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Calculated Frequencies for CH3D (methane-d) 1A1 C3v

19 07 18 15 43
InChI=1S/CH4/h1H4/i1D INChIKey=VNWKTOKETHGBQD-MICDWDOJSA-N


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An R subscript indicates raman activity data is available.
For a comparison of experimental versus calculated see section IV.C.1 Compare vibrational frequencies
Methods with predefined basis sets

Methods with standard basis sets
3-21G* 6-31G* 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF               freq
density functional M06-2X freq   freqR          
B97D3       freq       freqR
Moller Plesset perturbation B2PLYP=FULLultrafine   freqR     freqR freqR freq  
3-21G* 6-31G* 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ aug-cc-pVTZ daug-cc-pVTZ
For descriptions of the methods (AM1, HF, MP2, ...) and basis sets (3-21G, 3-21G*, 6-31G, ...) see the glossary in section I.C. Predefined means the basis set used is determined by the method.
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