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Geometry for C4H8O2 (Butanoic acid) 1A C1

1910171554
InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6) INChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-N

B97D3/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1805 -0.1378 0.1082   -1.1785 -0.1497 0.1136
C2 -0.2414 -0.2031 0.6261   0.2438 -0.1741 0.6339
C3 -1.2626 0.1026 -0.4941   1.2614 0.0999 -0.4977
C4 -2.7089 0.0019 0.0048   2.7086 0.0397 0.0051
O5 1.6194 1.1578 0.0170   -1.6353 1.1350 -0.0304
O6 1.8636 -1.0851 -0.2367   -1.8482 -1.1196 -0.1926
H7 -0.4051 -1.2147 1.0197   0.4212 -1.1665 1.0684
H8 -0.3687 0.5194 1.4456   0.3605 0.5829 1.4233
H9 -1.1008 -0.6032 -1.3239   1.1100 -0.6413 -1.2981
H10 -1.0680 1.1109 -0.8897   1.0531 1.0884 -0.9341
H11 -3.4210 0.2206 -0.8041   3.4181 0.2351 -0.8120
H12 -2.9282 -1.0078 0.3838   2.9417 -0.9506 0.4249
H13 -2.8965 0.7151 0.8220   2.8857 0.7881 0.7925
H14 2.5195 1.0971 -0.3660   -2.5342 1.0462 -0.4107
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5147 2.5276 3.8933 1.3710 1.2178 2.1224 2.1495 2.7334 2.7587 4.7047 4.2088 4.2259 1.8823
C2 1.5147 1.5463 2.5527 2.3846 2.4400 1.0977 1.0999 2.1682 2.1697 3.5121 2.8151 2.8162 3.2090
C3 2.5276 1.5463 1.5333 3.1114 3.3541 2.1822 2.1760 1.1013 1.1005 2.1837 2.1859 2.1856 3.9128
C4 3.8933 2.5527 1.5333 4.4800 4.7061 2.7961 2.7965 2.1720 2.1732 1.0996 1.1006 1.1007 5.3547
O5 1.3710 2.3846 3.1114 4.4800 2.2704 3.2761 2.5300 3.5070 2.8366 5.1921 5.0503 4.6084 0.9801
O6 1.2178 2.4400 3.3541 4.7061 2.2704 2.5965 3.2230 3.1940 3.7206 5.4729 4.8324 5.1980 2.2823
H7 2.1224 1.0977 2.1822 2.7961 3.2761 2.5965 1.7861 2.5200 3.0812 3.8055 2.6103 3.1576 3.9772
H8 2.1495 1.0999 2.1760 2.7965 2.5300 3.2230 1.7861 3.0767 2.5085 3.8035 3.1640 2.6109 3.4579
H9 2.7334 2.1682 1.1013 2.1720 3.5070 3.1940 2.5200 3.0767 1.7685 2.5163 2.5336 3.0930 4.1128
H10 2.7587 2.1697 1.1005 2.1732 2.8366 3.7206 3.0812 2.5085 1.7685 2.5173 3.0938 2.5357 3.6255
H11 4.7047 3.5121 2.1837 1.0996 5.1921 5.4729 3.8055 3.8035 2.5163 2.5173 1.7785 1.7787 6.0207
H12 4.2088 2.8151 2.1859 1.1006 5.0503 4.8324 2.6103 3.1640 2.5336 3.0938 1.7785 1.7780 5.8882
H13 4.2259 2.8162 2.1856 1.1007 4.6084 5.1980 3.1576 2.6109 3.0930 2.5357 1.7787 1.7780 5.5579
H14 1.8823 3.2090 3.9128 5.3547 0.9801 2.2823 3.9772 3.4579 4.1128 3.6255 6.0207 5.8882 5.5579
Maximum atom distance is 6.0207Å between atoms H11 and H14.
picture of Butanoic acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 111.326 C2 C1 O5 111.350
C2 C1 O6 126.147 C2 C3 C4 111.978
O5 C1 O6 122.460
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 107.594 C1 C2 H8 109.574
C1 O5 H14 105.158 C2 C3 H9 108.792
C2 C3 H10 108.954 C3 C2 H7 110.090
C3 C2 H8 109.477 C3 C4 H11 111.003
C3 C4 H12 111.115 C3 C4 H13 111.085
C4 C3 H9 109.975 C4 C3 H10 110.119
H7 C2 H8 108.726 H9 C3 H10 106.876
H11 C4 H12 107.863 H11 C4 H13 107.876
H12 C4 H13 107.748

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