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Table 1

Observed and calculated wavenumbers with their assignments of the IR active fundamental modes of HMT.

Wavenumbers/cm-1
Assignment Obs. Calc. Intensity/km mol-1

ν 25 487.9 1.5
ν 24 669.2b 668.8 23
ν 23 817.8a 831.2 17
ν 22 1014.4a 1020.5 143
ν 21 1240.3a 1252.4 61
ν 20 1362.5a 1378.5 15
ν 19 1463.0a 1484.6 17
ν 18 2881.1b 3075.2 105
ν 17 2957.2b 3126.2 57

Notes.

(a)

The values were obtained from the rotational analysis and fit (see the text below),

(b)

indicates those obtained from the maximum absorption. The last column lists integrated band intensities as obtained through the DFT calculation.

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