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'	2976		1992Wib/Ros:8293
2	A₁'	2887
3	A₁'	1509
4	A₁'	1107
5	A₁'	898
6	A₁"							15
7	A₂'							6
8	A₂'							7
8	A₂"	2976						16
9	A₂"	1220						17
9	A₂"	832						18
10	E'	2976						8
11	E'	2887						9
12	E'	1456						10
13	E'	1232						11
14	E'	1098						12
16	E'	886						13
17	E'	540						14
19	E"
20	E"
21	E"	1006
22	E"	711

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.557	0.002	1	2			1992Wib/Ros:8293
rCC	1.874	0.003	1	5			1992Wib/Ros:8293	not bonded
rHC	1.107	0.004	1	6			1992Wib/Ros:8293
rHC	1.107	0.004	2	8			1992Wib/Ros:8293
aHCH	111.7	1.8	8	2	9		1992Wib/Ros:8293

Bond Type	Count
C-C	6
H-C	8

Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C1	H6
C2	C5
C2	H8
C2	H9
C3	C5
C3	H10
C3	H11
C4	C5
C4	H12
C4	H13
C5	H7

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^'	D_3h	True							D_3h	0	1

	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

Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C1	H6
C2	C5
C2	H8
C2	H9
C3	C5
C3	H10
C3	H11
C4	C5
C4	H12
C4	H13
C5	H7

squib	reference	DOI
1992Wib/Ros:8293	KB Wiberg, RE Rosenberg, ST Waddell "Infrared Intensities: Bicyclo[1.1.1]pentane. A Normal-Corrdinate Analysis and Comparison with [1.1.1]Propellane" J. Phys. Chem. 1992, 96, 8293-8303	10.1021/j100200a017
2012Per/Mar:22	A Perry, MA Martin, JW Nibler, A Maki, A Weber, TA Blake "Coriolis analysis of several high-resolution infrared bands of bicyclo[1.1.1]pentane-d0 and -d1" J. Mol. Spect. 276-277 (2012) 22-32	10.1016/j.jms.2012.06.008
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C1	H6
C2	C5
C2	H8
C2	H9
C3	C5
C3	H10
C3	H11
C4	C5
C4	H12
C4	H13
C5	H7

Experimental data for C5H8 (Bicyclo[1.1.1]pentane)

Experimental data for C₅H₈ (Bicyclo[1.1.1]pentane)

Atom 1	Atom 2
C1	C2
C1	C3
C1	C4
C1	H6
C2	C5
C2	H8
C2	H9
C3	C5
C3	H10
C3	H11
C4	C5
C4	H12
C4	H13
C5	H7