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Geometry for C4H8O2 (Butanoic acid) 1A C1

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

LSDA/STO-3G


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.2069 -0.1589 0.0605   -1.2042 -0.1773 0.0636
C2 -0.2457 -0.5623 0.4006   0.2544 -0.5471 0.4159
C3 -1.2745 0.2626 -0.4001   1.2705 0.2728 -0.4058
C4 -2.7143 -0.0618 0.0242   2.7149 -0.0160 0.0285
O5 1.3355 1.2477 0.1607   -1.3563 1.2292 0.1256
O6 2.1698 -0.8924 -0.2588   -2.1543 -0.9350 -0.2367
H7 -0.3626 -1.6401 0.1957   0.3895 -1.6280 0.2404
H8 -0.4132 -0.4026 1.4820   0.4177 -0.3555 1.4928
H9 -1.1471 0.0587 -1.4775   1.1481 0.0378 -1.4774
H10 -1.0593 1.3335 -0.2388   1.0373 1.3440 -0.2737
H11 -3.4341 0.5359 -0.5550   3.4255 0.5778 -0.5659
H12 -2.9355 -1.1273 -0.1412   2.9540 -1.0817 -0.1077
H13 -2.8597 0.1580 1.0927   2.8551 0.2351 1.0908
H14 2.3343 1.3639 -0.0846   -2.3565 1.3221 -0.1237
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5454 2.5587 3.9226 1.4161 1.2518 2.1623 2.1690 2.8203 2.7299 4.7329 4.2588 4.2075 1.9003
C2 1.5454 1.5427 2.5468 2.4154 2.5255 1.1033 1.1059 2.1738 2.1598 3.5051 2.8014 2.7984 3.2560
C3 2.5587 1.5427 1.5357 2.8455 3.6354 2.1924 2.1741 1.1039 1.1042 2.1824 2.1812 2.1800 3.7862
C4 3.9226 2.5468 1.5357 4.2585 4.9622 2.8374 2.7453 2.1738 2.1807 1.1004 1.1006 1.1006 5.2471
O5 1.4161 2.4154 2.8455 4.2585 2.3350 3.3503 2.7436 3.2033 2.4294 4.8753 4.8962 4.4335 1.0350
O6 1.2518 2.5255 3.6354 4.9622 2.3350 2.6793 3.1531 3.6594 3.9220 5.7906 5.1120 5.3128 2.2690
H7 2.1623 1.1033 2.1924 2.8374 3.3503 2.6793 1.7856 2.5102 3.0849 3.8384 2.6450 3.2052 4.0467
H8 2.1690 1.1059 2.1741 2.7453 2.7436 3.1531 1.7856 3.0838 2.5284 3.7625 3.0857 2.5400 3.6226
H9 2.8203 2.1738 1.1039 2.1738 3.2033 3.6594 2.5102 3.0838 1.7797 2.5118 2.5279 3.0901 3.9703
H10 2.7299 2.1598 1.1042 2.1807 2.4294 3.9220 3.0849 2.5284 1.7797 2.5251 3.0960 2.5291 3.3972
H11 4.7329 3.5051 2.1824 1.1004 4.8753 5.7906 3.8384 3.7625 2.5118 2.5251 1.7850 1.7854 5.8465
H12 4.2588 2.8014 2.1812 1.1006 4.8962 5.1120 2.6450 3.0857 2.5279 3.0960 1.7850 1.7833 5.8292
H13 4.2075 2.7984 2.1800 1.1006 4.4335 5.3128 3.2052 2.5400 3.0901 2.5291 1.7854 1.7833 5.4605
H14 1.9003 3.2560 3.7862 5.2471 1.0350 2.2690 4.0467 3.6226 3.9703 3.3972 5.8465 5.8292 5.4605
Maximum atom distance is 5.8465Å 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 111.904 C2 C1 O5 109.213
C2 C1 O6 128.767 C2 C3 C4 111.650
O5 C1 O6 122.019
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 108.285 C1 C2 H8 108.655
C1 O5 H14 100.509 C2 C3 H9 109.321
C2 C3 H10 108.229 C3 C2 H7 110.812
C3 C2 H8 109.227 C3 C4 H11 110.681
C3 C4 H12 110.573 C3 C4 H13 110.481
C4 C3 H9 109.804 C4 C3 H10 110.319
H7 C2 H8 107.850 H9 C3 H10 107.408
H11 C4 H12 108.381 H11 C4 H13 108.424
H12 C4 H13 108.221

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