CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	209.66	0.88	kJ mol^-1	webbook
Hfg(0K)		0.88	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	A_g	2947		1957Fit/Jan:49				renumbered from paper
2	A_g	2254		1957Fit/Jan:49
3	A_g	1422		1957Fit/Jan:49
4	A_g	1328		1957Fit/Jan:49
5	A_g	1023		1957Fit/Jan:49
6	A_g	809		1957Fit/Jan:49
7	A_g	508		1957Fit/Jan:49
8	A_g	187		1957Fit/Jan:49
9	A_u	2985		1957Fit/Jan:49
10	A_u	1197		1957Fit/Jan:49
11	A_u	760		1957Fit/Jan:49
12	A_u	357		1957Fit/Jan:49				from gauche form
13	A_u
14	B_g	2982		1957Fit/Jan:49
15	B_g	1226		1957Fit/Jan:49
16	B_g	951		1957Fit/Jan:49
17	B_g	387		1957Fit/Jan:49
18	B_u	2965		1957Fit/Jan:49
19	B_u	2255		1957Fit/Jan:49
20	B_u	1425		1957Fit/Jan:49
21	B_u	1270		1957Fit/Jan:49
22	B_u	917		1957Fit/Jan:49
23	B_u	526		1957Fit/Jan:49
24	B_u

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.561		1	2			1987Kuchitsu(II/15)	middle CC bond
rCC	1.465		1	3			1987Kuchitsu(II/15)	end CC bond
rCN	1.161		3	6			1987Kuchitsu(II/15)
rCH	1.092		1	7			1987Kuchitsu(II/15)
aCCC	110.4		2	1	3		1987Kuchitsu(II/15)
aHCC	107.9		2	1	7		1987Kuchitsu(II/15)
aCCN	180		1	3	6		1987Kuchitsu(II/15)

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.7805	0.0000
C2	0.0000	-0.7805	0.0000
C3	1.3731	1.2912	0.0000
C4	-1.3731	-1.2912	0.0000
N5	-2.4613	-1.6959	0.0000
N6	2.4613	1.6959	0.0000
H7	-0.4829	1.1161	0.9201
H8	-0.4829	1.1161	-0.9201
H9	0.4829	-1.1161	0.9201
H10	0.4829	-1.1161	-0.9201

	C1	C2	C3	C4	N5	N6	H7	H8	H9	H10
C1		1.5610	1.4650	2.4854	3.4915	2.6260	1.0920	1.0920	2.1626	2.1626
C2	1.5610		2.4854	1.4650	2.6260	3.4915	2.1626	2.1626	1.0920	1.0920
C3	1.4650	2.4854		3.7696	4.8606	1.1610	2.0790	2.0790	2.7266	2.7266
C4	2.4854	1.4650	3.7696		1.1610	4.8606	2.7266	2.7266	2.0790	2.0790
N5	3.4915	2.6260	4.8606	1.1610		5.9779	3.5592	3.5592	3.1386	3.1386
N6	2.6260	3.4915	1.1610	4.8606	5.9779		3.1386	3.1386	3.5592	3.5592
H7	1.0920	2.1626	2.0790	2.7266	3.5592	3.1386		1.8402	2.4322	3.0500
H8	1.0920	2.1626	2.0790	2.7266	3.5592	3.1386	1.8402		3.0500	2.4322
H9	2.1626	1.0920	2.7266	2.0790	3.1386	3.5592	2.4322	3.0500		1.8402
H10	2.1626	1.0920	2.7266	2.0790	3.1386	3.5592	3.0500	2.4322	1.8402

	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	C4	110.400	C1	C2	H9	107.900
C1	C2	H10	107.900	C1	C3	N6	180.000
C2	C1	C3	110.400	C2	C1	H7	107.900
C2	C1	H8	107.900	C2	C4	N5	180.000
C3	C1	H7	107.900	C3	C1	H8	107.900
C4	C2	H9	107.900	C4	C2	H10	107.900
H7	C1	H8	114.830	H9	C2	H10	114.830

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_g	C_2h	True							C_2h	0	3
1	2	¹A	C₂								C₂	1	3

squib	reference	DOI
1957Fit/Jan:49	Fitzgerald and Janz. Vibrational Spectra and Molecular Structure of 1,2-Dicyanoethane. J. Mol. Spec. Vol. 1. pgs. 49-60.	10.1016/0022-2852(57)90009-7
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

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Experimental data for C4H4N2 (Succinonitrile)

Experimental data for C₄H₄N₂ (Succinonitrile)