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
2	A	1285		webbook					NCN s-stretch
5	A	537		webbook					NCN bend
7	B	2106		webbook					NCN a-stretch
8	B	890		webbook					NH bend

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.224	0.001	1	2			1999Jab/Win:213	rs
rNH	1.007	0.001	2	4			1999Jab/Win:213
aHNC	118.63	0.1	1	2	4		1999Jab/Win:213
aNCN	170.63	0.1	2	1	3		1999Jab/Win:213
dHNNH	88.99		4	2	3	5	1999Jab/Win:213

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.0191
N2	0.0000	1.2201	-0.0808
N3	0.0000	-1.2201	-0.0808
H4	0.6197	1.7527	0.5084
H5	-0.6197	-1.7527	0.5084

	C1	N2	N3	H4	H5
C1		1.2242	1.2242	1.9223	1.9223
N2	1.2242		2.4402	1.0074	3.0933
N3	1.2242	2.4402		3.0933	1.0074
H4	1.9223	1.0074	3.0933		3.7180
H5	1.9223	3.0933	1.0074	3.7180

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	N2	H4	118.630		C1	N3	H5	118.630
N2	C1	N3	170.640

	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	¹A	C₂	True				1.900	1989Bir/Win:402	± 0.05 D	C₂	1	3

squib	reference	DOI
1989Bir/Win:402	M Birk, M Winnewisser "The Rotational-Torsional Spectrcum of Carbodiimide: A Probe for the Unusual Dynamics" J. Mol. Spect. 135, 402-445 (1989)	10.1016/0022-2852(89)90345-7
1999Jab/Win:213	W Jabs, M Winnewisser, SP Belov, F Lewen, F Maiwald, G Winnewisser "The structure of carbodiimide, HNCNH" Molecular Physics 1999 Vol 97 No1/2, 213-238	10.1080/00268979909482825
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C=N	2
H-N	2

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Experimental data for HNCNH (diiminomethane)