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The ab initio calculation methods have been used to calculate the spectral and electroniccharacteristics of difluorocarbene in the ground electronic state(~1A_1),the lowest-lying singlet(~1B_1)andtriplet(~3B_1)states,The optimized equilibrium geometries,rotational constants,harmonic vibrationalfrequencies and energy gaps,electronic charges,dipole moments of these states have been computedwith different basis sets.The calculated vibrational frequency of ~3B_1 state(v_2=522 cm~(-1))and theenergy separation(2.26eV)between ~3B_1 and ~1A_1 states are in good agreement with the experimental re-sults(519 cm~(-1),2.46 eV respectively).According to the calculations the previous assignment ofvibrational symmetries of ~1B_1 state was corrected,and some experimentally undetermined vibrationalfrequencies were predicted.
The ab initio calculation methods have been used to calculate the spectral and electronic characteristics of difluorocarbene in the ground electronic state (~ 1A_1), the lowest-lying singlet (~ 1B_1) and triplet (~ 3B_1) states, The optimized equilibrium geometries, rotational constants, harmonic vibrational frequency sequences and energy gaps, electronic charges, dipole moments of these states have been computed with different basis sets. The vibrational frequency of ~ 3B_1 state (v_2 = 522 cm -1) and theenergy separation (2.26eV) between ~ 3B_1 and ~ 1A_1 states are in good agreement with the experimental re-sults (519 cm -1, 2.46 eV respectively). According to calculations of previous assignment of vibrational symmetries of ~ 1B_1 state was corrected, and some experimentally undetermined vibrational frequencies were predicted.