CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	224.26	0.90	kJ mol^-1	1991Rot/Ada:2499
Hfg(0K)		0.90	kJ mol^-1	1991Rot/Ada:2499
Entropy (298.15K)			J K^-1 mol^-1
Integrated Heat Capacity (0 to 298.15K)			kJ mol^-1

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	3088		1995Whe/Zho:12488
2	A₁	3051		1995Whe/Zho:12488
3	A₁	3008		1995Whe/Zho:12488
4	A₁	1632		1995Whe/Zho:12488
5	A₁	1486		1995Whe/Zho:12488
6	A₁	1449		1995Whe/Zho:12488
7	A₁	1342		1995Whe/Zho:12488
8	A₁	1082		1995Whe/Zho:12488
9	A₁	986		1995Whe/Zho:12488
10	A₁	894		1995Whe/Zho:12488
11	A₁	641		1995Whe/Zho:12488
12	A₂
13	A₂
14	A₂	666		1995Whe/Zho:12488
15	A₂	494		1995Whe/Zho:12488
16	B₁	926		1995Whe/Zho:12488
17	B₁	907		1995Whe/Zho:12488
18	B₁	769		1995Whe/Zho:12488
19	B₁	613		1995Whe/Zho:12488
20	B₁
21	B₂
22	B₂	3104		1995Whe/Zho:12488
23	B₂	3075		1995Whe/Zho:12488
24	B₂	1550		1995Whe/Zho:12488
25	B₂	1314		1995Whe/Zho:12488
26	B₂	1232
27	B₂	1077		1995Whe/Zho:12488
28	B₂	952		1995Whe/Zho:12488
29	B₂	795		1995Whe/Zho:12488
30	B₂	350		1995Whe/Zho:12488

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.349	0.002	1	2			1976Hellwege(II/7)	out of ring
rCC	1.470	0.004	1	3			1976Hellwege(II/7)	from C with methylene
rCC	1.355	0.004	3	5			1976Hellwege(II/7)	in ring
rCC	1.476	0.008	5	6			1976Hellwege(II/7)	opposite methylene
rCH	1.078	0.005	3	9			1976Hellwege(II/7)	in ring, close to methylene
rCH	1.080	0.005	5	11			1976Hellwege(II/7)	in ring, far from methylene
rCH	1.130	0.030	2	7			1976Hellwege(II/7)	on methylene
aCCC	106.62	0.5	3	1	4		1976Hellwege(II/7)
aCCC	107.71	0.5	1	3	5		1976Hellwege(II/7)
aCCC	108.98	1	3	5	6		1976Hellwege(II/7)
aHCC	124.66	0.5	1	3	9		1976Hellwege(II/7)
aHCC	126.39	0.5	3	5	11		1976Hellwege(II/7)
aHCH	117	5	7	2	8		1976Hellwege(II/7)

Atom	y (Å)	z (Å)
C1	0.0000	0.7693
C2	0.0000	2.1178
C3	1.1788	-0.1090
C4	-1.1788	-0.1090
C5	0.7382	-1.3901
C6	-0.7382	-1.3901
H7	0.9624	2.7037
H8	-0.9624	2.7037
H9	2.2000	0.2358
H10	-2.2000	0.2358
H11	1.3517	-2.2785
H12	-1.3517	-2.2785

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12
C1		1.3485	1.4700	1.4700	2.2821	2.2821	2.1606	2.1606	2.2638	2.2638	3.3341	3.3341
C2	1.3485		2.5196	2.5196	3.5847	3.5847	1.1267	1.1267	2.8952	2.8952	4.5994	4.5994
C3	1.4700	2.5196		2.3576	1.3547	2.3057	2.8210	3.5350	1.0779	3.3964	2.1764	3.3332
C4	1.4700	2.5196	2.3576		2.3057	1.3547	3.5350	2.8210	3.3964	1.0779	3.3332	2.1764
C5	2.2821	3.5847	1.3547	2.3057		1.4764	4.0999	4.4330	2.1864	3.3581	1.0797	2.2709
C6	2.2821	3.5847	2.3057	1.3547	1.4764		4.4330	4.0999	3.3581	2.1864	2.2709	1.0797
H7	2.1606	1.1267	2.8210	3.5350	4.0999	4.4330		1.9248	2.7608	4.0114	4.9974	5.4934
H8	2.1606	1.1267	3.5350	2.8210	4.4330	4.0999	1.9248		4.0114	2.7608	5.4934	4.9974
H9	2.2638	2.8952	1.0779	3.3964	2.1864	3.3581	2.7608	4.0114		4.4000	2.6535	4.3516
H10	2.2638	2.8952	3.3964	1.0779	3.3581	2.1864	4.0114	2.7608	4.4000		4.3516	2.6535
H11	3.3341	4.5994	2.1764	3.3332	1.0797	2.2709	4.9974	5.4934	2.6535	4.3516		2.7035
H12	3.3341	4.5994	3.3332	2.1764	2.2709	1.0797	5.4934	4.9974	4.3516	2.6535	2.7035

	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

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H7	121.333	C1	C2	H8	121.333
C1	C3	C5	107.710	C1	C3	H9	124.654
C1	C4	C6	107.710	C1	C4	H10	124.654
C2	C1	C3	126.689	C2	C1	C4	126.689
C3	C1	C4	106.622	C3	C5	C6	108.979
C3	C5	H11	126.392	C4	C6	C5	108.979
C4	C6	H12	126.392	C5	C3	H9	127.636
C5	C6	H12	124.629	C6	C4	H10	127.636
C6	C5	H11	124.629	H7	C2	H8	117.335

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				0.424	NISThydrocarbon	MW μ_a= 0.4236(13) D μ₀	C_2v	1	2

Bond Type	Count
H-C	6
C-C	3
C=C	3

Experimental data for C6H6 (Fulvene)

Experimental data for C₆H₆ (Fulvene)