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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

M06-2X/6-31G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.8829 -0.0036 0.0036   0.8829 0.0085 0.0059
C2 -0.0282 1.2037 0.1772   -0.0452 1.2036 0.1745
C3 -1.3959 0.6650 -0.2322   -1.4043 0.6453 -0.2372
C4 -1.2598 -0.8165 0.1361   -1.2488 -0.8334 0.1346
O5 0.1240 -1.1282 -0.0483   0.1396 -1.1265 -0.0456
O6 2.0762 -0.0287 -0.0741   2.0766 -0.0004 -0.0686
H7 0.3434 2.0414 -0.4121   0.3164 2.0450 -0.4155
H8 -0.0007 1.4921 1.2337   -0.0245 1.4945 1.2305
H9 -1.5376 0.7706 -1.3111   -1.5446 0.7466 -1.3168
H10 -2.2342 1.1446 0.2746   -2.2504 1.1143 0.2664
H11 -1.8424 -1.4855 -0.4984   -1.8205 -1.5116 -0.5001
H12 -1.5237 -0.9993 1.1841   -1.5129 -1.0177 1.1823
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12
C1 1.5225 2.3866 2.2956 1.3578 1.1960 2.1554 2.1286 2.8613 3.3329 3.1425 2.8595
C2 1.5225 1.5258 2.3664 2.3478 2.4517 1.0895 1.0955 2.1635 2.2089 3.3135 2.8467
C3 2.3866 1.5258 1.5327 2.3579 3.5443 2.2253 2.1862 1.0933 1.0907 2.2124 2.1892
C4 2.2956 2.3664 1.5327 1.4304 3.4342 3.3224 2.8495 2.1657 2.1941 1.0907 1.0961
O5 1.3578 2.3478 2.3579 1.4304 2.2407 3.1980 2.9198 2.8215 3.2910 2.0486 2.0616
O6 1.1960 2.4517 3.5443 3.4342 2.2407 2.7207 2.8874 3.9024 4.4808 4.2020 3.9350
H7 2.1554 1.0895 2.2253 3.3224 3.1980 2.7207 1.7688 2.4416 2.8142 4.1501 3.9090
H8 2.1286 1.0955 2.1862 2.8495 2.9198 2.8874 1.7688 3.0592 2.4554 3.9061 2.9205
H9 2.8613 2.1635 1.0933 2.1657 2.8215 3.9024 2.4416 3.0592 1.7719 2.4172 3.0592
H10 3.3329 2.2089 1.0907 2.1941 3.2910 4.4808 2.8142 2.4554 1.7719 2.7691 2.4348
H11 3.1425 3.3135 2.2124 1.0907 2.0486 4.2020 4.1501 3.9061 2.4172 2.7691 1.7801
H12 2.8595 2.8467 2.1892 1.0961 2.0616 3.9350 3.9090 2.9205 3.0592 2.4348 1.7801
Maximum atom distance is 4.4808Å 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 103.055 C1 O5 C4 110.812
C2 C1 O5 109.065 C2 C1 O6 128.402
C2 C3 C4 101.375 C3 C4 O5 105.401
O5 C1 O6 122.531
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 110.113 C1 C2 H8 107.676
C2 C3 H9 110.294 C2 C3 H10 114.145
C3 C2 H7 115.602 C3 C2 H8 111.972
C3 C4 H11 113.932 C3 C4 H12 111.694
C4 C3 H9 109.996 C4 C3 H10 112.430
O5 C4 H11 107.938 O5 C4 H12 108.652
H7 C2 H8 108.098 H9 C3 H10 108.453
H11 C4 H12 108.992

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