National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
NIST Standard Reference Database 101
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
XOlder CCCBDB versions
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers

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II.A.1. (XV.A.)

Listing of experimental data for C6H5 (phenyl)

Other names
InChI=1S/C6H5/c1-2-4-6-5-3-1/h1-5H CIUQDSCDWFSTQR-UHFFFAOYSA-N [C]1=CC=CC=C1 phenyl
State Conformation
2A1 C2V
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   2.50 kJ mol-1 1996Dav/Bie:2590
Hfg(0K) enthalpy of formation 352.70 2.50 kJ mol-1 1996Dav/Bie:2590
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 79.21   J K-1 mol-1 TRC
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency (cm-1) Frequency Reference Intensity (km mol-1) Int. unc. Intensity Reference Comment
1 A1 3086 2001Lap/Spa:10502      
2 A1 3072 2001Lap/Spa:10502      
3 A1 3037 2001Lap/Spa:10502      
4 A1 1497 2001Lap/Spa:10502      
5 A1 1439 2001Lap/Spa:10502      
6 A1 1151 2001Lap/Spa:10502      
7 A1 1028 2001Lap/Spa:10502      
8 A1 998 2001Lap/Spa:10502      
9 A1 973 2001Lap/Spa:10502      
10 A1 605 2001Lap/Spa:10502      
11 A2 945 2001Lap/Spa:10502       tentative
12 A2 816 2001Lap/Spa:10502       tentative
13 A2          
14 B1 990 2001Lap/Spa:10502      
15 B1 873 2001Lap/Spa:10502      
16 B1 703 2001Lap/Spa:10502      
17 B1 655 2001Lap/Spa:10502      
18 B1 415 2001Lap/Spa:10502      
19 B2 3070 2001Lap/Spa:10502      
20 B2 3060 2001Lap/Spa:10502      
21 B2 1593 2001Lap/Spa:10502      
22 B2 1432 2001Lap/Spa:10502      
23 B2 1310 2001Lap/Spa:10502      
24 B2 1281 2001Lap/Spa:10502      
25 B2 1159 2001Lap/Spa:10502      
26 B2 1060 2001Lap/Spa:10502      
27 B2 588 2001Lap/Spa:10502      

vibrational zero-point energy: 18418.0 cm-1
Calculated vibrational frequencies for C6H5 (phenyl).
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 C6H5 (phenyl).

Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of phenyl

Point Group C2v

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


Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å


Calculated geometries for C6H5 (phenyl).

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C:C 6
H-C 5


Atom 1 Atom 2
C1 C2
C1 C3
C2 C4
C2 H7
C3 C5
C3 H8
C4 C6
C4 H9
C5 C6
C5 H10
C6 H11
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 2   2A1
13700 2 VEEL

Ionization Energies (eV)

Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
8.320 0.040 8.670 0.020 1996Dav/Bie:2590

Electron Affinity (eV)

Electron Affinity unc. reference
1.097 0.004 1996Dav/Bie:2590
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
Calculated electric dipole moments for C6H5 (phenyl).
Electric quadrupole moment quadrupole
Calculated electric quadrupole moments for C6H5 (phenyl).

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squib reference DOI
1996Dav/Bie:2590 GE Davico, VM Bierbaum, CH DePuy, GB Ellison, RR Squires "The C-H Bond Energy of Benzene" JACS 1995, 117, 2590-2599 10.1021/ja00114a023
TRC Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994  

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