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Geometry for CH3CH2COOH (Propanoic Acid) 1A' CS

1910171554
InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5) INChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N

B3LYP/STO-3G


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5795 0.0000   0.5667 0.1211 0.0000
C2 -0.6005 -0.8674 0.0000   -0.7228 -0.7685 0.0000
C3 0.5131 -1.9502 0.0000   -2.0144 0.0943 0.0000
O4 -1.0570 1.5368 0.0000   1.7237 -0.7126 0.0000
O5 1.2055 0.9143 0.0000   0.6423 1.3700 0.0000
H6 -1.2475 -0.9759 0.8893   -0.6937 -1.4239 0.8893
H7 -1.2475 -0.9759 -0.8893   -0.6937 -1.4239 -0.8893
H8 0.0664 -2.9562 0.0000   -2.9048 -0.5527 0.0000
H9 1.1503 -1.8484 -0.8914   -2.0480 0.7387 -0.8914
H10 1.1503 -1.8484 0.8914   -2.0480 0.7387 0.8914
H11 -0.5355 2.4245 0.0000   2.4829 -0.0172 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5666 2.5813 1.4261 1.2512 2.1832 2.1832 3.5363 2.8307 2.8307 1.9211
C2 1.5666 1.5533 2.4472 2.5370 1.1051 1.1051 2.1926 2.1960 2.1960 3.2926
C3 2.5813 1.5533 3.8242 2.9470 2.2000 2.2000 1.1007 1.1004 1.1004 4.4987
O4 1.4261 2.4472 3.8242 2.3466 2.6722 2.6722 4.6313 4.1384 4.1384 1.0296
O5 1.2512 2.5370 2.9470 2.3466 3.2220 3.2220 4.0347 2.9035 2.9035 2.3048
H6 2.1832 1.1051 2.2000 2.6722 3.2220 1.7786 2.5374 3.1115 2.5516 3.5862
H7 2.1832 1.1051 2.2000 2.6722 3.2220 1.7786 2.5374 2.5516 3.1115 3.5862
H8 3.5363 2.1926 1.1007 4.6313 4.0347 2.5374 2.5374 1.7879 1.7879 5.4142
H9 2.8307 2.1960 1.1004 4.1384 2.9035 3.1115 2.5516 1.7879 1.7827 4.6792
H10 2.8307 2.1960 1.1004 4.1384 2.9035 2.5516 3.1115 1.7879 1.7827 4.6792
H11 1.9211 3.2926 4.4987 1.0296 2.3048 3.5862 3.5862 5.4142 4.6792 4.6792
Maximum atom distance is 5.4142Å between atoms H8 and H11.
picture of Propanoic Acid
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 C3 111.656 C2 C1 O4 109.625
C2 C1 O5 128.060 O4 C1 O5 122.315
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 108.365 C1 C2 H7 108.365
C1 O4 H11 101.731 C2 C3 H8 110.248
C2 C3 H9 110.528 C2 C3 H10 110.528
C3 C2 H6 110.570 C3 C2 H7 110.570
H6 C2 H7 107.168 H8 C3 H9 108.636
H8 C3 H10 108.636 H9 C3 H10 108.201

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