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Calculated Frequencies for BF (Boron monofluoride) 1Σ C∞v

19 07 18 15 43
InChI=1S/BF/c1-2 INChIKey=YFSQMOVEGCCDJL-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 1455R
PM3 1416R
PM6 1250
composite G2 1471R
G3 1471R
G3B3 1401
G3MP2 1471R
G4 1430
CBS-Q 1415R
molecular mechanics DREIDING 1088

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1653R 1480R 1480R 1283R 1471R 1471R 1447R 1455R 1455R 1496R 1497R 1497 1495R 1393R 1497R 1496R 1363R 1493R 1496R 1497 1390R 1501R 1495R 1364R 1493R
density functional LSDA 1506 1414 1414 1249 1411 1411 1374 1390 1390 1438 1420 1420 1411 1353 1419 1417 1314 1411 1415 1419   1422 1412    
BLYP 1450R 1362R 1362R 1199R 1350R 1350R 1306R 1329R 1329R 1382R 1352 1352 1345 1297R 1355R 1351 1256R 1345 1348 1356   1358 1345 1259R 1344R
B1B95 1536R 1415R 1415R 1247R 1405R 1405R 1370R 1382R 1382R 1429R 1413 1413 1413 1343R 1414R 1413 1308R 1408 1411 1416   1416 1407 1203R 1406R
B3LYP 1521R 1413R 1413R 1241R 1401R 1401R 1362R 1380R 1380R 1430R 1406R 1407 1401R 1342R 1409R 1406R 1304R 1400R 1403R 1410 1335 dnf 1401 1307R 1400R
B3LYPultrafine 1521 1413 1413 1242 1401R 1402 1362 1380 1380 1431 1407 1407 1400 1342 1410 1406 1304 1400R 1403     1412 1401 1307R 1400R
B3PW91 1521R 1403 1403 1234 1396 1396 1361 1374 1374R 1423R 1405 1405 1400 1333 1407 1404 1298R 1400 1402 1408   1409 1401 1301R 1399R
mPW1PW91 1535R 1415R 1415R 1244R 1408R 1408R 1373R 1384R 1384R 1433R 1416 1416 1413 1343R 1419R 1416 1308R 1412 1414 1420   1421 1413 1310R 1411R
M06-2X 1568 1430 1430 1262 1421R 1421 1389 1398 1398 1441 1426R 1428 1430 1362 1429 1431 1329 1422 1428     1429 1421 1333R 1420R
PBEPBE 1458R 1361R 1361R 1199R 1352R 1352R 1313R 1329R 1329R 1381R 1357R 1357 1351 1294R 1361R 1357 1255R 1351R 1354 1362   1364 1352 1258R 1351R
PBEPBEultrafine 1458 1362 1362 1200 1352R 1352 1313 1329 1329 1381 1357 1357 1351 1294 1361 1356 1255 1351 1353     1364 1352 1258R 1351R
PBE1PBE 1541 1417 1417 1245 1409R 1410 1375 1387 1387 1435 1419 1419 1414 1344 1422 1418 1309 1414 1416     1424 1414 1311R 1413R
HSEh1PBE 1538 1414 1414 1242 1406R 1407 1372 1385 1385 1434 1416 1416 1411 1343 1419 1415 1307 1411 1413     1420 1411 1308R 1409R
TPSSh 1510R 1388R 1388R 1225R 1379R 1379R 1343R 1353R 1353R 1405R 1382R   1381R 1319R 1387R 1382R 1282R 1379R 1380R     1389 1380 1285R 1378R
wB97X-D 1535R 1405R 1405R 1234R 1390R 1390R 1353R 1364R 1364R 1422R 1403R   1397R 1324R 1405R 1404R 1287R 1398R 1402R     1407 1400 1290R 1398R
B97D3 1449R 1339R 1339R 1187R 1337R 1337R 1300R 1314R 1314R 1364R 1342R   1339R 1279R 1347R 1342R 1241R 1337R 1339R     1349 1339 1244R 1337R
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1630R 1437R 1437R 1225R 1402R 1402R 1352R 1396R 1396R 1433R 1408R 1408 1415R 1341R 1416R 1411R 1263R 1395R 1403R 1416 1339 1419 1397 1266R 1396R
MP2=FULL 1630R 1437R 1437R 1226R 1410R 1410R 1359R 1395R 1395R 1440R 1415R 1415 1418R 1343R 1430R 1423R 1266R 1418R 1419R 1430 1340 1424 1402 1268R 1417R
MP3 1625 1449 1449 1238 1423 1423 1423 1423 1423 1459 1445 1445 1451 1363 1451 1449 1293 1434 1443     1453 1435    
MP3=FULL         1430   1392                             1459 1441    
MP4 1537 1391 1391 1186 1371 1371 1318 1362 1362 1403 1377 1377 1383 1307 1388 1382 1223 1362 1373 1388   1391 1365    
MP4=FULL 1537 1392 1392 1187 1378 1378 1327 1364 1364 1411 1385 1385 1389 1309 1405 1397 1226 1389 1391     1397 1372    
B2PLYP 1554R 1419R 1419R 1232R 1402R 1402R 1358R 1384R 1384R 1430R 1406R 1406 1405R 1339R 1412R 1407 1287R 1398R 1403     1415 1400 1290R 1398R
B2PLYP=FULL 1554R 1419R 1419R 1232R 1404R 1404R 1361R 1385R 1385R 1432R 1408R 1409 1406R 1339R 1416R 1411 1288R 1405R 1407     1416 1401 1290R 1404R
B2PLYP=FULLultrafine 1554R 1419R 1419R 1232R 1404R 1404R 1361R 1385R 1385R 1432R 1408R   1406R 1339R 1416R   1288R 1405R       1416 1401 1290R 1404R
Configuration interaction CID 1603 1443 1443 1232 1422 1422 1383 1419 1419 1460 1448 1448 1449 1360 1453 1453 1295 1438 1448     1456 1440 1298 1439
CISD 1580 1431 1431 1222 1413 1413 1374 1411 1411 1453 1441 1441 1440 1350 1446 1446 1286 1431 1441     1449 1433 1289 1431
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1559 1406 1406 1194 1380 1380 1335 1375 1375 1418 1400 1400 1404 1317 1408 1407 1245 1390 1401 1408   1411 1392 1248 1391
QCISD(T) 1540 1398 1398 1194 1378 1378 1332 1369 1369 1412 1388 1388 1395 1312 1398 1394 1236 1377 1387     1401 1378 1239 1377
QCISD(T)=FULL         1386   1341       1396     1314 1414 1408 1239 1401 1403     1408 1385 1242 1401
QCISD(TQ) 1584 1415 1415 1208 1391 1391 1346 1381 1381 1424 1401 1401 1409 1326 1411 1406 1252 1390 1399            
Coupled Cluster CCD 1597 1432 1432 1218 1402 1402 1358 1398 1397 1438 1419 1419 1425 1341 1426 1424 1269 1409 1418   1339 1429 1410 1272 1411
CCSD 1583 1419 1419 1208 1392 1392 1348 1386 1386 1429 1410 1410 1415 1330 1418 1416 1259 1400 1410     1421 1402 1262 1401
CCSD=FULL 1584 1420 1420 1209 1400 1400 1357 1389 1389 1436 1418 1418 1419 1332 1434 1430 1261 1425 1427     1427 1409 1265 1424
CCSD(T) 1556 1404 1404 1198 1382 1382 1336 1374 1374 1416 1393 1393 1401 1316 1403 1399 1242 1381 1391 1403 1316 1406 1383 1244 1382
CCSD(T)=FULL 1557 1405 1405 1199 1390 1390 1345 1376 1376 1423 1401 1401 1405 1319 1418 1413 1245 1407 1409 1418 1318 1411 1390 1247 1405
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ 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 1248R 1464R 1221R 1446R 1217R 1215R     1495R
density functional LSDA 1157 1326 1141 1318 1184 1182      
BLYP 1138 1307 1123 1294 1130 1126     1348R
B1B95 1197 1373 1154 1524 1180 1177     1411R
B3LYP 1180R 1357R 1162R 1344R 1175R 1171R     1404R
B3LYPultrafine 1181 1357 1163 1344 1174 1171     1404R
B3PW91 1180 1361 1162 1348 1172 1169     1402R
mPW1PW91 1191 1375 1173 1361 1181 1178     1414R
M06-2X 1230 1392 1205 1376 1189 1185     1430R
PBEPBE 1138 1310 1124 1300 1135 1131     1355R
PBEPBEultrafine 1138 1310 1124 1300 1134 1131     1355R
PBE1PBE 1189 1373 1171 1361 1181 1178     1416R
HSEh1PBE 1185 1370 1168 1358 1178 1175     1412R
TPSSh                 1384R
wB97X-D 1189R 1381R 1171R 1368R 1173R 1170R     1399R
B97D3                 1341R
Moller Plesset perturbation MP2 1132R 1376R 1120R 1356R 1132R 1130R     1409R
MP2=FULL 1132 1376 1120 1356 1131 1130     1416R
MP3 1147 1405 1132 1383 1143 1141      
MP4 1084 1342 1069 1323 1086 1084      
MP4=FULL 1084 1342 1069 1323 1086 1085      
B2PLYP 1163 1365 1145 1349 1155 1152     1405R
B2PLYP=FULL 1163 1365 1145 1349 1156 1153     1407R
B2PLYP=FULLultrafine                 1407R
Configuration interaction CID 1146 1407 1129 1384 1140 1139     1448
CISD 1134 1398 1119 1376 1130 1128     1441
Quadratic configuration interaction QCISD 1097 1360 1080 1338 1095 1093     1402
QCISD(T) 1097 1357 1081 1335 1097 1095     1391
QCISD(T)=FULL                 1398
QCISD(TQ) 1116 1373 1099 1350 1115 1114      
Coupled Cluster CCD 1124 1382 1105 1358 1121 1119     1419
CCSD 1114 1375 1096 1351 1111 1109     1412
CCSD=FULL 1114 1375 1096 1351 1112 1111     1420
CCSD(T) 1102 1362 1087 1340 1103 1101     1396
CCSD(T)=FULL 1102 1362 1087 1340 1104 1102     1403
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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