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Calculated Frequencies for I2 (Iodine diatomic) 1Σg D∞h

19 07 18 15 43
InChI=1S/I2/c1-2 INChIKey=PNDPGZBMCMUPRI-UHFFFAOYSA-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
Vibrational frequency in cm-1 (unscaled)
Methods with predefined basis sets
semi-empirical AM1 255

Vibrational frequency in cm-1 (unscaled)
Methods with standard basis sets
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311+G(3df,2p)
hartree fock HF 201R 241R     234R  
density functional BLYP 176 205     190  
B1B95         222  
B3LYP 185 220     207  
B3PW91 190 231     219  
mPW1PW91 193 235     223  
M06-2X   240        
PBEPBE 184 223     207  
wB97X-D   239        
B97D3 177     dnf    
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311+G(3df,2p)
Moller Plesset perturbation MP2 183 231 222   222  
MP2=FULL 183 232     222  
MP3         215  
MP4 170       210  
Configuration interaction CID 174 230     226  
CISD 173 230     226  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311+G(3df,2p)
Quadratic configuration interaction QCISD 167 223     214  
QCISD(T)         207  
Coupled Cluster CCD 170 224     215  
CCSD(T)         207  
CCSD(T)=FULL         207  
3-21G 3-21G* 6-31G* 6-31+G** 6-311G* 6-311+G(3df,2p)

Vibrational frequency in cm-1 (unscaled)
Methods with effective core potentials (select basis sets)
CEP-31G CEP-31G* CEP-121G CEP-121G* LANL2DZ SDD cc-pVTZ-PP aug-cc-pVTZ-PP Def2TZVPP
hartree fock HF 210R   210R   199R 204R 236R   234R
ROHF             236   234
density functional LSDA             229   228
BLYP             198   196
B1B95             227   226
B3LYP 190   190   181 185 213   211
B3LYPultrafine             213   211
B3PW91             223   222
mPW1PW91             227   226
M06-2X             235   232
PBEPBE             214   212
PBEPBEultrafine             214   212
PBE1PBE             229   227
HSEh1PBE             225   224
TPSSh             221   219
wB97X-D             229   227
B97D3             201   200
Moller Plesset perturbation MP2 185   185   179 181 233   230
MP2=FULL             234   231
ROMP2             233   230
MP3             225   220
MP3=FULL             225   220
MP4             221   217
MP4=FULL             222   218
B2PLYP             221   219
B2PLYP=FULL             221   219
B2PLYP=FULLultrafine             221   219
Configuration interaction CID             234   236
CISD             234   236
Quadratic configuration interaction QCISD             224   221
QCISD(T)             219   214
QCISD(T)=FULL             219   215
Coupled Cluster CCD             226   223
CCSD             224   221
CCSD=FULL                 222
CCSD(T)             219   214
CCSD(T)=FULL             219   215
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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