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Experimental data for H2CCCCH2 (Butatriene)

22 02 02 11 45
Other names
cumulene; 1,2,3-Butatriene;
INChI INChIKey SMILES IUPAC name
InChI=1S/C4H4/c1-3-4-2/h1-2H2 WHVXVDDUYCELKP-UHFFFAOYSA-N C=C=C=C
State Conformation
1Ag D2H
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     kJ mol-1  
Hfg(0K) enthalpy of formation     kJ mol-1  
Entropy (298.15K) entropy     J K-1 mol-1  
Integrated Heat Capacity (0 to 298.15K) integrated heat capacity     kJ mol-1  
Heat Capacity (298.15K) heat capacity 81.30 1.40 J K-1 mol-1 webbook
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
1 Ag 2995   1966Mil/Mat:173      
2 Ag 2079          
3 Ag 1430          
4 Ag 878          
5 Au 736          
6 B1u 2994          
7 B1u 1608          
8 B1u 1370          
9 B2g 878           assumed under nu4
10 B2g 544           moved from nu9 moved from nu9
11 B2u 3080          
12 B2u 1060          
13 B2u 215          
14 B3g 3059          
15 B3g             663 questionable
16 B3g 330          
17 B3u 854          
18 B3u 215           asssumed from nu13

vibrational zero-point energy: 12162.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for H2CCCCH2 (Butatriene).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment
4.90414 0.13197 0.12851 1976Hellwege(II/7) derived from structure

Calculated rotational constants for H2CCCCH2 (Butatriene).
Product of moments of inertia moments of inertia
57597.32amu3Å6   2.63736516985969E-115gm3 cm6
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