CCCBDB listing of experimental data page 2

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INChI	INChIKey	SMILES	IUPAC name
InChI=1S/C4H9F/c1-3-4(2)5/h4H,3H2,1-2H3/t4-/m0/s1		C[C@H](F)CC
InChI=1S/C4H9F/c1-3-4(2)5/h4H,3H2,1-2H3	IXHWZHXLJJPXIS-UHFFFAOYSA-N

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	2997		2004Dur/Zhu:829-841					CH₃ a-str
2	A	2993							CH₃ a-str
3	A	2984							CH₃ a-str
4	A	2975							CH₃ a-str
5	A	2940							CH₂ a-stretch
6	A	2918							CH₃ s-stretch
7	A	2918							CH₃ a-str
8	A	2893							CH₂ s-stretch
9	A	2869							CH stretch
10	A	1473							CH₃ a-deform
11	A	1465							CH₃ a-deform
12	A	1456							CH₃ a-deform
13	A	1449							CH₃ a-deform
14	A	1441							CH₂ deformation
15	A	1390							CH out-of-plane bend
16	A	1384							CH bend
17	A	1373							CH₃ s-deform
18	A	1353							CH₃ s-deform
19	A	1305							CH₂ wag
20	A	1271							CH₂ twist
21	A	1181							CH₃ rock
22	A	1137							CH₃ rock
23	A	1125							CC stretch
24	A	1033							CC stretch
25	A	987							CH₃ rock
26	A	968							CH₃ rock
27	A	904							CF stretch
28	A	823							CC stretch
29	A	770							CH₂ twist
30	A	493							CCC bend
31	A	457							CCF op bend
32	A	369							CCF ip bend
33	A	260							CH₃ torsion
34	A	255							CCC bend
35	A	243							CH₃ torsion
36	A	108							torsion

Bond Type	Count
C-C	3
C-F	1
H-C	9

Atom 1	Atom 2
C1	C2
C1	H6
C1	H7
C1	H8
C2	C3
C2	F5
C2	H9
C3	C4
C3	H10
C3	H11
C4	H12
C4	H13
C4	H14

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	C₁	True							C₁	3	5

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Experimental data for CH3CHFCH2CH3 (2-fluorobutane)

Experimental data for CH₃CHFCH₂CH₃ (2-fluorobutane)