Propane-d8
- Formula: C3D8
- Molecular weight: 52.1449
- IUPAC Standard InChIKey: ATUOYWHBWRKTHZ-AUOAYUKBSA-N
- CAS Registry Number: 2875-94-7
- Chemical structure:
This structure is also available as a 2d Mol file or as a computed 3d SD file
The 3d structure may be viewed using Java or Javascript. - Isotopologues:
- Permanent link for this species. Use this link for bookmarking this species for future reference.
- Information on this page:
- Options:
Gas phase ion energetics data
Go To: Top, Vibrational and/or electronic energy levels, NIST Free Links, References, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Data compiled by: Henry M. Rosenstock, Keith Draxl, Bruce W. Steiner, and John T. Herron
Ionization energy determinations
IE (eV) | Method | Reference |
---|---|---|
11.40 | EI | Lifshitz and Shapiro, 1966 |
Appearance energy determinations
Ion | AE (eV) | Other Products | Method | Reference | Comment |
---|---|---|---|---|---|
C2D4+ | 11.7 ± 0.1 | CD4 | EI | Lifshitz and Shapiro, 1966 | |
C2D4+ | 11.87 | CD4 | EI | Lifshitz and Shapiro, 1966 | |
C2D5+ | 12.23 | CD3 | EI | Lifshitz and Shapiro, 1966 | |
C3D7+ | 11.74 | D | EI | Lifshitz and Shapiro, 1966 | |
C3D7+ | 11.6 ± 0.1 | D | EI | Lifshitz and Shapiro, 1966 |
Vibrational and/or electronic energy levels
Go To: Top, Gas phase ion energetics data, NIST Free Links, References, Notes
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: C2ν Symmetry Number σ = 2
Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
---|---|---|---|---|---|---|---|---|---|---|
Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
a1 | 1 | CD3 d-str | 2225 | C | 2225 | gas | ||||
a1 | 2 | CD3 s-str | 2122 | C | 2122 | gas | ||||
a1 | 3 | CD2 s-str | 2081 | C | 2081 | gas | ||||
a1 | 4 | CD3 s-deform | 1086 | D | 1086 | gas | ||||
a1 | 5 | CD2 scis | 1064 | D | 1064 | gas | ||||
a1 | 6 | CD3 d-deform | 1064 | D | 1064 | gas | SF(ν5) | |||
a1 | 7 | CD3 rock | 959 | C | 959 | gas | ||||
a1 | 8 | CC str | 712 | C | 712 | gas | ||||
a1 | 9 | CCC deform | 332 | E | CF | |||||
a2 | 10 | CD3 d-str | 2221 | E | ia | CF | ||||
a2 | 11 | CD3 d-deform | 1064 | E | ia | CF | ||||
a2 | 12 | CD2 twist | 945 | E | ia | CF | ||||
a2 | 13 | CD3 rock | 659 | E | ia | CF | ||||
a2 | 14 | Torsion | 143 | E | ia | OC(ν14+ν22, ν14+ν24 - ?/?) | ||||
b1 | 15 | CD3 d-str | 2224 | C | 2224 | gas | ||||
b1 | 16 | CD3 s-str | 2081 | C | 2081 | gas | SF(ν3) | |||
b1 | 17 | CC str | 1203 | C | 1203 | gas | ||||
b1 | 18 | CD3 d-deform | 1086 | D | 1086 | gas | SF(ν4) | |||
b1 | 19 | CD3 s-deform | 1068 | D | 1068 | gas | ||||
b1 | 20 | CD2 wag | 862 | D | 862 | gas | ||||
b1 | 21 | CD3 rock | 688 | C | 688 | gas | ||||
b2 | 22 | CD3 d-str | 2224 | C | 2224 | gas | SF(ν15) | |||
b2 | 23 | CD2 a-str | 2149 | D | 2149 | gas | ||||
b2 | 24 | CD3 d-deform | 1064 | D | 1064 | gas | SF(ν5,ν6) | |||
b2 | 25 | CD3 rock | 949 | D | 949 | gas | ||||
b2 | 26 | CD2 rock | 544 | D | 544 | gas | ||||
b2 | 27 | Torsion | 172 | E | OC(ν25+ν27-ν21 - ?/?) | |||||
Source: Shimanouchi, 1972
Notes
ia | Inactive |
OC | Frequency estimated from an overtone or a combination tone indicated in the parentheses. |
CF | Calculated frequency |
SF | Calculation shows that the frequency approximately equals that of the vibration indicated in the parentheses. |
C | 3~6 cm-1 uncertainty |
D | 6~15 cm-1 uncertainty |
E | 15~30 cm-1 uncertainty |
References
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, NIST Free Links, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
Lifshitz and Shapiro, 1966
Lifshitz, C.; Shapiro, M.,
Isotope effects on metastable transitions: C3H8 and C3D8,
J. Chem. Phys., 1966, 45, 4242. [all data]
Shimanouchi, 1972
Shimanouchi, T.,
Tables of Molecular Vibrational Frequencies Consolidated Volume I, National Bureau of Standards, 1972, 1-160. [all data]
Notes
Go To: Top, Gas phase ion energetics data, Vibrational and/or electronic energy levels, NIST Free Links, References
- Symbols used in this document:
AE Appearance energy - Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
- The National Institute of Standards and Technology (NIST) uses its best efforts to deliver a high quality copy of the Database and to verify that the data contained therein have been selected on the basis of sound scientific judgment. However, NIST makes no warranties to that effect, and NIST shall not be liable for any damage that may result from errors or omissions in the Database.
- Customer support for NIST Standard Reference Data products.