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Calculated Frequencies for SiO (Silicon monoxide) 1Σ C∞v

19 07 18 15 43
InChI=1S/OSi/c1-2 INChIKey=LIVNPJMFVYWSIS-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 AM1 1251
PM6 335
composite G2 1406
G3 1406
G3B3 1245
G3MP2 1406R
G4 1269
CBS-Q 1402
molecular mechanics DREIDING 1274

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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1489R 1350R 1441R 1241R 1407R 1407R 1383R 1412R 1412R 1417R 1400R 1385R 1350R 1403R 1408R 1328R 1396R 1405R 1409 1403R 1345 1409 1402R 1330R 1396R
density functional LSDA 1260 1167 1253 1081 1223 1223 1208 1229 1229 1249     1180 1233   1167       1237R     1235R    
BLYP 1224R 1128R 1204R 1044R 1174R 1174R 1158R 1176R 1176R 1200R 1183R 1164R 1137R 1182R   1123R 1177R     1186R     1184R 1125R 1177R
B1B95 1319R 1306R 1306R 1129R 1271R 1271R 1254R 1276R 1276R 1289R 1275R 1259R 1224R 1275R   1208R 1270R     1279R     1278R 1211R 1270R
B3LYP 1295R 1194R 1276R 1106R 1245R 1245R 1228R 1249R 1249R 1268R 1251R 1233R 1204R 1251R 1258R 1188R 1246R 1256R 1261 1254R 1201 1259 1252R 1190R 1246R
B3LYPultrafine   1194R     1245R 1245R 1228R 1249R   1268R 1251R 1233R 1204R 1251R   1188R 1246R     1254R     1252R 1190R 1246R
B3PW91 1298R 1197 1280 1111 1253 1253 1237 1256 1256R 1272R 1258R 1242R 1209 1258   1195R 1254R     1262R     1260R 1197R 1253R
mPW1PW91 1316R 1212R 1296R 1124R 1268R 1268R 1252R 1271R 1271R 1286R 1272R 1256R 1222R 1272R   1209R 1268R     1276R     1274R 1211R 1267R
M06-2X 1368R 1263R 1350R 1162R 1309R 1309R 1290R 1311R 1311R 1322R 1303R 1294R 1266R 1303R   1245R 1298R     1305R     1303R 1247R 1297R
PBEPBE 1233R 1134R 1211R 1052R 1185R 1185R 1170R 1187R 1187R 1206R 1193R 1175R 1145R 1193R   1133R 1188R   1202 1197R     1195R 1135R 1188R
PBEPBEultrafine   1134R     1185R 1185R 1170R 1187R   1206R 1193R 1175R 1145R 1193R   1133R 1188R     1197R     1195R 1135R 1188R
PBE1PBE 1317R 1295R 1295R 1123R 1267R 1267R 1250R 1270R 1270R 1284R 1271R 1254R 1221R 1271R   1207R 1266R     1274R     1273R 1209R 1266R
HSEh1PBE 1313R 1206R 1292R 1119R 1263R 1263R 1246R 1267R 1267R 1283R 1268R 1251R 1217R 1268R   1203R 1263R     1272R     1271R 1205R 1263R
TPSSh 1282R 1180R 1256R 1096R 1232R 1232R 1218R 1235R 1235R 1250R 1238R 1223R 1190R 1239R 1245R 1178R 1234R 1242R   1242R     1241R 1180R 1234R
wB97X-D 1341R 1219R 1298R 1146R 1274R 1274R 1262R 1271R 1271R 1287R 1273R 1256R 1237R 1271R 1278R 1217R 1267R 1276R   1278R     1274R 1219R 1267R
B97D3 1232R 1128R 1221R 1048R 1193R 1193R 1179R 1198R 1198R 1216R 1204R 1187R 1153R 1204R 1210R 1141R 1199R 1208R   1207R     1206R 1143R 1199R
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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1225R 1054R 1179R 1000R 1176R 1176R 1159R 1195R 1195R 1197R 1187R 1171R 1132R 1193R 1198R 1106R 1177R 1191R 1200 1185R 1129 1200 1185R 1108R 1177R
MP2=FULL 1225R 1055R 1181R 1001R 1179R 1179R 1163R 1196R 1196R 1206R 1191R 1173R 1135R 1197R 1210R 1109R 1188R 1205R 1204 1196R 1128 1204 1189R 1112R 1192R
MP3         1339   1339                         1336     1336    
MP3=FULL         1341   1319                         1344     1338    
MP4         982     1012           1068           1074     1073    
MP4=FULL                                       1088     1077    
B2PLYP 1218R 1108R 1215R 1026R 1199R 1199R 1184R 1207R 1207R 1223R 1211R 1190R 1153R 1212R   1138R 1204R     1213R     1212R 1140R 1204R
B2PLYP=FULL 1217R 1108R 1216R 1026R 1199R 1199R 1185R 1207R 1207R 1226R 1212R 1190R 1154R 1213R   1139R 1207R     1216R     1213R 1141R 1208R
B2PLYP=FULLultrafine 1217R 1108R 1216R 1026R 1199R 1199R 1185R 1207R 1207R 1226R 1212R 1190R 1154R 1213R   1139R 1207R     1216R     1213R 1141R 1208R
Configuration interaction CID   1251 1349 1157 1318     1337     1323   1270 1328           1324     1323 1243 1317
CISD   1218 1316 1123 1296     1315     1309   1247 1313           1311     1310 1226 1304
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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1102 1213 986 1209 1209 1194 1233 1233 1240 1238 1204 1152 1239   1137 1231   1248 1240     1240 1139 1232
QCISD(T)         1195     1211     1208 1187 1139 1210   1125 1201     1207     1208 1126 1202
QCISD(T)=FULL         1198   1187       1209   1142 1213 1233 1127 1212 1232   1220     1210 1130 1216
Coupled Cluster CCD   1225 1322 1133 1292 1292 1269 1311 1312 1306 1294 1281 1244 1300   1213 1288     1294 1240 1307 1294 1215 1288
CCSD         1268 1268 1248 1286 1286 1285 1275 1258 1217 1280 1289 1192 1270 dnf   1277     1276 1194 1270
CCSD=FULL         1270         1292 1280 1260 1220 1283 1301 1195 1280 1299   1286     1280 1197 1283
CCSD(T)   1115     1209 1209 1196 1227 1227 1229 1222 1202 1155 1225 1236 1137 1215 1231 1233 1223 1152 1232 1222 1139 1215
CCSD(T)=FULL         1212           1226 1204 1157 1228 1247 1140 1225 1245   1233 1152 1235 1226 1143 1229
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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ 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 1207R 1366R 1203R 1369R 1265R 1260R     1403R
density functional BLYP                 1187R
B1B95 1084 1230             1279R
B3LYP 1076R 1220R 1077R 1220R 1127R 1122R     1255R
B3LYPultrafine                 1255R
B3PW91                 1261R
mPW1PW91                 1275R
M06-2X                 1307R
PBEPBE                 1197R
PBEPBEultrafine                 1197R
PBE1PBE                 1274R
HSEh1PBE                 1271R
TPSSh                 1242R
wB97X-D 1103R 1245R 1105R 1247R 1155R 1154R     1276R
B97D3                 1208R
Moller Plesset perturbation MP2 972R 1154R 978R 1153R 1018R 1024R     1194R
MP2=FULL                 1198R
B2PLYP                 1216R
B2PLYP=FULL                 1217R
B2PLYP=FULLultrafine                 1217R
Configuration interaction CID                 1328
CISD                 1313
Quadratic configuration interaction QCISD                 1241
QCISD(T)                 1212
QCISD(T)=FULL                 1216
Coupled Cluster CCD                 1300
CCSD                 1280
CCSD=FULL                 1283
CCSD(T)                 1225
CCSD(T)=FULL                 1230
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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