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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 (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 |
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Maximum atom distance is 5.4524Å
between atoms H10 and H12.
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 |
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For information on specific bond angles or dihedrals
see the geometry comparison page in section
Comparisons > Geometry > Bonds, angles.