CCCBDB listing of experimental data page 2

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INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C5H6/c1-4-2-5(1,4)3-4/h1-3H2	ZTXSPLGEGCABFL-UHFFFAOYSA-N	C1C23CC12C3	Tricyclo[1.1.1.0 1,3]pentane
InChI=1S/C5H6/c1-4-2-5(1,4)3-4/h1-3H2/t4-,5+		C1C23CC12C3	Tricyclo[1.1.1.0 1,3]pentane

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'	3029		1985Wib/Dai:7247
2	A₁'	1502
3	A₁'	1124
4	A₁'	908
8	A₂"	1124						renumbered from 14
9	A₂"	615						renumbered from 15
10	E'	3080						renumbered from 7
11	E'	3020						renumbered from 8
12	E'	1459						renumbered from 9
13	E'	1186						renumbered from 10
14	E'	1083						renumbered from 11
15	E'	529						renumbered from 12
16	E"	1146
17	E"	1064
18	E"	714

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.525	0.002	1	2			1985Hed/Hed:7257	ax-eq
rCC	1.596	0.005	2	5			1985Hed/Hed:7257	ax-ax
rCH	1.106	0.005	1	6			1985Hed/Hed:7257
aHCH	116	1.9	6	1	7		1985Hed/Hed:7257
aHCC	116.9	0.8	2	1	6		1985Hed/Hed:7257	Cax - Ceq - H
aCCC	95.1	0.1	1	2	3		1985Hed/Hed:7257	Ceq - Cax - Ceq
aCCC	63.1	0.2	2	1	5		1985Hed/Hed:7257	Cax - Ceq - Cax

Atom	x (Å)	y (Å)	z (Å)
C1	0.0000	1.2995	0.0000
C2	0.0000	0.0000	0.7980
C3	1.1254	-0.6498	0.0000
C4	-1.1254	-0.6498	0.0000
C5	0.0000	0.0000	-0.7980
H6	0.9379	1.8856	0.0000
H7	-0.9379	1.8856	0.0000
H8	1.1640	-1.7551	0.0000
H9	2.1020	-0.1305	0.0000
H10	-2.1020	-0.1305	0.0000
H11	-1.1640	-1.7551	0.0000

	C1	C2	C3	C4	C5	H6	H7	H8	H9	H10	H11
C1		1.5250	2.2509	2.2509	1.5250	1.1060	1.1060	3.2689	2.5423	2.5423	3.2689
C2	1.5250		1.5250	1.5250	1.5960	2.2521	2.2521	2.2521	2.2521	2.2521	2.2521
C3	2.2509	1.5250		2.2509	1.5250	2.5423	3.2689	1.1060	1.1060	3.2689	2.5423
C4	2.2509	1.5250	2.2509		1.5250	3.2689	2.5423	2.5423	3.2689	1.1060	1.1060
C5	1.5250	1.5960	1.5250	1.5250		2.2521	2.2521	2.2521	2.2521	2.2521	2.2521
H6	1.1060	2.2521	2.5423	3.2689	2.2521		1.8759	3.6477	2.3281	3.6477	4.2039
H7	1.1060	2.2521	3.2689	2.5423	2.2521	1.8759		4.2039	3.6477	2.3281	3.6477
H8	3.2689	2.2521	1.1060	2.5423	2.2521	3.6477	4.2039		1.8759	3.6477	2.3281
H9	2.5423	2.2521	1.1060	3.2689	2.2521	2.3281	3.6477	1.8759		4.2040	3.6477
H10	2.5423	2.2521	3.2689	1.1060	2.2521	3.6477	2.3281	3.6477	4.2040		1.8759
H11	3.2689	2.2521	2.5423	1.1060	2.2521	4.2039	3.6477	2.3281	3.6477	1.8759

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	95.121	C1	C2	C4	95.121
C1	C2	C5	58.447	C1	C5	C2	58.447
C1	C5	C3	95.121	C1	C5	C4	95.121
C2	C1	C5	63.105	C2	C1	H6	116.845
C2	C1	H7	116.845	C2	C3	C5	63.105
C2	C3	H8	116.845	C2	C3	H9	116.845
C2	C4	C5	63.105	C2	C4	H10	116.845
C2	C4	H11	116.845	C3	C2	C4	95.121
C3	C2	C5	58.447	C3	C5	C4	95.121
C4	C2	C5	58.447	C5	C1	H6	116.845
C5	C1	H7	116.845	C5	C3	H8	116.845
C5	C3	H9	116.845	C5	C4	H10	116.845
C5	C4	H11	116.845	H6	C1	H7	116.000
H8	C3	H9	116.000	H10	C4	H11	116.000

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

squib	reference	DOI
1985Hed/Hed:7257	L Hedberg, K Hedberg "The Molecular Structure of Gaseous [1.1.1]Propellane: An Electron-Difraction Investigation" J. Am. Chem. Soc. 1985, 107, 7257-7260	10.1021/ja00311a004
1985Wib/Dai:7247	KB Wiberg, WP Dailey, FH Walker, ST Waddell, LS Crocker, M Newton "Vibrational Spectrum, Structure, and Energy of [1.1.1]Propellane" J. Am. Chem. Soc. 1985, 107, 7247-7257	10.1021/ja00311a003
2008Kir/Mas:153	R Kirkpatrick, T Masiello, N Jariyasopit, A Weber, JW Nibler, A Maki, TA Blake, T Hubler "High resolution infrared spectroscopy of [1.1.1]propellane" J. Mol. Spect. 248 (2008) 153-160	10.1016/j.jms.2007.12.009
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
C-C	7
H-C	6

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Experimental data for C5H6 (Propellane)

Experimental data for C₅H₆ (Propellane)