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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

MP2/6-31G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9050 -0.0019 0.0043   -0.9049 -0.0155 0.0019
C2 -0.0097 1.2204 0.1700   -0.0091 1.2208 0.1673
C3 -1.4128 0.6952 -0.2203   1.4028 0.7160 -0.2180
C4 -1.3330 -0.8144 0.1284   1.3448 -0.7939 0.1338
O5 0.1125 -1.1756 -0.0436   -0.0946 -1.1772 -0.0413
O6 2.1423 -0.0405 -0.0692   -2.1412 -0.0729 -0.0749
H7 0.3529 2.0429 -0.4562   -0.3824 2.0363 -0.4617
H8 0.0279 1.5498 1.2195   -0.0546 1.5519 1.2159
H9 -1.5808 0.8254 -1.2978   1.5718 0.8463 -1.2953
H10 -2.2273 1.1967 0.3166   2.2081 1.2308 0.3200
H11 -1.8990 -1.4632 -0.5446   1.9224 -1.4355 -0.5362
H12 -1.6083 -1.0196 1.1705   1.6203 -0.9927 1.1771
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5356 2.4307 2.3841 1.4170 1.2401 2.1675 2.1572 2.9256 3.3683 3.2092 2.9516
C2 1.5356 1.5481 2.4275 2.4086 2.5056 1.0955 1.1006 2.1860 2.2225 3.3588 2.9281
C3 2.4307 1.5481 1.5513 2.4202 3.6335 2.2337 2.2088 1.0983 1.0969 2.2361 2.2165
C4 2.3841 2.4275 1.5513 1.4998 3.5659 3.3686 2.9380 2.1873 2.2090 1.0928 1.0972
O5 1.4170 2.4086 2.4202 1.4998 2.3258 3.2537 3.0050 2.9059 3.3514 2.0928 2.1117
O6 1.2401 2.5056 3.6335 3.5659 2.3258 2.7735 2.9428 4.0151 4.5577 4.3107 4.0697
H7 2.1675 1.0955 2.2337 3.3686 3.2537 2.7735 1.7767 2.4351 2.8232 4.1679 3.9838
H8 2.1572 1.1006 2.2088 2.9380 3.0050 2.9428 1.7767 3.0740 2.4547 3.9879 3.0465
H9 2.9256 2.1860 1.0983 2.1873 2.9059 4.0151 2.4351 3.0740 1.7783 2.4302 3.0817
H10 3.3683 2.2225 1.0969 2.2090 3.3514 4.5577 2.8232 2.4547 1.7783 2.8150 2.4544
H11 3.2092 3.3588 2.2361 1.0928 2.0928 4.3107 4.1679 3.9879 2.4302 2.8150 1.7952
H12 2.9516 2.9281 2.2165 1.0972 2.1117 4.0697 3.9838 3.0465 3.0817 2.4544 1.7952
Maximum atom distance is 4.5577Å 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 104.043 C1 O5 C4 109.614
C2 C1 O5 109.253 C2 C1 O6 128.719
C2 C3 C4 103.111 C3 C4 O5 104.961
O5 C1 O6 122.024
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 109.802 C1 C2 H8 108.707
C2 C3 H9 110.228 C2 C3 H10 113.234
C3 C2 H7 114.243 C3 C2 H8 111.895
C3 C4 H11 114.373 C3 C4 H12 112.489
C4 C3 H9 110.101 C4 C3 H10 111.906
O5 C4 H11 106.595 O5 C4 H12 107.797
H7 C2 H8 107.998 H9 C3 H10 108.206
H11 C4 H12 110.115

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