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Propane-1,1,1,3,3,3-d6


Gas phase ion energetics data

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled as indicated in comments:
LLK - Sharon G. Lias, Rhoda D. Levin, and Sherif A. Kafafi
RDSH - Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron

Ionization energy determinations

IE (eV) Method Reference Comment
10.94PIStockbauer and Inghram, 1976LLK
11.27EILifshitz and Shapiro, 1967RDSH

Appearance energy determinations

Ion AE (eV) Other Products MethodReferenceComment
C2HD3+12.13CHD3EILifshitz and Shapiro, 1967RDSH
C2H2D3+12.28CD3EILifshitz and Shapiro, 1967RDSH
C3D6+~12.CH2PIStockbauer and Inghram, 1976LLK
C3HD6+11.56HEILifshitz and Shapiro, 1967RDSH
C3H2D5+11.57DEILifshitz and Shapiro, 1967RDSH

Vibrational and/or electronic energy levels

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Data compiled by: Takehiko Shimanouchi

Symmetry:   C2nu     Symmetry Number sigma = 2


 Sym.   No   Approximate   Selected Freq.  Infrared   Raman   Comments 
 Species   type of mode   Value   Rating   Value  Phase  Value  Phase

a1 1 CH2 s-str 2883  C 2883 gas
a1 2 CD3 d-str 2225  C 2225 gas SF(«nu»23)
a1 3 CD3 s-str 2091  C 2091 gas SF(«nu»16)
a1 4 CH2 scis 1467  C 1467 gas
a1 5 CD3 s-deform 1098  E CF
a1 6 CD3 d-deform 1066  C 1066 gas SF(«nu»19)
a1 7 CD3 rock 962  E 962 gas
a1 8 CC str 711  D 711 gas
a1 9 CCC deform 315  E CF
a2 10 CD3 d-str 2222  E  ia CF
a2 11 CH2 twist 1257  E  ia CF
a2 12 CD3 d-deform 1052  E  ia CF
a2 13 CD3 rock 700  E  ia CF
a2 14 Torsion 142  E  ia OC(«nu»14+«nu»21, «nu»21-2«nu»14 - ?/?)
b1 15 CD3 d-str 2227  C 2227 gas
b1 16 CD3 s-str 2091  C 2091 gas
b1 17 CH2 wag 1331  C 1331 gas
b1 18 CC str 1131  C 1131 gas
b1 19 CD3 d-deform 1066  C 1066 gas
b1 20 CD3 s-deform 920  E 920 gas
b1 21 CD3 rock 725  C 725 gas
b2 22 CH2 a-str 2929  C 2929 gas
b2 23 CD3 d-str 2225  C 2225 gas
b2 24 CD3 d-deform 1087  C 1087 gas
b2 25 CH2 rock 1066  D 1066 gas
b2 26 CD3 rock 640  C 640 gas
b2 27 Torsion 173  E OC(«nu»21+«nu»27-«nu»14 - ?/?)

Source: Shimanouchi, 1972

Notes

iaInactive
OCFrequency estimated from an overtone or a combination tone indicated in the parentheses.
CFCalculated frequency
SFCalculation shows that the frequency approximately equals that of the vibration indicated in the parentheses.
C3~6 cm-1 uncertainty
D6~15 cm-1 uncertainty
E15~30 cm-1 uncertainty

References

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Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.

Stockbauer and Inghram, 1976
Stockbauer, R.; Inghram, M.G., The fragmentation of propane deuteropropane molecular ions, J. Chem. Phys., 1976, 65, 4081. [all data]

Lifshitz and Shapiro, 1967
Lifshitz, C.; Shapiro, M., Isotope effects on metastable transitions. II. CH3CD2CH3, and CD3CH2CD3, J. Chem. Phys., 1967, 46, 4912. [all data]

Shimanouchi, 1972
Shimanouchi, T., Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]


Notes

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