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. 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 5.

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

MgCCCN CaCCCN
Symmetry / Mode ω I ω I
π MC1CM2 bend 79 0.16 62 0.47
π C1C2C3 bend 262 5.69 243 6.62
 σ M-C1 stretch 401 70.53 296 55.72
π C2C3N bend 515 2.68 486 3.30
  σ C2-C3stretch 928 54.22 906 54.24
  σ C1-C2stretch 1936 9.42 1940 11.11
 σ C3-N stretch 2389 37.29 2177 24.34