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Experimental data for C4H10O2 (1,3-Butanediol)

22 02 02 11 45
Other names
1,3-Butandiol; 1,3-Butanediol; 1,3-Butylene glycol; 1,3-Butylenglykol; 1,3-Dihydroxybutane; 1-Methyl-1,3-propanediol; β-Butylene glycol; Butane-1,3-diol; Methyltrimethylene glycol; beta-Butylene glycol;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 PUPZLCDOIYMWBV-UHFFFAOYSA-N C[C@@H](O)CCO Butane-1,3-diol
State Conformation
1A C1
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -433.04 2.93 kJ mol-1 webbook
Hfg(0K) enthalpy of formation   2.93 kJ mol-1 webbook
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference

Calculated vibrational frequencies for C4H10O2 (1,3-Butanediol).
Gas-phase IR spectra can be found in the NIST Chemistry Webbook here.
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
       

Calculated rotational constants for C4H10O2 (1,3-Butanediol).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of 1,3-Butanediol

Point Group C1


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4
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