Table 2 Calculated and (tentative) experimental frequencies (cm−1) and IR Intensity (km·mol−1) of compound 3 which are related to the Si4 moiety

From: Neutral 4π-electron tetrasilacyclobutadiene contains unusual features of a Möbius-type aromatic ring

Vibration mode

Frequency

Intensity

Calculated

Experimental

Si-Si Stretching

611.7

577

68.2

Si-Si-Si Out-of-plane bending

529.4

?

7.2

Si-Si-Si In-plane bending

458.7

430

27.1

  1. Calculated values at the BP86 + D3(BJ)/def2-SVP level.
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