1867 4.1202 3.9147 2.4013 2.7691 1.7735
H12 2.8676 2.8628 2.1839 1.0937 2.0571 3.9381 3.9190 2.9661 3.0474 2.4203 1.7735
Maximum atom distance is 4.4657Å 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 103.588 C1 O5 C4 110.870
C2 C1 O5 109.067 C2 C1 O6 128.513
C2 C3 C4 101.702 C3 C4 O5 105.700
O5 C1 O6 122.419
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.185 C1 C2 H8 107.483
C2 C3 H9 110.370 C2 C3 H10 114.146
C3 C2 H7 115.477 C3 C2 H8 112.244
C3 C4 H11 113.902 C3 C4 H12 111.957
C4 C3 H9 110.123 C4 C3 H10 112.321
O5 C4 H11 107.833 O5 C4 H12 108.492
H7 C2 H8 107.577 H9 C3 H10 108.083
H11 C4 H12 108.721

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