Table 2. Normal Modes (cm–1) of SF6a.
| symm | NM | scaled | expb | Δν | % | free | assignment |
|---|---|---|---|---|---|---|---|
| T2u | 328.2 | 346.9 | (345.7)c | 1.2 | 0.3 | 326.9 | ν6, antisymm degenerate bending |
| T2g | 489.6 | 517.5 | 523.5 | 6 | 1.2 | 488.7 | ν5, symm degenerate bending |
| T1u | 578.3 | 611.3 | (611) | 0.3 | 0.05 | 578.9 | ν4, antisymm degenerate bending |
| Eg | 626.7 | 662.4 | 644 | 18.4 | 2.9 | 627.1 | ν2, symm degenerate stretching |
| A1g | 729.6 | 771.2 | 775 | 3.8 | 0.5 | 728.0 | ν1, symm stretching |
| T1u | 925.7 | 978.4 | (936) | 42.4 | 4.5 | 934.2 | ν3, antisymm degenerate stretching |
a
XP-PCM results with f = 1.20 at the PBE0/6-311G(d) level of theory. TSARE = 0.05. Vibrational frequencies (NM) have been scaled by a factor of 1.057, obtained through a fitting procedure for the calculated frequencies of the isolated molecule (without XP-PCM).
b
P.R. Salvi and V. Schettino.22
c
This frequency has been obtained from the analysis of combination bands. Δν represents the absolute error in cm–1, while with % are reported the absolute error in percentage. The assignment has been taken from Herzberg.53 Symmetries for the “free” molecule calculated frequencies at the same XP-PCM level of theory are reported.