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Geometry for C5H5NO (2-Pyridinol) 1A' CS

1910171554
InChI=1S/C5H5NO/c7-5-3-1-2-4-6-5/h1-4H,(H,6,7) INChIKey=UBQKCCHYAOITMY-UHFFFAOYSA-N

B1B95/6-31G(2df,p)


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.1761 0.2965 0.0000   0.2596 -1.1848 0.0000
C2 0.0000 0.9000 0.0000   0.8995 -0.0281 0.0000
C3 1.2236 0.2289 0.0000   0.2671 1.2159 0.0000
C4 1.1905 -1.1499 0.0000   -1.1121 1.2259 0.0000
C5 -0.0362 -1.8088 0.0000   -1.8090 0.0203 0.0000
C6 -1.1828 -1.0372 0.0000   -1.0737 -1.1498 0.0000
O7 -0.0012 2.2426 0.0000   2.2415 -0.0714 0.0000
H8 2.1472 0.7917 0.0000   0.8585 2.1213 0.0000
H9 2.1168 -1.7131 0.0000   -1.6460 2.1693 0.0000
H10 -0.0970 -2.8889 0.0000   -2.8905 -0.0066 0.0000
H11 -2.1636 -1.5037 0.0000   -1.5707 -2.1155 0.0000
H12 -0.9314 2.4993 0.0000   2.4689 -1.0091 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12
N1 1.3219 2.4007 2.7736 2.3940 1.3337 2.2733 3.3599 3.8576 3.3632 2.0533 2.2163
C2 1.3219 1.3956 2.3705 2.7090 2.2697 1.3427 2.1499 3.3628 3.7901 3.2340 1.8507
C3 2.4007 1.3956 1.3792 2.3957 2.7192 2.3570 1.0815 2.1375 3.3859 3.8046 3.1303
C4 2.7736 2.3705 1.3792 1.3925 2.3760 3.5957 2.1645 1.0841 2.1637 3.3727 4.2212
C5 2.3940 2.7090 2.3957 1.3925 1.3820 4.0516 3.3955 2.1551 1.0818 2.1491 4.4001
C6 1.3337 2.2697 2.7192 2.3760 1.3820 3.4862 3.7992 3.3681 2.1466 1.0861 3.5454
O7 2.2733 1.3427 2.3570 3.5957 4.0516 3.4862 2.5924 4.4870 5.1324 4.3256 0.9649
H8 3.3599 2.1499 1.0815 2.1645 3.3955 3.7992 2.5924 2.5050 4.3108 4.8838 3.5204
H9 3.8576 3.3628 2.1375 1.0841 2.1551 3.3681 4.4870 2.5050 2.5066 4.2855 5.1995
H10 3.3632 3.7901 3.3859 2.1637 1.0818 2.1466 5.1324 4.3108 2.5066 2.4879 5.4524
H11 2.0533 3.2340 3.8046 3.3727 2.1491 1.0861 4.3256 4.8838 4.2855 2.4879 4.1884
H12 2.2163 1.8507 3.1303 4.2212 4.4001 3.5454 0.9649 3.5204 5.1995 5.4524 4.1884
Maximum atom distance is 5.4524Å between atoms H10 and H12.
picture of 2-Pyridinol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 124.096 N1 C2 O7 117.111
N1 C6 C5 123.649 C2 N1 C6 117.453
C2 C3 C4 117.363 C3 C2 O7 118.792
C3 C4 C5 119.619 C4 C5 C6 117.821
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C6 H11 115.729 C2 C3 H8 119.900
C2 O7 H12 105.476 C3 C4 H9 119.924
C4 C3 H8 122.737 C4 C5 H10 121.460
C5 C4 H9 120.458 C5 C6 H11 120.622
C6 C5 H10 120.719

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