CCCBDB listing of experimental data page 2

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Property	Value	Uncertainty	units	Reference	Comment
Hfg(298.15K)	-82.93		kJ mol^-1	webbook
Hfg(0K)			kJ mol^-1	webbook

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'	2962		1980Shi/Mat:1149-1254
2	A'	2956
3	A'	2905
4	A'	2868
5	A'	1478
6	A'	1458
7	A'	1435
8	A'	1368
9	A'	1330
10	A'	1228
11	A'	1099
12	A'	1025
13	A'	897
14	A'	648
15	A'	311
16	A'	224
17	A"	3003
18	A"	2962
19	A"	2880
20	A"	1458
21	A"	1290
22	A"	1213
23	A"	1041
24	A"	859
25	A"	740
26	A"	232
27	A"	133

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

Atom 1	Atom 2
C1	C2
C1	Br4
C1	H5
C1	H6
C2	C3
C2	H7
C2	H8
C3	H9
C3	H10
C3	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				2.180	NSRDS-NBS10	DR	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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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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squib	reference	DOI
1980Shi/Mat:1149-1254	T Shimanouchi, H Matsuura, Y Ogawa, I Harada "Tables of Molecular Vibrational Frequencies Part 10" Journal of Physical and Chemical Reference Data 9, 1149 (1980)	10.1063/1.555630
1990Mil:8533	KJ Miller "Additivity Methods in Molecular Polarizability" J. Am. Chem. Soc. 1990, 112, 8533-8542	10.1021/ja00179a044
NSRDS-NBS10	R. D. Nelson Jr., D. R. Lide, A. A. Maryott "Selected Values of electric dipole moments for molecules in the gas phase" NSRDS-NBS10, 1967	10.6028/NBS.NSRDS.10
webbook	NIST Chemistry Webbook (http://webbook.nist.gov/chemistry)	10.18434/T4D303

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Experimental data for CH3CH2CH2Br (n-propyl bromide)

Experimental data for CH₃CH₂CH₂Br (n-propyl bromide)