CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	-37.20	0.92	kJ mol^-1	webbook
Hfg(0K)		0.92	kJ mol^-1	webbook
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1
Heat Capacity (298.15K)	111.70		J K^-1 mol^-1	webbook
Barrier to Internal Rotation	20.5		kJ mol^-1	1970Kak/Rin:3803

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	A'	3099		1976Gre/Har:1265
2	A'	3081		1976Gre/Har:1265
3	A'	3081		1976Gre/Har:1265
4	A'	3043		1976Gre/Har:1265
5	A'	3034		1976Gre/Har:1265
6	A'	2806		1976Gre/Har:1265
7	A'	1728		1976Gre/Har:1265
8	A'	1614		1976Gre/Har:1265
9	A'	1603		1976Gre/Har:1265
10	A'	1492		1976Gre/Har:1265
11	A'	1460		1976Gre/Har:1265
12	A'	1387		1976Gre/Har:1265
13	A'	1314		1976Gre/Har:1265
14	A'	1276		1976Gre/Har:1265
15	A'	1202		1976Gre/Har:1265
16	A'	1168		1976Gre/Har:1265
17	A'	1158		1976Gre/Har:1265
18	A'	1074		1976Gre/Har:1265
19	A'	1026		1976Gre/Har:1265
20	A'	996		1976Gre/Har:1265
21	A'	825		1976Gre/Har:1265
22	A'	649		1976Gre/Har:1265
23	A'	617		1976Gre/Har:1265
24	A'	437		1976Gre/Har:1265
25	A'	224		1976Gre/Har:1265
26	A"	1003		1976Gre/Har:1265
27	A"	996		1976Gre/Har:1265
28	A"	978		1976Gre/Har:1265
29	A"	918		1976Gre/Har:1265
30	A"	852		1976Gre/Har:1265
31	A"	740		1976Gre/Har:1265
32	A"	688		1976Gre/Har:1265
33	A"	450		1976Gre/Har:1265
34	A"	400		1976Gre/Har:1265
35	A"	217		1976Gre/Har:1265
36	A"	111		1976Gre/Har:1265

Bond Type	Count
C:C	6
C-C	1
C=O	1
H-C	6

Atom 1	Atom 2
C1	C2
C1	C6
C1	C7
C2	C3
C2	H10
C3	C4
C3	H11
C4	C5
C4	H12
C5	C6
C5	H13
C6	H14
C7	O8
C7	H9

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	¹A^'	C_s	True	2.906	1.188		3.140	2005Des/Psz:1708	x=a, y=b	C_s	2	3

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Experimental > One molecule all properties

Atom 1	Atom 2
C1	C2
C1	C6
C1	C7
C2	C3
C2	H10
C3	C4
C3	H11
C4	C5
C4	H12
C5	C6
C5	H13
C6	H14
C7	O8
C7	H9

squib	reference	DOI
1970Kak/Rin:3803	RK Kakar, EA Rinehart, CR Quade, T Kojima "Microwave Spectrum of Benzaldehyde" J. Chem. Phys. 52(7), 3803, 1970	10.1063/1.1673561
1976Gre/Har:1265	JHS Green, DJ Harrison "VIBRATIONAL-SPECTRA OF BENZENE-DERIVATIVES .16. BENZALDEHYDE AND MONOSUBSTITUTED BENZALDEHYDES" Spectrochimica Acta A 32(6) 1265-1277, 1976	10.1016/0584-8539(76)80165-1
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
2005Des/Psz:1708	O Desyatnyk, L Pszczolkowski, S Thorwirth, TM Krygowski, Z Kisiel "The rotational spectra, electric dipole moments and molecular structures of anisole and benzaldehyde" Phys. Chem. Chem. Phys. 7(8) 1708-1715, 2005	10.1039/b501041a
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Atom 1	Atom 2
C1	C2
C1	C6
C1	C7
C2	C3
C2	H10
C3	C4
C3	H11
C4	C5
C4	H12
C5	C6
C5	H13
C6	H14
C7	O8
C7	H9

Experimental data for C6H5CHO (benzaldehyde)

Experimental data for C₆H₅CHO (benzaldehyde)

Atom 1	Atom 2
C1	C2
C1	C6
C1	C7
C2	C3
C2	H10
C3	C4
C3	H11
C4	C5
C4	H12
C5	C6
C5	H13
C6	H14
C7	O8
C7	H9