Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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Other names |
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3-Hydroxypyridine; β-Hydroxypyridine; 3-Oxopyridine; 3-Pyridol; 3-Pyridone; pyridin-3-ol; |
INChI | INChIKey | SMILES | IUPAC name |
---|---|---|---|
InChI=1S/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H | GRFNBEZIAWKNCO-UHFFFAOYSA-N | OC1=CC=CN=C1 | pyridin-3-ol |
InChI=1/C5H5NO/c7-5-2-1-3-6-4-5/h1-4,7H | GRFNBEZIAWKNCO-UHFFFAOYNA-N | OC1=CC=CN=C1 | pyridin-3-ol |
State | Conformation |
---|---|
1A' | CS |
Property | Value | Uncertainty | units | Reference | Comment |
---|---|---|---|---|---|
Hfg(298.15K) | -43.70 | 1.70 | kJ mol-1 | webbook | |
Hfg(0K) | 1.70 | kJ mol-1 | webbook |
Mode Number | Symmetry | Frequency | Intensity | Comment | Description | ||||
---|---|---|---|---|---|---|---|---|---|
Fundamental(cm-1) | Harmonic(cm-1) | Reference | (km mol-1) | unc. | Reference |
A | B | C | reference | comment |
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Product of moments of inertia | ||||
---|---|---|---|---|
amu3Å6 | 0 | gm3 cm6 |
Point Group Cs
Description | Value | unc. | Connectivity | Reference | Comment | |||
---|---|---|---|---|---|---|---|---|
Atom 1 | Atom 2 | Atom 3 | Atom 4 |
Atom | x (Å) | y (Å) | z (Å) |
---|
Bond descriptions
Bond Type | Count |
---|---|
C:C | 4 |
C:N | 2 |
C-O | 1 |
H-C | 4 |
H-O | 1 |
Atom 1 | Atom 2 |
---|---|
N1 | C2 |
N1 | C6 |
C2 | C3 |
C2 | H8 |
C3 | C4 |
C3 | O7 |
C4 | C5 |
C4 | H9 |
C5 | C6 |
C5 | H10 |
C6 | H11 |
O7 | H12 |
Energy (cm-1) | Degeneracy | reference | description |
---|---|---|---|
0 | 1 | 1A' |
Ionization Energy | I.E. unc. | vertical I.E. | v.I.E. unc. | reference |
---|---|---|---|---|
9.500 | 0.100 | webbook |
State | Config | State description | Conf description | Exp. min. | Dipole (Debye) | Reference | comment | Point Group | Components | ||||
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
x | y | z | total | dipole | quadrupole | ||||||||
1 | 1 | 1A' | Cs | True | Cs | 2 | 3 |
State | Config | State description | Conf description | Exp. min. | Quadrupole (D Å) | Reference | comment | Point Group | Components | |||
---|---|---|---|---|---|---|---|---|---|---|---|---|
xx | yy | zz | dipole | quadrupole | ||||||||
1 | 1 | 1A' | Cs | True | Cs | 2 | 3 |
squib | reference | DOI |
---|---|---|
webbook | NIST Chemistry Webbook (http://webbook.nist.gov/chemistry) | 10.18434/T4D303 |
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