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Experimental data for CH3CH2CH2Br (n-propyl bromide)

22 02 02 11 45
INChI INChIKey SMILES IUPAC name
InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3 CYNYIHKIEHGYOZ-UHFFFAOYSA-N CCCBr
State Conformation
1A' CS
Enthalpy of formation (Hfg), Entropy, Integrated heat capacity (0 K to 298.15 K) (HH), Heat Capacity (Cp)
Property Value Uncertainty units Reference Comment
Hfg(298.15K) enthalpy of formation -82.93   kJ mol-1 webbook
Hfg(0K) enthalpy of formation     kJ mol-1 webbook
Information can also be found for this species in the NIST Chemistry Webbook
Vibrational levels (cm-1) vibrations
Mode Number Symmetry Frequency Intensity Comment Description
Fundamental(cm-1) Harmonic(cm-1) Reference (km mol-1) unc. Reference
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          

vibrational zero-point energy: 20001.5 cm-1 (from fundamental vibrations)
Calculated vibrational frequencies for CH3CH2CH2Br (n-propyl bromide).
Rotational Constants (cm-1) rotational constants
See section I.F.4 to change rotational constant units
A B C reference comment

Calculated rotational constants for CH3CH2CH2Br (n-propyl bromide).
Product of moments of inertia moments of inertia
amu3Å6   0gm3 cm6
Geometric Data
picture of n-propyl bromide

Point Group Cs


Internal coordinates
distances (r) in Å, angles (a) in degrees, dihedrals (d) in degrees
Description Value unc. Connectivity Reference Comment
Atom 1 Atom 2 Atom 3 Atom 4

Cartesians
Atom x (Å) y (Å) z (Å)

Atom - Atom Distances bond lengths
Distances in Å
 

Calculated geometries for CH3CH2CH2Br (n-propyl bromide).

Bond descriptions


Examples: C-C single bond, C=C, double bond, C#C triple bond, C:C aromatic bond
Bond Type Count
C-C 2
H-C 7
C-Br 1

Connectivity
Atom 1 Atom 2
C1 C2
C1 Br4
C1 H5
C1 H6
C2 C3
C2 H7
C2 H8
C3 H9
C3 H10
C3 H11
Electronic energy levels (cm-1)
Energy (cm-1) Degeneracy reference description
0 1   1A'

Ionization Energies (eV)
Ionization Energy I.E. unc. vertical I.E. v.I.E. unc. reference
10.180 0.010     webbook
Dipole, Quadrupole and Polarizability
Electric dipole moment dipole
State Config State description Conf description Exp. min. Dipole (Debye) Reference comment Point Group Components
x y z total dipole quadrupole
1 1 1A' Cs True       2.180 NSRDS-NBS10 DR Cs 2 3
Experimental dipole measurement abbreviations: MW microwave; DT Dielectric with Temperature variation; DR Indirect (usually an upper limit); MB Molecular beam
Calculated electric dipole moments for CH3CH2CH2Br (n-propyl bromide).
Electric quadrupole moment quadrupole
State Config State description Conf description Exp. min. Quadrupole (D Å) Reference comment Point Group Components
xx yy zz dipole quadrupole
1 1 1A' Cs True       Cs 2 3

Calculated electric quadrupole moments for CH3CH2CH2Br (n-propyl bromide).
Electric dipole polarizability (Å3) polarizability
alpha unc. Reference
9.070   1990Mil:8533

Calculated electric dipole polarizability for CH3CH2CH2Br (n-propyl bromide).

References
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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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