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	A'	2996		1991Dur/Nan:155
2	A'	2989
3	A'	2954
4	A'	2932
5	A'	1473
6	A'	1465
7	A'	1402
8	A'	1338
9	A'	1183
10	A'	1149
11	A'	918
12	A'	817
13	A'	480
14	A'	357
15	A'	262
16	A"	2996
17	A"	2989
18	A"	2932
19	A"	1448
20	A"	1450
21	A"	1385
22	A"	1345
23	A"	1104
24	A"	941
25	A"	928
26	A"	415
27	A"	243

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.521	0.007	1	4			1991Dur/Nan:155
rCF	1.400	0.013	2				1991Dur/Nan:155
rCH	1.092		1	3			1991Dur/Nan:155	fixed
rCH	1.093	0.006	4	8			1991Dur/Nan:155	alpha
rCH	1.094	0.005	4	10			1991Dur/Nan:155	beta
rCH	1.088	0.006	4	6			1991Dur/Nan:155	gamma
HCF	106.41		2	1	3			fixed
aHCC	110.04	0.69	1	4	8		1991Dur/Nan:155	H In ccc plane
aHCC	109.46	0.39	1	4	10		1991Dur/Nan:155	trans to Hsec
aHCC	110.45	0.66	1	4	6		1991Dur/Nan:155
aCCC	113.48	0.77	4	1	5		1991Dur/Nan:155
aCCF	108.14	0.4	2	1	4		1991Dur/Nan:155
aHCC	110.2	0.08	3	1	4		1991Dur/Nan:155
dCCFC	123.26	0.47	4	1	2	5	1991Dur/Nan:155

Bond Type	Count
H-C	7
C-C	2
C-F	1

Atom 1	Atom 2
C1	F2
C1	H3
C1	C4
C1	C5
C4	H8
C4	H10
C5	H7
C5	H9
C5	H11

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^'	C_s	True		1.880	0.540	1.956	1990Hay/Ike:207-216	μb=1.880±0.007 D, μc=0.540±0.022 D, μtotal=1.956±0.009 D	C_s	2	3

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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squib	reference	DOI
1990Hay/Ike:207-216	M Hayashi,C Ikeda "Microwave spectrum of iso-propyl fluoride and structure of iso-propyl halides" Journal of Molecular Structure Volume 223, June 1990, Pages 207-216	10.1016/0022-2860(90)80469-Z
1991Dur/Nan:155	JR Durig, H Nanaie, GA Guirgis " Raman and Infrared Spectra, Barriers to Internal Rotation, Vibrational Assignments and Ab Initio Calculations on 2-Fluoropropane" J. Raman Spect. 22, 155-168 (1991)	10.1002/jrs.1250220305
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH3CHFCH3 (2-Fluoropropane)

Experimental data for CH₃CHFCH₃ (2-Fluoropropane)