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	3120		2002Kup/Wrz:17
2	A₁	3084
3	A₁	1423
4	A₁	1348
5	A₁	1080
6	A₁	1015
7	A₁	764
8	A₁	457
9	A₂	915
10	A₂	695
11	A₂	535
12	B₁	871
13	B₁	686
14	B₁	395
15	B₂	3120
16	B₂	3052
17	B₂	1514
18	B₂	1248
19	B₂
20	B₂	825
21	B₂	625

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCSe	1.855	0.002	1	2			1976Hellwege(II/7)
rCC	1.370	0.003	2	3			1976Hellwege(II/7)
rCC	1.433	0.005	4	5			1976Hellwege(II/7)
rCH	1.070	0.005	2	6			1976Hellwege(II/7)
rCH	1.079	0.005	4	8			1976Hellwege(II/7)
aCSeC	87.77	0.15	2	1	3		1976Hellwege(II/7)
aCCSe	111.6	0.2	1	2	4		1976Hellwege(II/7)
aCCC	114.6	0.2	2	4	5		1976Hellwege(II/7)
aHCSe	121.7	0.5	1	2	6		1976Hellwege(II/7)
aHCC	122.9	0.5	4	5	9		1976Hellwege(II/7)

Atom	y (Å)	z (Å)
Se1	0.0000	-0.7840
C2	1.2857	0.5528
C3	-1.2857	0.5528
C4	0.7166	1.7984
C5	-0.7166	1.7984
H6	2.3317	0.3275
H7	-2.3317	0.3275
H8	1.3024	2.7048
H9	-1.3024	2.7048

	Se1	C2	C3	C4	C5	H6	H7	H8	H9
Se1		1.8547	1.8547	2.6800	2.6800	2.5831	2.5831	3.7240	3.7240
C2	1.8547		2.5714	1.3695	2.3581	1.0700	3.6244	2.1521	3.3659
C3	1.8547	2.5714		2.3581	1.3695	3.6244	1.0700	3.3659	2.1521
C4	2.6800	1.3695	2.3581		1.4332	2.1845	3.3846	1.0792	2.2131
C5	2.6800	2.3581	1.3695	1.4332		3.3846	2.1845	2.2131	1.0792
H6	2.5831	1.0700	3.6244	2.1845	3.3846		4.6634	2.5906	4.3426
H7	2.5831	3.6244	1.0700	3.3846	2.1845	4.6634		4.3426	2.5906
H8	3.7240	2.1521	3.3659	1.0792	2.2131	2.5906	4.3426		2.6048
H9	3.7240	3.3659	2.1521	2.2131	1.0792	4.3426	2.5906	2.6048

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Se1	C2	C4	111.561	Se1	C2	H6	121.728
Se1	C3	C5	111.561	Se1	C3	H7	121.728
C2	Se1	C3	87.767	C2	C4	C5	114.555
C2	C4	H8	122.571	C3	C5	C4	114.555
C3	C5	H9	122.571	C4	C2	H6	126.710
C4	C5	H9	122.874	C5	C3	H7	126.710
C5	C4	H8	122.874

	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_2v	True				0.398	1968Bro/Bur:415	± 0.01	C_2v	1	2

squib	reference	DOI
1968Bro/Bur:415	RD Brown, FR Burden, PD Godfrey "The Microwave Spectrum of Selenophene" J. Mol. Spect. 25, 415-421 (1968)	10.1016/s0022-2852(68)80012-8
1976Hellwege(II/7)	Hellwege, KH and AM Hellwege (ed.). Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 7: Structure Data of Free Polyatomic Molecules. Springer-Verlag. Berlin. 1976.
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-Se	2
C-C	1
C=C	2
H-C	4

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Experimental data for C4H4Se (selenophene)

Experimental data for C₄H₄Se (selenophene)