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Calculated Frequencies for CP (Carbon monophosphide) 2Σ C∞v

19 07 18 15 43
InChI=1S/CP/c1-2 INChIKey=GDPLAAHPHNAIGW-UHFFFAOYSA-N


Click on an entry for details.
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 PM6 1356
molecular mechanics DREIDING 1382

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 cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF   917   915 1011 1011 1007 1025   1020   996 1008 1016   1006       1015
ROHF   1335 1460   1453 1453 1447 1461         1444 1448            
density functional LSDA 1414 1199 1283 1183 1266 1266 1264 1284 1284 1270     1262 1279   1259        
BLYP   1149 1228 1130 1210 1210 1207 1224         1208 1222            
B1B95 1441   1306 1193 1301 1295 1293 1307 1307 1294     1289 1303   1290        
B3LYP   1190 1282 1171 1268 1268 1264 1283   1272   1270 1264 1278   1259        
B3LYPultrafine                                 1277      
B3PW91 1196   1289   1280 1280 1278 1296 1296 1284     1276 1289   1272        
mPW1PW91   1198     1289 1289 1287 1306         1285 1297            
M06-2X     1326   1310           1332R                  
PBEPBE                     1253                  
PBE1PBE         1292                              
HSEh1PBE   1199     1288   1286             1295            
TPSSh         1266   1264     1268       1273            
wB97X-D     1296   1282   1280   1303     1286 1280 1291     1289      
B97D3   1146     1222   1220   1235   1238 1220   1229     1228     1231R
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 cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2 1267 1001 1193 978 1542 1209 1210 1609 1255 1569   1208 1192 1269 1310 1193 1271 1311 1285  
MP2=FULL   1002     1217 1217 1219 1261 1261       1200   1331 1202     1314  
MP3=FULL         2094   2114                          
MP4         1249     1285           1290            
B2PLYP         1424                 1429            
B2PLYP=FULLultrafine         1426R               1421R 1431R     1429      
Configuration interaction CID         1157     1187                        
CISD         1207                              
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 cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   1130     1267 1267 1263 1276 1275       1441 1271         1274  
QCISD(T)               1272                        
Coupled Cluster CCD         1186     1217                        
CCSD               1276                        
CCSD(T)         1257 1257   1267                        
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 cc-pV(T+d)Z 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 910 972 898 973 916 940     1021
density functional B1B95 1145                
B3LYP 1138 1234 1135 1227 1167 1188     1285
PBEPBE                 1250
Moller Plesset perturbation MP2 948 1123 947 1153 974 1002     1619
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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