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'	3114		1985Dur/Zhe:2877-2886
2	A'	3032
3	A'	2998
4	A'	2948
5	A'	1653
6	A'	1468
7	A'	1417
8	A'	1389
9	A'	1293
10	A'	1118
11	A'	973
12	A'	905
13	A'	604
14	A'	268
15	A"	2960
16	A"	1253
17	A"	1032
18	A"	996
19	A"	928
20	A"	549
21	A"	164

Description	Value	unc.	Connectivity				Reference	Comment
Description	Value	unc.	Atom 1	Atom 2	Atom 3	Atom 4	Reference	Comment
rCC	1.333	0.007	2	3			1965Hir:2071-2089
rCC	1.488	0.010	1	2			1965Hir:2071-2089
rCF	1.382	0.010	1	4			1965Hir:2071-2089
rHC	1.080	0.007	3	5			1965Hir:2071-2089
rHC	1.105	0.007	3	6			1965Hir:2071-2089
rHC	1.090		2	7			1965Hir:2071-2089	assumed
rHC	1.098	0.007	1	8			1965Hir:2071-2089
aCCC	124.57	0.67	1	2	3		1965Hir:2071-2089
aCCF	111.68	0.67	2	1	4		1965Hir:2071-2089
aCCH	120.92	0.5	2	3	5		1965Hir:2071-2089
aCCH	119.17	0.5	2	3	6		1965Hir:2071-2089
aHCH	119.97	0.5	5	3	6		1965Hir:2071-2089
aCCH	119	0	3	2	7		1965Hir:2071-2089	assumed
aCCH	111.07	0.5	2	1	9		1965Hir:2071-2089
aHCH	108.09	0.5	8	1	9		1965Hir:2071-2089
aHCF	107.37	0.5	4	1	8		1965Hir:2071-2089
dCCCF	0		3	2	1	4	1965Hir:2071-2089

Atom	x (Å)	y (Å)	z (Å)
C1	-0.6400	-0.6930	0.0000
C2	0.8430	-0.5840	0.0000
C3	1.5170	0.5650	0.0000
F4	-1.2430	0.5500	0.0000
H5	2.5980	0.5750	0.0000
H6	0.9570	1.5170	0.0000
H7	1.3980	-1.5230	0.0000
H8	-0.9970	-1.2300	0.8890
H9	-0.9970	-1.2300	-0.8890

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4870	2.4970	1.3815	3.4774	2.7266	2.2005	1.0982	1.0982
C2	1.4870		1.3321	2.3743	2.1032	2.1041	1.0908	2.1432	2.1432
C3	2.4970	1.3321		2.7600	1.0810	1.1045	2.0914	3.2144	3.2144
F4	1.3815	2.3743	2.7600		3.8411	2.4031	3.3574	2.0048	2.0048
H5	3.4774	2.1032	1.0810	3.8411		1.8922	2.4169	4.1198	4.1198
H6	2.7266	2.1041	1.1045	2.4031	1.8922		3.0718	3.4863	3.4863
H7	2.2005	1.0908	2.0914	3.3574	2.4169	3.0718		2.5714	2.5714
H8	1.0982	2.1432	3.2144	2.0048	4.1198	3.4863	2.5714		1.7780
H9	1.0982	2.1432	3.2144	2.0048	4.1198	3.4863	2.5714	1.7780

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.599	C1	C2	H7	116.382
C2	C1	F4	111.675	C2	C1	H8	111.102
C2	C1	H9	111.102	C2	C3	H5	120.926
C2	C3	H6	119.139	C3	C2	H7	119.019
F4	C1	H8	107.340	F4	C1	H9	107.340
H5	C3	H6	119.936

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
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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 cis	True	0.740	1.600		1.760	1965Hir:2071-2089	MW μ₀	C_s	2	3
1	2	¹A	C1 gauche	False	1.590	0.900	0.620	1.930	1965Hir:2071-2089	MW μ₀	C₁	3	5

squib	reference	DOI
1965Hir:2071-2089	E Hirota "Rotational Isomerism and Microwave Spectroscopy. III. The Microwave Spectrum of 3-Fluoropropene" J. Chem. Phys. 42, 2071 (1965)	10.1063/1.1696249
1985Dur/Zhe:2877-2886	JR Durig, M Zhen, HL Heusel, PJ Joseph, P Groner, TS Little "Vibrational Spectra, Normal-Coordinate Analysis, r0 Structure, ab Initio Calculations, and Conformational Equilibrium of 3-Fluoropropene" J. Phys. Chem. 1985, 89, 2877-2886	10.1021/j100259a034
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

Bond Type	Count
H-C	5
C-C	1
C=C	1
C-F	1

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Experimental data for CH2CHCH2F (Allyl Fluoride)

Experimental data for CH₂CHCH₂F (Allyl Fluoride)