return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry

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

MP2=FULL/6-311G**


Point group is C1
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 1.1787 -0.1457 0.0873   -1.1766 -0.1585 0.0925
C2 -0.2358 -0.3514 0.5560   0.2401 -0.3257 0.5697
C3 -1.2494 0.2121 -0.4468   1.2467 0.2115 -0.4544
C4 -2.6863 -0.0381 0.0010   2.6866 -0.0006 0.0035
O5 1.5115 1.1702 0.0957   -1.5277 1.1519 0.0484
O6 1.9382 -1.0086 -0.2847   -1.9238 -1.0461 -0.2451
H7 -0.3851 -1.4250 0.6878   0.4042 -1.3910 0.7441
H8 -0.3642 0.1465 1.5225   0.3607 0.2120 1.5156
H9 -1.0781 -0.2553 -1.4230   1.0829 -0.2967 -1.4113
H10 -1.0718 1.2845 -0.5673   1.0543 1.2757 -0.6176
H11 -3.4004 0.3637 -0.7225   3.3957 0.3820 -0.7351
H12 -2.8789 -1.1096 0.1075   2.8939 -1.0643 0.1528
H13 -2.8786 0.4375 0.9674   2.8713 0.5157 0.9504
H14 2.4156 1.2036 -0.2449   -2.4318 1.1591 -0.2936
Atom - Atom Distances (Å)
  C1 C2 C3 C4 O5 O6 H7 H8 H9 H10 H11 H12 H13 H14
C1 1.5042 2.5117 3.8674 1.3574 1.2083 2.1077 2.1274 2.7177 2.7456 4.6779 4.1705 4.1924 1.8604
C2 1.5042 1.5332 2.5321 2.3622 2.4218 1.0919 1.0947 2.1530 2.1533 3.4873 2.7861 2.7886 3.1763
C3 2.5117 1.5332 1.5257 2.9723 3.4172 2.1713 2.1601 1.0957 1.0937 2.1739 2.1702 2.1692 3.8020
C4 3.8674 2.5321 1.5257 4.3692 4.7339 2.7733 2.7823 2.1589 2.1630 1.0931 1.0940 1.0941 5.2565
O5 1.3574 2.3622 2.9723 4.3692 2.2526 3.2684 2.5695 3.3233 2.6694 5.0445 4.9471 4.5354 0.9667
O6 1.2083 2.4218 3.4172 4.7339 2.2526 2.5528 3.1467 3.3108 3.7945 5.5296 4.8341 5.1828 2.2635
H7 2.1077 1.0919 2.1713 2.7733 3.2684 2.5528 1.7795 2.5108 3.0640 3.7790 2.5798 3.1248 3.9526
H8 2.1274 1.0947 2.1601 2.7823 2.5695 3.1467 1.7795 3.0573 2.4826 3.7823 3.1470 2.5913 3.4595
H9 2.7177 2.1530 1.0957 2.1589 3.3233 3.3108 2.5108 3.0573 1.7616 2.5034 2.5130 3.0717 3.9651
H10 2.7456 2.1533 1.0937 2.1630 2.6694 3.7945 3.0640 2.4826 1.7616 2.5089 3.0746 2.5174 3.5031
H11 4.6779 3.4873 2.1739 1.0931 5.0445 5.5296 3.7790 3.7823 2.5034 2.5089 1.7697 1.7702 5.8957
H12 4.1705 2.7861 2.1702 1.0940 4.9471 4.8341 2.5798 3.1470 2.5130 3.0746 1.7697 1.7700 5.7885
H13 4.1924 2.7886 2.1692 1.0941 4.5354 5.1828 3.1248 2.5913 3.0717 2.5174 1.7702 1.7700 5.4850
H14 1.8604 3.1763 3.8020 5.2565 0.9667 2.2635 3.9526 3.4595 3.9651 3.5031 5.8957 5.7885 5.4850
Maximum atom distance is 5.8957Å 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 111.566 C2 C1 O5 111.174
C2 C1 O6 126.116 C2 C3 C4 111.741
O5 C1 O6 122.690
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H7 107.496 C1 C2 H8 108.861
C1 O5 H14 105.107 C2 C3 H9 108.822
C2 C3 H10 108.971 C3 C2 H7 110.481
C3 C2 H8 109.436 C3 C4 H11 111.149
C3 C4 H12 110.793 C3 C4 H13 110.702
C4 C3 H9 109.798 C4 C3 H10 110.245
H7 C2 H8 108.939 H9 C3 H10 107.140
H11 C4 H12 108.028 H11 C4 H13 108.063
H12 C4 H13 107.984

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