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	2928		2017Ban/Chi:9582– 9586
2	A₁	2288
3	A₁	823
4	A₁	571
5	A₁	164
6	A₂	349
7	E	2268
8	E	1268
9	E	1023
10	E	556
11	E	349
12	E	149

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCN	1.158		3	6			1977Bak/Sva:153-156
rCC	1.460		1	3			1977Bak/Sva:153-156
rCH	1.100		1	2			1977Bak/Sva:153-156
aHCC	106.59		2	1	3		1977Bak/Sva:153-156
aCCN	177		1	3	6		1977Bak/Sva:153-156

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	0.0000	0.4537
H2	0.0000	0.0000	1.5537
C3	0.0000	1.3992	0.0369
C4	1.2118	-0.6996	0.0369
C5	-1.2118	-0.6996	0.0369
N6	0.0000	2.5248	-0.2352
N7	2.1865	-1.2624	-0.2352
N8	-2.1865	-1.2624	-0.2352

	C1	H2	C3	C4	C5	N6	N7	N8
C1		1.1000	1.4600	1.4600	1.4600	2.6171	2.6171	2.6171
H2	1.1000		2.0637	2.0637	2.0637	3.0943	3.0943	3.0943
C3	1.4600	2.0637		2.4235	2.4235	1.1580	3.4553	3.4553
C4	1.4600	2.0637	2.4235		2.4235	3.4553	1.1580	3.4553
C5	1.4600	2.0637	2.4235	2.4235		3.4553	3.4553	1.1580
N6	2.6171	3.0943	1.1580	3.4553	3.4553		4.3731	4.3731
N7	2.6171	3.0943	3.4553	1.1580	3.4553	4.3731		4.3731
N8	2.6171	3.0943	3.4553	3.4553	1.1580	4.3731	4.3731

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	N6	177.000	C1	C4	N7	177.000
C1	C5	N8	177.000	H2	C1	C3	106.590
H2	C1	C4	106.590	H2	C1	C5	106.590
C3	C1	C4	112.192	C3	C1	C5	112.192
C4	C1	C5	112.192

	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

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_3v	True							C_3v	1	1

squib	reference	DOI
1977Bak/Sva:153-156	R Bak, H Svanholt "THE EXISTENCE OF GASEOUS CYANOFORM AS OBSERVED BY MICROWAVE SPECTRA" Journal of Molecular Structure. 37 (1977) 153-156	10.1016/0022-2860(77)87015-4
2017Ban/Chi:9582– 9586	K Banert, M Chityala, M Hagedorn, H Beckers, T Stuker, S Riedel, T Ruffer, H Lang "Tricyanomethane and Its Ketenimine Tautomer: Generation from Different Precursors and Analysis in Solution, Argon Matrix, and as a Single Crystal" Angew. Chem., Int. Ed. 2017, 56, 9582– 9586	10.1002/anie.201704561

Bond Type	Count
H-C	1
C-C	3
C#N	3

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Experimental data for CH(CN)3 (tricyanomethane)

Experimental data for CH(CN)₃ (tricyanomethane)