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Calculated Frequencies for PO (Phosphorus monoxide) 2Π C∞v

19 07 18 15 43
InChI=1S/OP/c1-2 INChIKey=LFGREXWGYUGZLY-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 1461
PM6 1277
composite G2 1404
G3 1404
G3B3 1234
G3MP2 1404
G4 1259
CBS-Q 1390
molecular mechanics DREIDING 1251

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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1427 815 790 713 1404 1404 1401 1416 1416 1437 1434 1402 1367 1434 1435 1357 1428 1433 1395 1442 1435 1369 1441 1436 1428
ROHF     790 1197 1404 1404 1401 1416 1424   1434 1408 1367 1434 1435 1355 1428 1434 1394 1441 1436 1374 1442 1437  
density functional LSDA dnf 1107 1209 dnf dnf 1211 1208 dnf 1217 1240 dnf dnf 1182 1235   1178 dnf   1196 1244 1242 1181 1243 1241  
BLYP 1162 1054 1147 987 1152 1152 1147 1153 1153 1182 1181 1150 1126 1174   1120 1170   1139 1185 1181 1125 1183 1180  
B1B95 1268   1262 1094 1267 1267 1262 1272 1272 1289 dnf 1265 1233 1286   1223 1283   1252 1297 1294 1232 1296 1294  
B3LYP 1240 1130 1231 1055 1233 1233 1226 1236 1236 1259 1258 1229 1203 1253 1257 1195 1249 1256 1218 1263 1259 1202 1262 1258  
B3LYPultrafine   1130     1231 1232 1225 1234     1258 1228 1202 1252   1193 1248   1216 1262 1258 1200 1261 1257  
B3PW91 1249 1142 1242 1067 1246 1246 1241 1249 1249 1270 1270 1244 1216 1266   1208 1263   1230 1275 1272 1214 1274 1272  
mPW1PW91 1267 1160 1260 1082 1264 1264 1259 1267 1267 1287 1287 1262 1233 1283   1224 1279   1247 1292 1289 1232 1291 1288  
M06-2X 1307 1215 1303 dnf 1309 dnf dnf dnf dnf 1329 dnf dnf dnf dnf   1260 1318   1295 1330 1326 1274 1329 1326  
PBEPBE 1182 1074 1165 1005 1172 1172 1168 1174 1174 1198 1199 1171 1145 1194   1140 1190   1158 1203 1200 1144 1202 1199  
PBEPBEultrafine   1072     1171 1171 1167 1173     1199 1170 1144 1193   1139 1189   1156 1203 1199 1143 1201 1199  
PBE1PBE 1270   1258 dnf 1263 1264 dnf dnf dnf 1285 dnf dnf 1232 dnf   dnf 1279   1247 1292 1288 1231 1291 1288  
HSEh1PBE 1264 1153 1255 dnf 1260 1260   dnf dnf 1283 dnf 1256 1228 dnf   dnf dnf   1243 1289 1285 1227 1288 1285  
TPSSh 1229 1119 1208 1045 1218 1219 1214 1221 1221 1242 1244 1219 1190 1240 1243 1184 1237 1242 1203 1249 1246 1189 1248 1245  
wB97X-D 1273 1197 1299 1120 1288 1288 1282 1295 1295 1308 1301 1289 1282 1307 1307 1245 1304 1306 1277 1308 1305 1258 1311 1308  
B97D3 1166 1066 1162 1000 1168 1168 1164 1171 1171 1198 1200 1169 1142 1194 1198 1137 1191 1198 1155 1205 1202 1141 1204 1201 1192R
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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1293 640 1124 5472 4103 4103 3343 3767 3767 1543 1224 4298 6263 1489 1301 1267 1444 1288 4392 1312 1299 1298 1312 1299  
MP2=FULL 1294 641 1125 985 4069 4069 3309 3743 3741 1430 1223 4249 6201 1410 1276 1309 1346 1262 dnf 1283 1264 1305 1292 1279  
ROMP2 1270 1138 dnf 974 1162 1162 1153 1180 1180 1195 1199 1163 1133 1198   1110     1147 1208 1194 1132 1207 1194  
MP3         2904   2904       1345 2428 dnf 1353         1698 1356 1347 4212 1356 1347  
MP3=FULL   1219 1369 1152 2866 2866 2032 2147 2147 1351 1348 2375 4688 1355   1798 1348   1638 1358 1352 4126 1358 1350  
MP4   632     dnf     5975 dnf   1213 1318 1014 2464   1001 2000     1518 1471 1027 1559 1490  
MP4=FULL   624     1477       dnf   1192   1022 1976   1015 1697     1397 1314 1029 1466 1413  
B2PLYP 1349 dnf 1164 2106 1178 dnf 1173 dnf 1186 1212 1215 dnf dnf 1209   1134 1201   1163 1220 1213 1145 1219 1213  
B2PLYP=FULL 1349 3376 1164 2107 1180 1180 1175 1188 1188 1214 1216 1176 1146 1210   1135 1205   1164 1221 1215 1145 1220 1214  
B2PLYP=FULLultrafine 1347 3284 1163 2110 1178R 1179 1174 1186 1186 1213 1215 1175 1144R 1210R   1134 1204   1164 1220 1215 1144 1220 1214  
Configuration interaction CID   1179 1364 1108 2718     2084     1345               1533 1356 1347 3818 1356 1348  
CISD   1141 1286 1060 3016     2283     1330               1778 1339 1331 4931 1339 1332  
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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1051 1170 898 1378 1379 1520 1459 1459 1247 1252 1406 1273 1252   1378 1243   1494 1259 1251 1242 1260 1251  
QCISD(T)         1304     1345     1213 1334 1250 1214   1288 1203   1316 1219 1210 1258 1219 1209  
QCISD(T)=FULL         1308   1350       1218   1255 1216 1221 1298 1210 1221 1321 1222 1218 1259 1222 1213  
QCISD(TQ)         1239   1253       1249   1205 1246 1253 1223 1237                
QCISD(TQ)=FULL         1246   1262       1253   1210 1249 1255 1232 1245 dnf              
Coupled Cluster CCD   1140 1290 1076 3227 3227 2388 2605 2603 1322 1312 3004 2247 1325   4526 1315   2345 1326 1316 2516 1326 1317  
CCSD         1242     1322   1279 1283 1242 1198 1284 1291 1177 1275 1288 1278 1290 1282 1197 1291 1283  
CCSD=FULL         1247         1287 1289 1241 1202 1288 1295 1179 1283 1295 1306 1295 1291 1198 1296 1288  
CCSD(T)         1060 1060 1792 1998 dnf 1239 1225     1237 1233   1224 1230   1234 1225   1234 1225  
CCSD(T)=FULL         1052           1230 2198 1102 1235 dnf 3676 1227 dnf   1238 1233   1237 1228  
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 aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ 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 655 1374 655 1377 701 725     1436
density functional B1B95 1041 1223              
B3LYP 1028 1204 1029 1205 1053 1077     1260
PBEPBE                 1201
wB97X-D 1070 1232 1071 1235 1097 1137      
Moller Plesset perturbation MP2 4130 5636 5100 5476 966 5538     1284
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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