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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

BLYP/3-21G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.9149 0.0092 0.0054   -0.9149 -0.0058 0.0028
C2 -0.0314 1.2258 0.1892   0.0108 1.2265 0.1865
C3 -1.4184 0.6854 -0.2475   1.4077 0.7080 -0.2450
C4 -1.3200 -0.8226 0.1385   1.3329 -0.8006 0.1442
O5 0.1274 -1.1807 -0.0420   -0.1079 -1.1827 -0.0397
O6 2.1377 -0.0275 -0.0787   -2.1367 -0.0627 -0.0848
H7 0.3325 2.0780 -0.3993   -0.3654 2.0714 -0.4050
H8 -0.0294 1.5047 1.2583   0.0011 1.5077 1.2549
H9 -1.5318 0.7834 -1.3385   1.5226 0.8054 -1.3359
H10 -2.2617 1.1831 0.2515   2.2413 1.2205 0.2553
H11 -1.9055 -1.4839 -0.5129   1.9310 -1.4536 -0.5041
H12 -1.5949 -0.9865 1.1936   1.6074 -0.9576 1.2003
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5522 2.4425 2.3883 1.4277 1.2262 2.1870 2.1674 2.8968 3.3955 3.2330 2.9499
C2 1.5522 1.5513 2.4205 2.4228 2.5194 1.0978 1.1049 2.1865 2.2316 3.3686 2.8892
C3 2.4425 1.5513 1.5598 2.4320 3.6308 2.2423 2.2064 1.1012 1.0990 2.2391 2.2144
C4 2.3883 2.4205 1.5598 1.5019 3.5545 3.3814 2.8872 2.1922 2.2187 1.0975 1.1025
O5 1.4277 2.4228 2.4320 1.5019 2.3179 3.2846 2.9877 2.8795 3.3737 2.1086 2.1285
O6 1.2262 2.5194 3.6308 3.5545 2.3179 2.7918 2.9717 3.9635 4.5748 4.3193 4.0584
H7 2.1870 1.0978 2.2423 3.3814 3.2846 2.7918 1.7909 2.4564 2.8204 4.2081 3.9552
H8 2.1674 1.1049 2.2064 2.8872 2.9877 2.9717 1.7909 3.0856 2.4699 3.9482 2.9430
H9 2.8968 2.1865 1.1012 2.1922 2.8795 3.9635 2.4564 3.0856 1.7946 2.4416 3.0900
H10 3.3955 2.2316 1.0990 2.2187 3.3737 4.5748 2.8204 2.4699 1.7946 2.7971 2.4575
H11 3.2330 3.3686 2.2391 1.0975 2.1086 4.3193 4.2081 3.9482 2.4416 2.7971 1.8044
H12 2.9499 2.8892 2.2144 1.1025 2.1285 4.0584 3.9552 2.9430 3.0900 2.4575 1.8044
Maximum atom distance is 4.5748Å 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 103.814 C1 O5 C4 109.198
C2 C1 O5 108.719 C2 C1 O6 129.755
C2 C3 C4 102.159 C3 C4 O5 105.165
O5 C1 O6 121.522
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.053 C1 C2 H8 108.136
C2 C3 H9 109.874 C2 C3 H10 113.611
C3 C2 H7 114.577 C3 C2 H8 111.221
C3 C4 H11 113.700 C3 C4 H12 111.398
C4 C3 H9 109.735 C4 C3 H10 111.952
O5 C4 H11 107.406 O5 C4 H12 108.656
H7 C2 H8 108.793 H9 C3 H10 109.307
H11 C4 H12 110.205

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