Propane-1,1,1,3,3,3-d6
- Formula: C3H2D6
- Molecular weight: 50.1326
- CAS Registry Number: 2875-96-9
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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: 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 | CH2 s-str | 2883 | C | 2883 | gas | ||||
| a1 | 2 | CD3 d-str | 2225 | C | 2225 | gas | SF(ν23) | |||
| a1 | 3 | CD3 s-str | 2091 | C | 2091 | gas | SF(ν16) | |||
| 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(ν19) | |||
| 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(ν14+ν21, ν21-2ν14 - ?/?) | ||||
| 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(ν21+ν27-ν14 - ?/?) | |||||
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, Vibrational and/or electronic energy levels, Notes
Data compilation copyright by the U.S. Secretary of Commerce on behalf of the U.S.A. All rights reserved.
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, Vibrational and/or electronic energy levels, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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