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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/6-31G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
C1 0.0000 0.5730 0.0000   0.5607 -0.1179 0.0000
C2 -0.6021 -0.8152 0.0000   -0.9217 -0.4214 0.0000
C3 0.4507 -1.9203 0.0000   -1.7865 0.8363 0.0000
O4 -0.9609 1.5323 0.0000   1.3017 -1.2557 0.0000
O5 1.1816 0.8386 0.0000   1.0638 0.9836 0.0000
H6 -1.2635 -0.8868 0.8723   -1.1279 -1.0539 0.8723
H7 -1.2635 -0.8868 -0.8723   -1.1279 -1.0539 -0.8723
H8 -0.0276 -2.9038 0.0000   -2.8473 0.5707 0.0000
H9 1.0937 -1.8484 -0.8808   -1.5837 1.4507 -0.8808
H10 1.0937 -1.8484 0.8808   -1.5837 1.4507 0.8808
H11 -0.4899 2.3827 0.0000   2.2308 -0.9699 0.0000
Atom - Atom Distances (Å)
  C1 C2 C3 O4 O5 H6 H7 H8 H9 H10 H11
C1 1.5132 2.5338 1.3577 1.2110 2.1185 2.1185 3.4769 2.7991 2.7991 1.8749
C2 1.5132 1.5264 2.3747 2.4324 1.0970 1.0970 2.1662 2.1723 2.1723 3.1999
C3 2.5338 1.5264 3.7300 2.8541 2.1834 2.1834 1.0936 1.0929 1.0929 4.4047
O4 1.3577 2.3747 3.7300 2.2519 2.5893 2.5893 4.5331 4.0529 4.0529 0.9721
O5 1.2110 2.4324 2.8541 2.2519 3.1170 3.1170 3.9328 2.8291 2.8291 2.2756
H6 2.1185 1.0970 2.1834 2.5893 3.1170 1.7445 2.5212 3.0909 2.5457 3.4712
H7 2.1185 1.0970 2.1834 2.5893 3.1170 1.7445 2.5212 2.5457 3.0909 3.4712
H8 3.4769 2.1662 1.0936 4.5331 3.9328 2.5212 2.5212 1.7739 1.7739 5.3067
H9 2.7991 2.1723 1.0929 4.0529 2.8291 3.0909 2.5457 1.7739 1.7617 4.6028
H10 2.7991 2.1723 1.0929 4.0529 2.8291 2.5457 3.0909 1.7739 1.7617 4.6028
H11 1.8749 3.1999 4.4047 0.9721 2.2756 3.4712 3.4712 5.3067 4.6028 4.6028
Maximum atom distance is 5.3067Å 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 112.940 C2 C1 O4 111.504
C2 C1 O5 126.117 O4 C1 O5 122.379
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
C1 C2 H6 107.446 C1 C2 H7 107.446
C1 O4 H11 105.978 C2 C3 H8 110.452
C2 C3 H9 110.985 C2 C3 H10 110.985
C3 C2 H6 111.627 C3 C2 H7 111.627
H6 C2 H7 105.341 H8 C3 H9 108.451
H8 C3 H10 108.451 H9 C3 H10 107.406

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