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Computational Chemistry Comparison and Benchmark DataBase
Release 22 (May 2022) Standard Reference Database 101
National Institute of Standards and Technology
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You are here: Home > Geometry > Calculated > Calculated geometry OR Calculated > Geometry > Calculated geometry
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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 |
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Maximum atom distance is 5.5950Å
between atoms H11 and H12.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.