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Calculated Frequencies for CS (carbon monosulfide) 1Σ C∞v

19 07 18 15 43
InChI=1S/CS/c1-2 INChIKey=DXHPZXWIPWDXHJ-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 1115
composite G4 1296
CBS-Q 1426
molecular mechanics DREIDING 1685

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 1668 1285 1419 1295 1296 1426 1428 1430 1430 1420 1428 1421 1431 1421 1422 1420 1419 1422 1423 1419
density functional LSDA 1351 1146 1258 1158 1271 1271 1282 1289 1289 1280     1280 1292   1282        
BLYP   1094 1208 1108 1217 1217 1226 1230 1230 1227     1227 1237   1229        
B1B95 1402   1296 1194 1324 1314 1322 1326 1326 1316     1319 1333   1328 1333      
B3LYP 1380 1163 1281 1173 1289 1289 1297 1301 1301 1296 1312 1300 1298 1305 1305 1297 1305 1306 1308  
B3LYPultrafine         1289                       1304      
B3PW91   1172 1289 1187 1304 1304 1311 1316 1316 1307     1310 1315   1308 1315      
mPW1PW91 1494 1187 1305 1201 1320 1320 1326 1330 1330 1322     1326 1329   1323        
M06-2X     1297   1329         1328 1360R     1333     1332      
PBEPBE   1116 1225 1132 1240 1240 1249 1252 1252 1247 1264   1249 1256   1250 1256   1259  
PBEPBEultrafine         1243                              
PBE1PBE         1320                              
HSEh1PBE   1183     1318   1325             1327            
TPSSh         1282   1288     1284       1293            
wB97X-D     1326   1332   1337   1340     1331 1337 1335     1335      
B97D3   1118     1248   1254   1258   1266 1254   1261     1261     1259R
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   1104 1267 1135 1310 1310 1316 1318 1318 1293   1305 1293 1299 1304 1283 1296 1303 1301  
MP2=FULL   1103 1267 1135 1314 1314 1319 1320 1320 1300     1296 1307 1309 1286 1308   1311  
MP3         1390                              
MP3=FULL         1393   1399                          
MP4   796 1116 854 1157 1157 1162 1164         1143 1168            
B2PLYP         1271         1271       1277     1276      
B2PLYP=FULLultrafine         1272R               1271R 1279R     1280      
Configuration interaction CID   1207 1356 1221 1385 1385 1389 1393         1374 1379            
CISD   1162 1329 1178 1357 1357 1362 1365         1348 1359            
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   1045 1257 1058 1278 1278 1284 1288 1288 1279     1271 1288     1287   1291  
QCISD(T)   1059 1225 1084 1258 1258 1263 1263         1243 1253            
Coupled Cluster CCD   1183 1333 1199 1364 1364 1369 1372         1351 1354            
CCSD   1141 1299 1158 1329 1329 1335 1337   1318     1317 1325     1323      
CCSD=FULL         1334         1325       1335     1336      
CCSD(T)   1077 1242 1100 1275 1275 1281 1281 1281   1282   1261 1269         1271  
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 1288 1426 1280 1402 1288 1308     1426
density functional B1B95 1179 1299              
B3LYP 1155 1278 1153 1265 1156 1174     1311
PBEPBE                 1262
Moller Plesset perturbation MP2 1123 1288 1125 1278 1120 1131     1308
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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