CCCBDB listing of experimental data page 2

Other names
Benzonitrile; Cyanobenzene; Benzene, cyano-; Benzenenitrile; Fenylkyanid;

INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C7H5N/c8-6-7-4-2-1-3-5-7/h1-5H	JFDZBHWFFUWGJE-UHFFFAOYSA-N	N#CC1=CC=CC=C1	Benzonitrile

State	Conformation
¹A₁	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)	219.00		kJ mol^-1	webbook
Hfg(0K)			kJ 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
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
1	A₁	3081		1976Gre/Har:1279
2	A₁	3051
3	A₁	3033
4	A₁	2242
5	A₁	1602
6	A₁	1496
7	A₁	1193
8	A₁	1179
9	A₁	1029
10	A₁	1002
11	A₁	762
12	A₁	462
13	A₂	975		1976Gre/Har:1279
14	A₂	845
15	A₂	399
16	B₁	990		1976Gre/Har:1279
17	B₁	922
18	B₁	756
19	B₁	688
20	B₁	542
21	B₁	372
22	B₁	141
23	B₂	3087		1976Gre/Har:1279
24	B₂	3030
25	B₂	1591
26	B₂	1456
27	B₂	1378
28	B₂	1287
29	B₂	1154
30	B₂	1076
31	B₂	620
32	B₂	549
33	B₂	167

vibrational zero-point energy: 21078.5 cm^-1 (from fundamental vibrations)
Calculated vibrational frequencies for C₆H₅CN (phenyl cyanide).

Rotational Constants (cm^-1)

See section I.F.4 to change rotational constant units

A	B	C	reference	comment
0.18864	0.05160	0.04051	2008Woh/Sch:119

Calculated rotational constants for C₆H₅CN (phenyl cyanide).

Product of moments of inertia
1.215011E+07	amu³Å⁶		5.5634995171032E-113	gm³ cm⁶

Geometric Data
picture of phenyl cyanide

Point Group C_2v

Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.388	0.002	3	4			1976Hellwege(II/7)
rCC	1.396	0.002	4	6			1976Hellwege(II/7)
rCC	1.397	0.002	6	8			1976Hellwege(II/7)
rCC	1.451	0.002	2	3			1976Hellwege(II/7)
rCN	1.158	0.002	1	2			1976Hellwege(II/7)
rCH	1.080		4	9			1976Hellwege(II/7)
rCH	1.082	0.005	6	11			1976Hellwege(II/7)
rCH	1.080	0.005	8	13			1976Hellwege(II/7)
aCCC	121.62	0.15	4	3	5		1976Hellwege(II/7)
aCCC	119	0.15	3	4	6		1976Hellwege(II/7)
aCCC	120.06	0.15	4	6	8		1976Hellwege(II/7)
aCCC	120.05	0.15	6	8	7		1976Hellwege(II/7)
aHCC	120.36	0.5	6	4	9		1976Hellwege(II/7)
aHCC	120.01	0.5	4	6	11		1976Hellwege(II/7)

Cartesians

Atom	y (Å)	z (Å)
N1	0.0000	-3.1385
C2	0.0000	-1.9803
C3	0.0000	-0.5295
C4	1.2126	0.1451
C5	-1.2126	0.1451
C6	1.2105	1.5407
C7	-1.2105	1.5407
C8	0.0000	2.2390
H9	2.1455	-0.3995
H10	-2.1455	-0.3995
H11	2.1467	2.0834
H12	-2.1467	2.0834
H13	0.0000	3.3186

Atom - Atom Distances bond lengths

Distances in Å

	N1	C2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13
N1		1.1582	2.6090	3.5003	3.5003	4.8332	4.8332	5.3775	3.4793	3.4793	5.6459	5.6459	6.4571
C2	1.1582		1.4508	2.4470	2.4470	3.7233	3.7233	4.2193	2.6650	2.6650	4.5959	4.5959	5.2989
C3	2.6090	1.4508		1.3876	1.3876	2.3981	2.3981	2.7685	2.1494	2.1494	3.3817	3.3817	3.8481
C4	3.5003	2.4470	1.3876		2.4252	1.3956	2.7963	2.4197	1.0802	3.4020	2.1516	3.8784	3.3973
C5	3.5003	2.4470	1.3876	2.4252		2.7963	1.3956	2.4197	3.4020	1.0802	3.8784	2.1516	3.3973
C6	4.8332	3.7233	2.3981	1.3956	2.7963		2.4210	1.3975	2.1537	3.8765	1.0821	3.4008	2.1509
C7	4.8332	3.7233	2.3981	2.7963	1.3956	2.4210		1.3975	3.8765	2.1537	3.4008	1.0821	2.1509
C8	5.3775	4.2193	2.7685	2.4197	2.4197	1.3975	1.3975		3.4007	3.4007	2.1523	2.1523	1.0796
H9	3.4793	2.6650	2.1494	1.0802	3.4020	2.1537	3.8765	3.4007		4.2910	2.4829	4.9586	4.2927
H10	3.4793	2.6650	2.1494	3.4020	1.0802	3.8765	2.1537	3.4007	4.2910		4.9586	2.4829	4.2927
H11	5.6459	4.5959	3.3817	2.1516	3.8784	1.0821	3.4008	2.1523	2.4829	4.9586		4.2934	2.4767
H12	5.6459	4.5959	3.3817	3.8784	2.1516	3.4008	1.0821	2.1523	4.9586	2.4829	4.2934		2.4767
H13	6.4571	5.2989	3.8481	3.3973	3.3973	2.1509	2.1509	1.0796	4.2927	4.2927	2.4767	2.4767

Calculated geometries for C₆H₅CN (phenyl cyanide).

Experimental Bond Angles (degrees) from cartesians

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C2	C3	180.000	C2	C3	C4	119.088
C2	C3	C5	119.088	C3	C4	C6	119.002
C3	C4	H9	120.637	C3	C5	C7	119.002
C3	C5	H10	120.637	C4	C3	C5	121.823
C4	C6	C8	120.066	C4	C6	H11	120.014
C5	C7	C8	120.066	C5	C7	H12	120.014
C6	C4	H9	120.361	C6	C8	C7	120.041
C6	C8	H13	119.979	C7	C5	H10	120.361
C7	C8	H13	119.979	C8	C6	H11	119.921
C8	C7	H12	119.921

Bond descriptions

Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond

Bond Type	Count
C#N	1
C-C	1
C:C	6
H-C	5

Connectivity

Atom 1	Atom 2
N1	C2
C2	C3
C3	C4
C3	C5
C4	C6
C4	H9
C5	C7
C5	H10
C6	C8
C6	H11
C7	C8
C7	H12
C8	H13

Electronic energy levels (cm^-1)

Energy (cm^-1)	Degeneracy	reference	description
0	1		¹A₁

Ionization Energies (eV)

Ionization Energy	I.E. unc.	vertical I.E.	v.I.E. unc.	reference
9.730	0.010			webbook

Electron Affinity (eV)

Electron Affinity	unc.	reference
0.256	0.017	webbook

Dipole, Quadrupole and Polarizability
Electric dipole moment dipole

State	Config	State description	Conf description	Exp. min.	Dipole (Debye)				Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	x	y	z	total	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁	C_2v	True			4.515	4.515	2008Woh/Sch:119	MW ±0.0068 μ₀	C_2v	1	2

Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for C₆H₅CN (phenyl cyanide).
Electric quadrupole moment

State	Config	State description	Conf description	Exp. min.	Quadrupole (D Å)			Reference	comment	Point Group	Components
State	Config	State description	Conf description	Exp. min.	xx	yy	zz	Reference	comment	Point Group	dipole	quadrupole
1	1	¹A₁	C_2v	True						C_2v	1	2

Calculated electric quadrupole moments for C₆H₅CN (phenyl cyanide).
Electric dipole polarizability (Å³)

alpha	unc.	Reference
11.981		1998Gus/Rui:163

Calculated electric dipole polarizability for C₆H₅CN (phenyl cyanide).

References
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squib	reference	DOI
1976Gre/Har:1279	JHS Green, DJ Harrison "Vibrational Spectra of benzene derivative - XVII. Benzonitrile and substituted benzonitriles" Spectrochimica Acta 32A, 1279-1286, 1976	10.1016/0584-8539(76)80166-3
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
1998Gus/Rui:163	M Gussoni, R Rui, G Zerbi "Electronic and relaxation contribution to linear molecular polarizability. An analysis of the experimental values" J. Mol. Struct. 447 (1998) 163-215	10.1016/S0022-2860(97)00292-5
2008Woh/Sch:119	K Wohlfart, M Schnell, J-U Grabow, J Kupper "Precise dipole moment and quadrupole coupling constants of benzonitrile" J. Mol. Spec. 247 (2008) 119-121	10.1016/j.jms.2007.10.006
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Got a better number? Please email us at [email protected]

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Experimental data for C6H5CN (phenyl cyanide)

Experimental data for C₆H₅CN (phenyl cyanide)