1,3-Butadiene-1,1,2-d3
- Formula: C4H3D3
- Molecular weight: 57.1089
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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: Cs Symmetry Number σ = 1
| Sym. | No | Approximate | Selected Freq. | Infrared | Raman | Comments | ||||
|---|---|---|---|---|---|---|---|---|---|---|
| Species | type of mode | Value | Rating | Value | Phase | Value | Phase | |||
| a' | 1 | CH2 a-str | 3099 | C | 3099.1 S | gas | ||||
| a' | 2 | CH str | 3016 | C | 3016.4 S | gas | ||||
| a' | 3 | CH2 s-str | 2995 | C | 2995.4 S | gas | ||||
| a' | 4 | CD2 a-str | 2342 | C | 2341.9 S | gas | ||||
| a' | 5 | CD str | 2268 | C | 2267.9 S | gas | ||||
| a' | 6 | CD2 s-str | 2217 | C | 2217.1 S | gas | ||||
| a' | 7 | C=C str | 1630 | C | 1630.4 M | gas | ||||
| a' | 8 | C=C str | 1549 | B | 1548.5 S | gas | ||||
| a' | 9 | CH2 scis | 1425 | C | 1425 M | gas | ||||
| a' | 10 | CH ip-bend | 1298 | C | 1298 W | gas | ||||
| a' | 11 | C-C str | 1185 | C | 1185 W | gas | ||||
| a' | 12 | CD2 scis | 1080 | C | 1080 W | gas | ||||
| a' | 13 | CD ip-bend | 992 | D | 991.8 W | sln. | ||||
| a' | 14 | CH2 rock | 880 | D | 879.9 M | sln. | ||||
| a' | 15 | CD2 rock | 757 | E | CF | |||||
| a' | 16 | CCC deform | 476 | E | CF | |||||
| a' | 17 | CCC deform | 280 | D | 280 W | gas | ||||
| a | 18 | CH op-bend | 991 | B | 990.6 VS | gas | ||||
| a | 19 | CH2 wag | 909 | B | 909.2 VS | gas | ||||
| a | 20 | CD op-bend | 791 | B | 791.3 W | gas | ||||
| a | 21 | CD2 wag | 715 | E | 734.0 S | gas | FR(ν17+ν23) | |||
| a | 21 | CD2 wag | 715 | E | 710.1 VS | gas | FR(ν17+ν23) | |||
| a | 22 | CH2 twist | 674 | B | 673.8 S | gas | ||||
| a | 23 | CD2 twist | 439 | C | 439.0 M | gas | ||||
| a | 24 | C-C torsion | 153 | E | CF | |||||
Source: Shimanouchi, 1972
Notes
| VS | Very strong |
| S | Strong |
| M | Medium |
| W | Weak |
| FR | Fermi resonance with an overtone or a combination tone indicated in the parentheses. |
| CF | Calculated frequency |
| B | 1~3 cm-1 uncertainty |
| 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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