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Calculated Frequencies for GaAs (Gallium arsenide) 3Π C∞v

19 07 18 15 43
InChI=1S/As.Ga INChIKey=JBRZTFJDHDCESZ-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 dnf
PM3 461
PM6 337
composite G2 223
G3 212
G3B3 188
G4 207
CBS-Q 219

Vibrational frequency in cm-1 (unscaled)
Methods with standard basis sets
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 260R 189R 229R 193R 223R 223R 219R 210R 210R 242R 213R 211R 210R 213R 213R 211R 213R 213R 211R 213R
ROHF   202 234 204 226 226 223 214 214   216 216 215 217 216 214 216 216 214 216
density functional LSDA 466   239   232 232 229 222 222 247   222 222 223   220 223      
BLYP 441R 202R 220R 197R 204R 204R 201R 197R 197R 221R 197R 197R 197R 198R   196R 198R   196R 198R
B1B95 dnf 233R 233R 211R 227R 227R 223R 216R 216R 243R 217R 215R 216R 216R   215R 215R   215R 215R
B3LYP 436R 206R 227R 204R 215R 215R 211R 207R 207R 232R 208R 207R 207R 208R 206R 205R 207R 207R 205R 207R
B3LYPultrafine   206R     215R 215R 211R 207R   232R 208R 207R 207R 208R   205R 207R   205R 207R
B3PW91 434R 208 231 209 222 222 218 213 213R 239R 214R 213R 213 214   212R 213R   212R 213R
mPW1PW91 430R 209R 232R 210R 225R 225R 221R 215R 215R 241R 216R 215R 215R 216R   214R 215R   214R 215R
M06-2X 499R 215R 237R 209R 226R 226R 223R 217R 217R 242R 217R 217R 216R 216R   215R 216R   215R 216R
PBEPBE dnf 253R 226R 204R 215R 215R 211R 207R 207R 231R 208R 207R 207R 208R   206R 207R   206R 207R
PBEPBEultrafine   253R     215R 215R 211R 207R   231R 208R 207R 207R 208R   206R 207R   206R 207R
PBE1PBE 406R 233R 233R 210R 225R 225R 221R 215R 215R 242R 216R 215R 215R 216R   214R 216R   214R 216R
HSEh1PBE 405R 209R 233R 210R 224R 224R 220R 214R 214R 241R 215R 214R 214R 215R   213R 215R   213R 215R
TPSSh 441R 207R 229R 207R 220R 220R 216R 211R 211R 237R 212R 211R 211R 212R 211R 210R 212R 211R 210R 212R
wB97X-D 518R 211R 243R 214R 230R 230R 227R 220R 220R 245R 221R 221R 219R 221R 220R 218R 220R 220R 218R 220R
B97D3 409R 190R 211R 192R 201R 201R 199R 196R 196R 217R 196R 194R 194R 196R 195R 193R 196R 196R 193R 196R
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 317R 202R 237R 202R 221R 221R 217R 212R 212R 246R 217R 220R 220R 227R 226R 214R 225R 229R 214R 226R
MP2=FULL 317R 202R 239R 202R 227R 227R 223R 216R 216R 262R 225R 221R 221R 233R 224R 216R 233R 231R 215R 235R
ROMP2 886 240 240 200 224 224 220 214 214 248 219 223 222 229   217     216 227
MP3         217   213         216 216 223            
MP3=FULL         223   218         216 218 227            
MP4   198     215       207     216 215 224   209 221      
MP4=FULL   199     221       211       217 229   211 228      
B2PLYP 474R 203R 232R 202R 219R 219R 215R 210R 210R 238R 212R 213R 212R 215R   210R 214R   209R 214R
B2PLYP=FULL 475R 203R 232R 202R 220R 220R 217R 211R 211R 243R 214R 213R 213R 216R   210R 215R   210R 216R
B2PLYP=FULLultrafine 475R 203R 232R 202R 220R 220R 217R 211R 211R 243R 214R 213R 213R 216R   210R 215R   210R 216R
Configuration interaction CID   196 233 195 217     209     217   215 224         210 223
CISD   190 233 190 217     208     216   214 225         210 224
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   184 231 184 214 214 210 205 205 243 214 213 212 222   207 220   206 221
QCISD(T)         212     203     212 211 210 221   206 218   205 219
QCISD(T)=FULL         217   214       218   212 226 219 207 224 224 206  
QCISD(TQ)         211   208           210 219 dnf 205 217 dnf    
QCISD(TQ)=FULL         217   213           211 dnf dnf   dnf dnf    
Coupled Cluster CCD   195 232 194 216 216 212 207 207 245 216 215 214 223   209 221   208 221
CCSD         214 214 211 206 206 244 214 214 212 222 223 208 220 225 207 221
CCSD=FULL         220         258 220 214 214 227 221 209 226 227 208 228
CCSD(T)         212 212 209 204 204 242 213 212 211 221 221 206 218 223 205 219
CCSD(T)=FULL         218           219 212 213 226 219 208 225 224 207 227
STO-3G 3-21G 3-21G* 6-31G 6-31G* 6-31G** 6-31+G** 6-311G* 6-311G** 6-31G(2df,p) 6-311+G(3df,2p) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ daug-cc-pVDZ daug-cc-pVTZ

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 192R   192R   132R 148R 211R   214R
ROHF             215   218
density functional LSDA             218R    
BLYP             195R   199R
B1B95             213R   216R
B3LYP 197R   197R   228R 227R 205R   208R
B3LYPultrafine             205R   208R
B3PW91             210R   214R
mPW1PW91             213R   216R
M06-2X             213R   219R
PBEPBE             204R   209R
PBEPBEultrafine             204R   209R
PBE1PBE             213R   217R
HSEh1PBE             212R   216R
TPSSh             209R   212R
wB97X-D 251R   251R   240R 238R 218R   223R
B97D3             193R   196R
Moller Plesset perturbation MP2 213R   213R   259R 258R 226R   229R
MP2=FULL             228R   232R
ROMP2             228   231
MP3             222    
MP3=FULL             223    
MP4             223    
MP4=FULL             225    
B2PLYP             213R   216R
B2PLYP=FULL             213R   217R
B2PLYP=FULLultrafine             213R   217R
Configuration interaction CID             223   228
CISD             224   228
Quadratic configuration interaction QCISD             221   225
QCISD(T)             220   224
QCISD(T)=FULL             221   226
Coupled Cluster CCD             222   226
CCSD             221   225
CCSD=FULL             222   228
CCSD(T)             220   224
CCSD(T)=FULL             221   226
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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