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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

CCD/6-31G(2df,p)


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8817 -0.0033 0.0050   0.8817 0.0088 0.0074
C2 -0.0300 1.2027 0.1831   -0.0469 1.2025 0.1807
C3 -1.3950 0.6624 -0.2399   -1.4033 0.6427 -0.2450
C4 -1.2548 -0.8158 0.1388   -1.2439 -0.8327 0.1370
O5 0.1280 -1.1278 -0.0471   0.1435 -1.1260 -0.0445
O6 2.0693 -0.0251 -0.0781   2.0697 0.0031 -0.0725
H7 0.3418 2.0465 -0.3943   0.3148 2.0503 -0.3974
H8 -0.0131 1.4798 1.2411   -0.0367 1.4819 1.2382
H9 -1.5249 0.7604 -1.3196   -1.5315 0.7369 -1.3252
H10 -2.2385 1.1416 0.2553   -2.2546 1.1114 0.2470
H11 -1.8358 -1.4902 -0.4889   -1.8138 -1.5161 -0.4910
H12 -1.5194 -0.9905 1.1861   -1.5089 -1.0089 1.1839
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5223 2.3847 2.2898 1.3548 1.1907 2.1570 2.1280 2.8512 3.3331 3.1368 2.8522
C2 1.5223 1.5279 2.3615 2.3472 2.4460 1.0879 1.0938 2.1653 2.2106 3.3112 2.8345
C3 2.3847 1.5279 1.5324 2.3582 3.5356 2.2262 2.1844 1.0918 1.0893 2.2113 2.1866
C4 2.2898 2.3615 1.5324 1.4297 3.4238 3.3206 2.8332 2.1643 2.1939 1.0891 1.0942
O5 1.3548 2.3472 2.3582 1.4297 2.2328 3.2004 2.9119 2.8136 3.2928 2.0452 2.0624
O6 1.1907 2.4460 3.5356 3.4238 2.2328 2.7159 2.8882 3.8828 4.4755 4.1910 3.9254
H7 2.1570 1.0879 2.2262 3.3206 3.2004 2.7159 1.7668 2.4484 2.8105 4.1544 3.8968
H8 2.1280 1.0938 2.1844 2.8332 2.9119 2.8882 1.7668 3.0594 2.4574 3.8905 2.8939
H9 2.8512 2.1653 1.0918 2.1643 2.8136 3.8828 2.4484 3.0594 1.7706 2.4190 3.0568
H10 3.3331 2.2106 1.0893 2.1939 3.2928 4.4755 2.8105 2.4574 1.7706 2.7645 2.4351
H11 3.1368 3.3112 2.2113 1.0891 2.0452 4.1910 4.1544 3.8905 2.4190 2.7645 1.7764
H12 2.8522 2.8345 2.1866 1.0942 2.0624 3.9254 3.8968 2.8939 3.0568 2.4351 1.7764
Maximum atom distance is 4.4755Å 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 102.856 C1 O5 C4 110.612
C2 C1 O5 109.199 C2 C1 O6 128.319
C2 C3 C4 101.011 C3 C4 O5 105.475
O5 C1 O6 122.481
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.349 C1 C2 H8 107.738
C2 C3 H9 110.383 C2 C3 H10 114.228
C3 C2 H7 115.633 C3 C2 H8 111.789
C3 C4 H11 113.954 C3 C4 H12 111.617
C4 C3 H9 109.993 C4 C3 H10 112.514
O5 C4 H11 107.811 O5 C4 H12 108.873
H7 C2 H8 108.156 H9 C3 H10 108.540
H11 C4 H12 108.896

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