Skip to main content
. Author manuscript; available in PMC: 2019 Sep 11.
Published in final edited form as: J Chem Phys. 2019 Aug 7;151(5):054312. doi: 10.1063/1.5110670

Table 2.

Anharmonic vibrational frequencies (ω, cm-1) and IR intensities (I, km/mol) for LiCCCN and NaCCCNevaluated at the MP2/aug-cc-pVTZ level.

LiCCCN NaCCCN
Symmetry / Mode ω I ω I
π MC1C2bend 104 58.00 71 23.14
π C1C2C3bend 264 38.53 263 28.29
π C2C3N bend 534 3.09 555 3.54
σ M-C1 stretch 586 34.18 292 20.84
   σ C2-C3stretch 919 62.53 894 26.32
   σ C1-C2stretch 1956 9.54 1945 0.82
  σ C3-N stretch 2137 18.14 2134 51.01