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Geometry for C5H5NO (3-Pyridinol) 1A' CS

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

MP2/6-31+G**


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
N1 -1.2123 -1.1620 0.0000   -1.1446 -1.2287 0.0000
C2 -1.1885 0.1793 0.0000   0.1962 -1.1859 0.0000
C3 0.0000 0.9251 0.0000   0.9250 0.0132 0.0000
C4 1.2207 0.2422 0.0000   0.2248 1.2240 0.0000
C5 1.1965 -1.1523 0.0000   -1.1693 1.1800 0.0000
C6 -0.0393 -1.8140 0.0000   -1.8133 -0.0651 0.0000
O7 0.0246 2.2923 0.0000   2.2917 0.0572 0.0000
H8 -2.1514 0.6864 0.0000   0.7170 -2.1414 0.0000
H9 2.1477 0.8023 0.0000   0.7716 2.1589 0.0000
H10 2.1194 -1.7187 0.0000   -1.7487 2.0947 0.0000
H11 -0.0862 -2.8972 0.0000   -2.8957 -0.1274 0.0000
H12 -0.8765 2.6417 0.0000   2.6539 -0.8388 0.0000
Atom - Atom Distances (Å)
  N1 C2 C3 C4 C5 C6 O7 H8 H9 H10 H11 H12
N1 1.3415 2.4137 2.8091 2.4088 1.3420 3.6691 2.0733 3.8920 3.3779 2.0686 3.8185
C2 1.3415 1.4032 2.4100 2.7316 2.3009 2.4365 1.0882 3.3939 3.8138 3.2680 2.4821
C3 2.4137 1.4032 1.3988 2.3974 2.7394 1.3674 2.1646 2.1512 3.3885 3.8233 1.9274
C4 2.8091 2.4100 1.3988 1.3947 2.4115 2.3735 3.4012 1.0831 2.1570 3.4005 3.1869
C5 2.4088 2.7316 2.3974 1.3947 1.4017 3.6385 3.8196 2.1738 1.0829 2.1656 4.3235
C6 1.3420 2.3009 2.7394 2.4115 1.4017 4.1068 3.2731 3.4099 2.1608 1.0842 4.5337
O7 3.6691 2.4365 1.3674 2.3735 3.6385 4.1068 2.7043 2.5938 4.5251 5.1907 0.9665
H8 2.0733 1.0882 2.1646 3.4012 3.8196 3.2731 2.7043 4.3006 4.9014 4.1361 2.3342
H9 3.8920 3.3939 2.1512 1.0831 2.1738 3.4099 2.5938 4.3006 2.5212 4.3216 3.5397
H10 3.3779 3.8138 3.3885 2.1570 1.0829 2.1608 4.5251 4.9014 2.5212 2.5007 5.2905
H11 2.0686 3.2680 3.8233 3.4005 2.1656 1.0842 5.1907 4.1361 4.3216 2.5007 5.5950
H12 3.8185 2.4821 1.9274 3.1869 4.3235 4.5337 0.9665 2.3342 3.5397 5.2905 5.5950
Maximum atom distance is 5.5950Å between atoms H11 and H12.
picture of 3-Pyridinol
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 C3 123.124 N1 C6 C5 122.768
C2 N1 C6 118.051 C2 C3 C4 118.664
C2 C3 O7 123.139 C3 C4 C5 118.233
C4 C3 O7 118.197 C4 C5 C6 119.160
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
N1 C2 H8 116.762 N1 C6 H11 116.584
C3 C2 H8 120.114 C3 C4 H9 119.631
C3 O7 H12 110.166 C4 C5 H10 120.544
C5 C4 H9 122.137 C5 C6 H11 120.648
C6 C5 H10 120.296

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