CCCBDB listing of experimental data page 2

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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	3157		2005Pfl/Pau:327-332
2	A₁	1418
3	A₁	1316
4	A₁	1036
5	A₁	1005
6	A₁	872
7	A₂	824
8	A₂	635
9	B₁	839						B1 B2 numbering changed
10	B₁	631
11	B₂	3144						B1 B2 numbering changed
12	B₂	1541
13	B₂	1176
14	B₂	953
15	B₂	888

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rNO	1.373	0.001	1	2			1988Sti:597-606
rCN	1.303	0.001	2	4			1988Sti:597-606
rCC	1.421	0.001	4	5			1988Sti:597-606
rHC	1.076	0.001	4	6			1988Sti:597-606
aNON	111.15	0.08	2	1	3		1988Sti:597-606
aCNO	105.53	0.05	1	2	4		1988Sti:597-606
aCCN	108.89	0.03	2	4	5		1988Sti:597-606
aHCC	130.16	0.03	4	5	7		1988Sti:597-606

Atom	y (Å)	z (Å)
O1	0.0000	1.1289
N2	1.1325	0.3527
N3	-1.1325	0.3527
C4	0.7104	-0.8803
C5	-0.7104	-0.8803
H6	1.4045	-1.7029
H7	-1.4045	-1.7029

	O1	N2	N3	C4	C5	H6	H7
O1		1.3729	1.3729	2.1310	2.1310	3.1609	3.1609
N2	1.3729		2.2649	1.3032	2.2173	2.0735	3.2652
N3	1.3729	2.2649		2.2173	1.3032	3.2652	2.0735
C4	2.1310	1.3032	2.2173		1.4209	1.0763	2.2693
C5	2.1310	2.2173	1.3032	1.4209		2.2693	1.0763
H6	3.1609	2.0735	3.2652	1.0763	2.2693		2.8090
H7	3.1609	3.2652	2.0735	2.2693	1.0763	2.8090

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
O1	N2	C4	105.530	O1	N3	C5	105.530
N2	O1	N3	111.150	N2	C4	C5	108.895
N2	C4	H6	120.950	N3	C5	C4	108.895
N3	C5	H7	120.950	C4	C5	H7	130.155
C5	C4	H6	130.155

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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				3.380	1988Sti:597-606	MW μ₀	C_2v	1	2

squib	reference	DOI
1988Sti:597-606	OL Stiefvater "Microwave Spectra of Furazan" Z. Naturforsch. 43a, 597-606 (1988)
2005Pfl/Pau:327-332	K Pflüger, M Paulus, S Jagiella, T Burkert, G Rauhut "Multi-level vibrational SCF calculations and FTIR measurements on furazan" Theor Chem Acc (2005) 114: 327–332	10.1007/s00214-005-0678-4

Bond Type	Count
N-O	2
C=N	2
C-C	1
H-C	2

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Experimental data for C2H2N2O (Furazan)

Experimental data for C₂H₂N₂O (Furazan)