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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

PBEPBEultrafine/6-31G*


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1953 -0.1485 0.0723   1.1933 0.1668 0.0662
C2 -0.2350 -0.4265 0.4882   -0.2407 0.4419 0.4715
C3 -1.2775 0.2574 -0.4206   -1.2739 -0.2901 -0.4100
C4 -2.7137 -0.0562 0.0112   -2.7142 0.0209 0.0097
O5 1.4803 1.1910 0.1276   1.4958 -1.1656 0.1730
O6 2.0193 -0.9765 -0.2835   2.0064 0.9913 -0.3215
H7 -0.3678 -1.5203 0.4847   -0.3878 1.5329 0.4258
H8 -0.3707 -0.0707 1.5271   -0.3719 0.1247 1.5234
H9 -1.1201 -0.0735 -1.4640   -1.1206 0.0023 -1.4655
H10 -1.1045 1.3478 -0.4072   -1.0866 -1.3769 -0.3547
H11 -3.4448 0.4378 -0.6511   -3.4386 -0.5078 -0.6328
H12 -2.9140 -1.1419 -0.0184   -2.9288 1.1020 -0.0616
H13 -2.9062 0.2907 1.0421   -2.9024 -0.2884 1.0533
H14 2.4167 1.2577 -0.1722   2.4331 -1.2316 -0.1242
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5153 2.5539 3.9106 1.3705 1.2212 2.1202 2.1389 2.7798 2.7853 4.7326 4.2287 4.2375 1.8785
C2 1.5153 1.5429 2.5512 2.3851 2.4454 1.1018 1.1065 2.1724 2.1693 3.5139 2.8188 2.8207 3.2101
C3 2.5539 1.5429 1.5321 2.9627 3.5229 2.1926 2.1734 1.1059 1.1041 2.1869 2.1904 2.1893 3.8353
C4 3.9106 2.5512 1.5321 4.3771 4.8307 2.8056 2.7907 2.1717 2.1762 1.1032 1.1044 1.1046 5.2992
O5 1.3705 2.3851 2.9627 4.3771 2.2711 3.3006 2.6413 3.3006 2.6442 5.0428 4.9773 4.5704 0.9855
O6 1.2212 2.4454 3.5229 4.8307 2.2711 2.5659 3.1323 3.4735 3.8957 5.6561 4.9432 5.2559 2.2721
H7 2.1202 1.1018 2.1926 2.8056 3.3006 2.5659 1.7855 2.5410 3.0926 3.8200 2.6229 3.1677 3.9878
H8 2.1389 1.1065 2.1734 2.7907 2.6413 3.1323 1.7855 3.0836 2.5085 3.8018 3.1630 2.6067 3.5245
H9 2.7798 2.1724 1.1059 2.1717 3.3006 3.4735 2.5410 3.0836 1.7712 2.5152 2.5396 3.0990 3.9938
H10 2.7853 2.1693 1.1041 2.1762 2.6442 3.8957 3.0926 2.5085 1.7712 2.5228 3.1022 2.5425 3.5302
H11 4.7326 3.5139 2.1869 1.1032 5.0428 5.6561 3.8200 3.8018 2.5152 2.5228 1.7825 1.7829 5.9379
H12 4.2287 2.8188 2.1904 1.1044 4.9773 4.9432 2.6229 3.1630 2.5396 3.1022 1.7825 1.7824 5.8480
H13 4.2375 2.8207 2.1893 1.1046 4.5704 5.2559 3.1677 2.6067 3.0990 2.5425 1.7829 1.7824 5.5447
H14 1.8785 3.2101 3.8353 5.2992 0.9855 2.2721 3.9878 3.5245 3.9938 3.5302 5.9379 5.8480 5.5447
Maximum atom distance is 5.9379Å 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 113.252 C2 C1 O5 111.377
C2 C1 O6 126.331 C2 C3 C4 112.129
O5 C1 O6 122.290
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 107.158 C1 C2 H8 108.327
C1 O5 H14 104.565 C2 C3 H9 109.084
C2 C3 H10 108.951 C3 C2 H7 110.900
C3 C2 H8 109.128 C3 C4 H11 111.123
C3 C4 H12 111.325 C3 C4 H13 111.230
C4 C3 H9 109.760 C4 C3 H10 110.217
H7 C2 H8 107.905 H9 C3 H10 106.534
H11 C4 H12 107.692 H11 C4 H13 107.709
H12 C4 H13 107.582

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