CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	278.36	1.26	kJ mol^-1	webbook
Hfg(0K)		1.26	kJ mol^-1	webbook
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	3063		1966Herzberg
2	A₁	3043		1966Herzberg
3	A₁	1572		1966Herzberg
4	A₁	1414		1966Herzberg
5	A₁	1283		1966Herzberg
6	A₁	1160		1966Herzberg
7	A₁	1063		1966Herzberg
8	A₁	964		1966Herzberg
9	A₁	619		1966Herzberg
10	A₂	936		1966Herzberg
11	A₂	863		1966Herzberg
12	A₂	751		1966Herzberg
13	A₂	421		1966Herzberg
14	B₁			1966Herzberg				760 reassinged to mode 15
15	B₁	760		1966Herzberg				696 questionable
16	B₁	370		1966Herzberg
17	B₂	3075		1966Herzberg
18	B₂	3043		1966Herzberg
19	B₂	1565		1966Herzberg
20	B₂	1444		1966Herzberg
21	B₂	1239		1966Herzberg
22	B₂	1052		1966Herzberg
23	B₂	1009		1966Herzberg
24	B₂	664		1966Herzberg

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.341		3	10			1987Kuchitsu(II/15)
rCC	1.396		1	4			1987Kuchitsu(II/15)
rCC	1.375		1	2			1987Kuchitsu(II/15)
rCH	1.064		1	5			1987Kuchitsu(II/15)	C away from N
aCNN	119.3		4	9	10		1987Kuchitsu(II/15)
aHCC	124.6		2	3	7		1987Kuchitsu(II/15)	from =C
aHCC	122.7		4	1	5		1987Kuchitsu(II/15)	to =C
aCCN	123.7		1	4	9		1987Kuchitsu(II/15)
aCCC	117		1	2	3		1987Kuchitsu(II/15)
aHCC	120.3		1	2	6		1987Kuchitsu(II/15)	by symmetry
aHCN	111.7		7	3	10		1987Kuchitsu(II/15)	by symmetry

Atom	y (Å)	z (Å)
C1	0.6875	1.1820
C2	-0.6875	1.1820
C3	-1.3213	-0.0618
C4	1.3213	-0.0618
H5	1.2243	2.1007
H6	-1.2243	2.1007
H7	-2.3759	-0.2026
H8	2.3759	-0.2026
N9	0.6650	-1.2313
N10	-0.6650	-1.2313

	C1	C2	C3	C4	H5	H6	H7	H8	N9	N10
C1		1.3750	2.3627	1.3960	1.0640	2.1211	3.3618	2.1835	2.4134	2.7665
C2	1.3750		1.3960	2.3627	2.1211	1.0640	2.1835	3.3618	2.7665	2.4134
C3	2.3627	1.3960		2.6425	3.3401	2.1647	1.0640	3.6999	2.3050	1.3410
C4	1.3960	2.3627	2.6425		2.1647	3.3401	3.6999	1.0640	1.3410	2.3050
H5	1.0640	2.1211	3.3401	2.1647		2.4486	4.2739	2.5751	3.3786	3.8303
H6	2.1211	1.0640	2.1647	3.3401	2.4486		2.5751	4.2739	3.8303	3.3786
H7	3.3618	2.1835	1.0640	3.6999	4.2739	2.5751		4.7518	3.2102	1.9964
H8	2.1835	3.3618	3.6999	1.0640	2.5751	4.2739	4.7518		1.9964	3.2102
N9	2.4134	2.7665	2.3050	1.3410	3.3786	3.8303	3.2102	1.9964		1.3300
N10	2.7665	2.4134	1.3410	2.3050	3.8303	3.3786	1.9964	3.2102	1.3300

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	117.000	C1	C2	H6	120.300
C1	C4	H8	124.600	C1	C4	N9	123.700
C2	C1	C4	117.000	C2	C1	H5	120.300
C2	C3	H7	124.600	C2	C3	N10	123.700
C3	C2	H6	122.700	C3	N10	N9	119.300
C4	C1	H5	122.700	C4	N9	N10	119.300
H7	C3	N10	111.700	H8	C4	N9	111.700

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							C_2v	1	2

squib	reference	DOI
1966Herzberg	Herzberg, G., Electronic spectra and electronic structure of polyatomic molecules,Van Nostrand,New York, 1966
1987Kuchitsu(II/15)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 15: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1987.
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	4
C:C	3
C:N	2
N:N	1

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Experimental data for C4H4N2 (Pyridazine)

Experimental data for C₄H₄N₂ (Pyridazine)