(Trifluoromethyl)acetylene
- Formula: C3HF3
- Molecular weight: 94.0352
- IUPAC Standard InChI: InChI=1S/C3HF3/c1-2-3(4,5)6/h1H
- IUPAC Standard InChIKey: PRDFNJUWGIQQBW-UHFFFAOYSA-N
- CAS Registry Number: 661-54-1
- 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. - Other names: 1-Propyne, 3,3,3-trifluoro-; Propyne, 3,3,3-trifluoro-; 1,1,1-Trifluoropropyne; 3,3,3-Trifluoro-1-propyne; 3,3,3-Trifluoropropyne; CF3C≡CH
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Mass spectrum (electron ionization)
Go To: Top, Vibrational and/or electronic energy levels, 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: NIST Mass Spectrometry Data Center, William E. Wallace, director
Spectrum
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Additional Data
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| Owner | NIST Mass Spectrometry Data Center Collection (C) 2014 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved. |
|---|---|
| NIST MS number | 814 |
Vibrational and/or electronic energy levels
Go To: Top, Mass spectrum (electron ionization), 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: C3ν Symmetry Number σ = 3
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a1 | 1 | CH str | 3327 | B | 3327.3 S | gas | 3316 p | liq. | ||
| a1 | 2 | C≡C str | 2165 | C | 2165.4 S | gas | 2156 p | liq. | FR(ν4+ν6+ν10) | |
| a1 | 3 | CF3 s-str | 1253 | B | 1253.2 VS | gas | 1250 | liq. | ||
| a1 | 4 | C-C str | 812 | B | 811.9 W | gas | 810 p | liq. | ||
| a1 | 5 | CF3 s-deform | 536 | B | 536.1 M | gas | 537 p | liq. | ||
| e | 6 | CF3 d-str | 1179 | B | 1179.2 VS | gas | 1155 dp | liq. | ||
| e | 7 | CH bend | 686 | B | 685.5 S | gas | 696 dp | liq. | ||
| e | 8 | CF3 d-deform | 612 | B | 611.9 M | gas | 606 dp | liq. | ||
| e | 9 | CF3 rock | 453 | B | 453.0 M | gas | 445 dp | liq. | ||
| e | 10 | CCC bend | 171 | B | 171 M | gas | 170 dp | liq. | ||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| p | Polarized |
| dp | Depolarized |
| FR | Fermi resonance with an overtone or a combination tone indicated in the parentheses. |
| B | 1~3 cm-1 uncertainty |
| C | 3~6 cm-1 uncertainty |
References
Go To: Top, Mass spectrum (electron ionization), 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 II,
J. Phys. Chem. Ref. Data, 1972, 6, 3, 993-1102. [all data]
Notes
Go To: Top, Mass spectrum (electron ionization), Vibrational and/or electronic energy levels, References
- Data from NIST Standard Reference Database 69: NIST Chemistry WebBook
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