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Calculated Frequencies for SO (Sulfur monoxide) 3Σ C∞v

19 07 18 15 43
InChI=1S/OS/c1-2 INChIKey=XTQHKBHJIVJGKJ-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 1037
PM6 1090
composite G2 1318
G3 1318
G3B3 1123
G3MP2 1318R
G4 1148
CBS-Q 1309
molecular mechanics DREIDING 1244

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(D+d)Z cc-pV(T+d)Z cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1357R 1114R 1254R 1097R 1318R 1318R 1312R 1309R 1309R 1339R 1344R 1309R 1298R 1342R 1341R 1285R 1336R 1339R 1311R 1350R 1346R 1345R 1299R 1350R 1346R 1345R 1286R 1336R
ROHF   1136 1263 1097 1318 1318 1340 1309 1309   1378 1309 1317 1372 1341 1285 1336 1339 1311 1382 1380 1380 1319 1381 1380 1379 1314 1369
density functional LSDA 1141 992 1066 957 1119 1119 1120 1107 1107 1146   1118 1103 1145   1108 1144   1113R 1155R 1154R 1154R 1102R 1153R 1154 1153R    
BLYP 1086R 928R 985R 896R 1037R 1037R 1035R 1021R 1021R 1063R 1073R 1032R 1022R 1062R   1028R 1061R   1033R 1073R 1074R 1073R 1022R 1072R 1074 1072R 1028R 1062R
B1B95 1197R 1112R 1112R 1002R 1169R 1169R 1169R 1158R 1158R 1190R dnf 1166R 1152R 1193R 1184 1153R 1191R 1184 1162R 1202R 1201R 1201R 1152R 1201R 1201 1201R 1153R 1191R
B3LYP 1162R 1002R 1069R 965R 1121R 1121R 1120R 1109R 1109R 1147R 1156R 1117R 1106R 1147R 1152R 1108R 1146R 1151R 1116R 1158R 1157R 1157R 1106R 1157R 1158 1156R 1108R 1146R
B3LYPultrafine   1002R     1121R 1121R 1120R 1109R   1147R 1156R 1117R 1106R 1147R   1108R 1146R   1116R 1158R 1157R 1157R 1106R 1157R 1158 1156R 1108R 1146R
B3PW91 1176R 1021 1091 984 1146 1146 1146 1135 1135R 1170R 1180R 1144R 1130 1172   1133R 1170R   1141R 1182R 1181R 1181R 1130R 1181R 1181 1181R 1133R 1170R
mPW1PW91 1195R 1039R 1111R 1001R 1166R 1166R 1166R 1154R 1154R 1190R 1199R 1164R 1150R 1192R   1152R 1190R   1161R 1202R 1200R 1200R 1150R 1201R 1201 1200R 1152R 1190R
M06-2X 1246 1072R 1142R 1041R 1201R 1201R 1199R 1190R 1190R 1221R 1225R 1198R 1184R 1220R   1181R 1217R   1194R 1228R 1228R 1226R 1184R 1227R 1229 1225R 1181R 1217R
PBEPBE 1113R 958R 1021R 924R 1075R 1075R 1074R 1059R 1059R 1100R 1110R 1071R 1060R 1100R   1066R 1099R   1071R 1111R 1111R 1111R 1061R 1110R 1111 1110R 1066R 1099R
PBEPBEultrafine   958R     1075R 1075R 1074R 1059R   1100R 1110R 1071R 1060R 1100R   1066R 1099R   1071R 1111R 1111R 1111R 1061R 1110R 1111 1110R 1066R 1099R
PBE1PBE 1199R 1113R 1113R 1002R 1168R 1168R 1167R 1156R 1156R 1191R 1200R 1165R 1152R 1193R   1153R 1191R   1162R 1203R 1202R 1202R 1152R 1202R 1202 1201R 1153R 1191R
HSEh1PBE 1195R 1035R 1108R 997R 1163R 1163R 1162R 1151R 1151R 1187R 1196R 1160R 1146R 1188R   1148R 1186R   1157R 1199R 1197R 1197R 1147R 1198R 1197 1197R 1148R 1186R
TPSSh 1153R 995R 1059R 962R 1116R 1116R 1116R 1103R 1103R 1141R 1150R 1114R 1099R 1143R 1146R 1103R 1141R 1146R 1109R 1152R 1152R 1152R 1100R 1151R 1152 1151R 1104R 1141R
wB97X-D 1208R 1055R 1107R 1019R 1185R 1185R 1186R 1175R 1175R 1213R 1225R 1179R 1161R 1211R 1218R 1162R 1209R 1218R 1182R 1226R 1226R 1225R 1163R 1225R 1227 1224R 1163R 1210R
B97D3 1101R 956R 1017R 919R 1066R 1066R 1065R 1053R 1053R 1092R 1099R 1063R 1052R 1092R 1095R 1055R 1090R 1095R 1059R 1101R 1101R 1100R 1052R 1100R 1101 1100R 1055R 1090R
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(D+d)Z cc-pV(T+d)Z cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1402 1360R 1087R 1364R 1100R 1100R 1097R 1098R 1098R 1126R 1151R 1100R 1074R 1138R 1148R 1072R 1135R 1148R 1079R 1149R 1155R 1147R 1075R 1148R 1155R 1147R 1073R 1136R
MP2=FULL   1361R 1087R 1364R 1104R 1104R 1101R 1099R 1099R 1135R 1155R 1100R 1076R 1140R 1151R 1076R 1141R 1153R 1081R 1151R 1158R 1152R 1076R 1151R 1159R 1150R 1077R 1144R
ROMP2 dnf 1059 1059 1711 974 974 999 970 970 1034 1090 992 942 1060   1025     967 1074 1088 1085 949 1074 1089 1084 1028 1074
MP3         1180   1181         1185 1157 1219         1165 1228 1234 1224 1159 1228 1234 1224    
MP3=FULL         1185   1186         1186 1159 1222         1168 1231 1237 1230 1162 1232 1239 1228    
MP4   1163     1080     1069 1068     1070 1051 1105   1048 1102   1060 1116 1122 1114 1053 1115 1121 1112    
MP4=FULL   1162     1085       1069       1053 1108   1052 1107   1063 1119 1124 1118 1055 1116 1123 1114    
B2PLYP   944R 1024R 888R 1086R 1086R 1083R 1076R 1076R 1117R 1130R 1080R 1064R 1119R   1063R 1115R   1080R 1131R 1132R 1129R 1066R 1130R 1133R 1128R 1064R 1116R
B2PLYP=FULL   944R 1024R 888R 1088R 1088R 1085R 1077R 1077R 1120R 1131R 1080R 1065R 1120R   1065R 1117R   1080R 1132R 1133R 1130R 1067R 1131R 1134R 1129R 1066R 1118R
B2PLYP=FULLultrafine   944R 1024R 888R 1088R 1088R 1085R 1077R 1077R 1120R 1131R 1080R 1065R 1120R   1065R 1117R   1080R 1132R 1133R 1130R 1067R 1131R   1129R 1066R 1118R
Configuration interaction CID   1241 1150 1189 1209     1213     1262   1188 1255         1197 1263 1270 1260 1190 1264 1271 1261 1184 1251
CISD   1068 1120 1032 1191     1193     1247   1169 1239         1181 1249 1256 1245 1172 1249 1256 1246 1167 1236
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(D+d)Z cc-pV(T+d)Z cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   699 1057 618 1138 1138 1134 1136 1136 1173 1188 1136 1115 1182   1107 1175     1192 1197 1185 1118 1192 1198 1186 1109 1175
QCISD(T)         1097     1095     1145 1094 1071 1137   1065 1130   1084 1148 1153 1141 1074 1147 1153 1141 1066 1131
QCISD(T)=FULL         1102   1095       1149   1074 1140 1150 1076 1137 1155 1088 1151 1156 1147 1077 1150 1157 1145 1072 1141
Coupled Cluster CCD   1263 1125 1217 1175 1175 1174 1178 1178 1204 1225 1178 1153 1217   1148 1212     1225 1233 1222 1155 1226 1233 1222 1149 1213
CCSD         1143 1143 1140 1145 1144 1178 1196 1143 1121 1188 1199 1114 1182 1197 1134 1199 1205 1193 1124 1199 1205 1193 1115 1183
CCSD=FULL         1149         1189 1203 1144 1124 1192 1203 1119 1188 1203 1138 1203 1209 1200 1128 1205 1212 1199 1121 1192
CCSD(T)         1102 1102 1097 1101 1101 1135 1151 1101 1076 1142 1153 1071 1136 1151 1090 1153 1159 1147 1080 1153 1159 1147 1072 1137
CCSD(T)=FULL         1107           1157 1101 1079 1146 1156 1076 1142 1156   1156 1162 1153 1082 1157 1164 1152 1077 1149
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(D+d)Z cc-pV(T+d)Z cc-pV(Q+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ 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 1085R 1307R 1083R 1307R 1104R 1122R     1347R
ROHF                 1379
density functional BLYP                 1073R
B1B95 969 1154             1201R
B3LYP 948R 1108R 947R 1113R 956R 967R     1157R
B3LYPultrafine                 1157R
B3PW91                 1182R
mPW1PW91                 1201R
M06-2X                 1228R
PBEPBE                 1111R
PBEPBEultrafine                 1111R
PBE1PBE                 1202R
HSEh1PBE                 1198R
TPSSh                 1152R
wB97X-D 984R 1176R 984R 1179R 996R 1024R     1226R
B97D3                 1100R
Moller Plesset perturbation MP2 1338R 1086R 1326R 1091R 1312R 1290R     1148R
MP2=FULL                 1151R
ROMP2                 1081
B2PLYP                 1130R
B2PLYP=FULL                 1131R
B2PLYP=FULLultrafine                 1131R
Configuration interaction CID                 1261
CISD                 1246
Quadratic configuration interaction QCISD                 1189
QCISD(T)                 1145
QCISD(T)=FULL                 1150
Coupled Cluster CCD                 1224
CCSD                 1196
CCSD=FULL                 1202
CCSD(T)                 1151
CCSD(T)=FULL                 1156
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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