CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference
Hfg(298.15K)	15.69	0.16	kJ mol^-1	TRC
Hfg(0K)		0.16	kJ mol^-1	TRC
Entropy (298.15K)	304.60	3.00	J K^-1 mol^-1	TRC
Heat Capacity (298.15K)	82.12	0.82	J K^-1 mol^-1	TRC

Mode Number	Symmetry	Frequency			Intensity			Comment	Description
Mode Number	Symmetry	Fundamental(cm^-1)	Harmonic(cm^-1)	Reference	(km mol^-1)	unc.	Reference	Comment	Description
10	A"	1462
13	A'	1391
15	A"	1301
16	A"	1253
18	A'	1110
19	A'	1031
20	A'	1051
21	A'	884
22	A"	890
24	A'	450
25	A'	270
26	A"	210
27	A"	129

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.534	0.001	2	3			1992Kuchitsu(II/21)
rCC	1.501	0.002	1	2			1992Kuchitsu(II/21)
rCF	1.401	0.003	1	4			1992Kuchitsu(II/21)
rCH	1.095	0.001	1	5
rCH	1.094	0.001	2	7			1992Kuchitsu(II/21)
rCH	1.084	0.002	3	9			1992Kuchitsu(II/21)
rCH	1.093	0.002	3	10			1992Kuchitsu(II/21)
aCCC	110.6	0.3	1	2	3		1992Kuchitsu(II/21)
aCCF	110	0.4	2	1	4		1992Kuchitsu(II/21)
aHCF	107.2	0.2	4	1	5		1992Kuchitsu(II/21)
aHCC	111.6	0.1	2	1	5		1992Kuchitsu(II/21)
aHCH	109	0.2	5	1	6		1992Kuchitsu(II/21)
aHCC	109	0.1	1	2	7		1992Kuchitsu(II/21)
aHCC	110.4	0.2	3	2	7
aHCH	107.3	0.2	7	2	8		1992Kuchitsu(II/21)
aHCC	111.4	0.4	2	3	9		1992Kuchitsu(II/21)
aHCC	111	0.2	2	3	10		1992Kuchitsu(II/21)
aHCH	107.7	0.3	9	3	10		1992Kuchitsu(II/21)
aHCH	108.5	0.5	10	3	11		1992Kuchitsu(II/21)

Atom	x (Å)	y (Å)	z (Å)
C1	0.4757	-0.6042	0.0000
C2	-0.6145	0.5279	0.0000
C3	-1.9945	-0.1428	0.0000
F4	1.7282	0.1228	0.0000
H5	0.4303	-1.1384	-0.8919
H6	0.4303	-1.1384	0.8919
H7	-0.4996	1.1660	-0.8812
H8	-0.4996	1.1660	0.8812
H9	-2.7911	0.5928	0.0000
H10	-2.1238	-0.7726	0.8844
H11	-2.1238	-0.7726	-0.8844

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5717	2.5129	1.4482	1.0406	1.0406	2.2049	2.2049	3.4792	2.7509	2.7509
C2	1.5717		1.5343	2.3774	2.1595	2.1595	1.0940	1.0940	2.1775	2.1798	2.1798
C3	2.5129	1.5343		3.7321	2.7688	2.7688	2.1735	2.1735	1.0843	1.0934	1.0934
F4	1.4482	2.3774	3.7321		2.0175	2.0175	2.6130	2.6130	4.5436	4.0523	4.0523
H5	1.0406	2.1595	2.7688	2.0175		1.7837	2.4850	3.0527	3.7643	3.1325	2.5802
H6	1.0406	2.1595	2.7688	2.0175	1.7837		3.0527	2.4850	3.7643	2.5802	3.1325
H7	2.2049	1.0940	2.1735	2.6130	2.4850	3.0527		1.7624	2.5211	3.0844	2.5290
H8	2.2049	1.0940	2.1735	2.6130	3.0527	2.4850	1.7624		2.5211	2.5290	3.0844
H9	3.4792	2.1775	1.0843	4.5436	3.7643	3.7643	2.5211	2.5211		1.7584	1.7584
H10	2.7509	2.1798	1.0934	4.0523	3.1325	2.5802	3.0844	2.5290	1.7584		1.7688
H11	2.7509	2.1798	1.0934	4.0523	2.5802	3.1325	2.5290	3.0844	1.7584	1.7688

	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	107.999	C1	C2	H7	110.323
C1	C2	H8	110.323	C2	C1	F4	103.788
C2	C1	H5	109.849	C2	C1	H6	109.849
C2	C3	H9	111.359	C2	C3	H10	110.986
C2	C3	H11	110.986	C3	C2	H7	110.450
C3	C2	H8	110.450	F4	C1	H5	107.181
F4	C1	H6	107.181	H5	C1	H6	117.980
H7	C2	H8	107.311	H9	C3	H10	107.692
H9	C3	H11	107.692	H10	C3	H11	107.965

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^'	CS trans	False				2.050	1962Hir:283		C_s	2	3
1	2	¹A	C1 gauche	True				1.900	1962Hir:283		C₁	3	5

squib	reference	DOI
1962Hir:283	E Hirota "Rotational Isomerization and Microwave Spectroscopy. I. The Microwave Spectrum of Normal Propyl Fluoride" J. Chem. Phys. 37, 283 (1962)	10.1063/1.1701318
1992Kuchitsu(II/21)	Kuchitsu (ed.), Landolt-Bornstein: Group II: Atomic and Molecular Physics Volume 21: Structure Data of Free Polyatomic Molecules. Springer-Verlag, Berlin, 1992.
TRC	Frenkel, M; Marsh, K.N.; Wilhoit, R.C.; Kabo, G.J.; Roganov, G.N.,Thermodynamics of Organic Compounds in the Gas State,Thermodynamics Research Center, College Station, TX, 1994
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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

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Experimental data for CH2FCH2CH3 (1-Fluoropropane)

Experimental data for CH₂FCH₂CH₃ (1-Fluoropropane)