return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies

Calculated Frequencies for CF (Fluoromethylidyne) 2Π C∞v

19 07 18 15 43
InChI=1S/CF/c1-2 INChIKey=ISOSXCFSIDVNNC-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 1542
PM6 1350
composite G2 1411
G3 1411
G3B3 1317
G3MP2 1411
G4 1345
CBS-Q 1397
molecular mechanics DREIDING 1059

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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1550 1335 1335 1225 1411 1411 1381 1403 1403 1435 1415 1414 1383 1418 1411 1338 1410 1409 1418 1383 1419 1411R 1388R 1339R 1411R
ROHF   1331 1331 1220 1410 1410 1380 1403 1403   1414 1414 1383 1417 1411 1336 1409 1409 1417   1418 1411 1387 1338 1410
density functional LSDA 1417 1267 1267 1180 1348 1348 1310 1327 1327 1375     1324 1339   1285     1339   1339R 1329R 1321R    
BLYP 1337 1182 1182 1094 1242 1242 1193 1216 1216 1273 1220 1214 1218 1228   1171 1214   1228   1229R 1215R 1207R 1171R 1215R
B1B95 1440 1265 1265 1174 1351 1343 1304 1321 1321 1372 1333 1334 1318 1339   1282 1329   1339   1340R 1330R 1321R 1281R 1330R
B3LYP 1416 1250 1250 1156 1317 1317 1272 1295 1295 1345 1299 1295 1291 1306 1297 1246 1293 1293 1306 1289 1307 1295R 1284R 1245R 1294R
B3LYPultrafine   1249     1316 1316 1272 1294   1344 1298 1295 1291 1305   1245 1293       1307R 1295R 1284R 1245R 1294R
B3PW91 1429 1261 1261 1169 1333 1333 1295 1312 1312 1356 1319 1317 1308 1324   1265 1314   1324   1324R 1314R 1304R 1264R 1314R
mPW1PW91 1448 1277 1276 1182 1349 1349 1312 1329 1329 1372 1335 1334 1323 1341   1279 1330   1341   1341R 1331R 1320R 1279R 1331R
M06-2X 1494 1285 1285 1206 1377 1377 1340 1359 1359 1400 1354R 1361 1357 1358   1314 1348       1349R 1340R 1333R 1309R 1341R
PBEPBE 1365 1207 1206 1122 1276 1276 1233 1252 1252 1301 1257 1253 1251 1264   1207 1252   1264   1264R 1252R 1243R 1206R 1252R
PBEPBEultrafine   1206     1275 1275 1232 1251   1299 1257 1251 1249 1263   1206 1251       1264R 1252R 1243R 1206R 1252R
PBE1PBE 1453 1279 1279 1185 1353 1353 1315 1333 1333 1375 1339 1337 1326 1345   1283 1334       1345R 1335R 1323R 1282R 1335R
HSEh1PBE 1448 1273 1273 1180 1347 1347 1308 1325 1325 1370 1332 1330 1320 1338   1276 1327       1339R 1329R 1316R 1276R 1329R
TPSSh 1405 1226 1226 1140 1299 1299 1259 1275 1275 1320 1279 1278 1272 1287 1279 1228 1275 1274     1285R 1275R 1265R 1226R 1275R
wB97X-D 1453 1273 1273 1179 1348 1348 1310 1326 1325 1368 1330 1333 1310 1338 1331 1276 1328 1328     1341R 1332R 1318R 1273R 1331R
B97D3 1345 1188 1187 1107 1261 1261 1222 1240 1240 1286 1247 1243 1235 1255 1247 1192 1244 1243     1255R 1245R 1234R 1194R 1244R
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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1530 1277 1277 1147 1336 1336 1278 1345 1345 1376 1332 1331 1325 1343 1331 1229 1317 1322 1343 1324 1343 1318R 1275R 1231R 1319R
MP2=FULL 1530 1277 1277 1147 1341 1341 1283 1348 1348 1383 1341 1333 1327 1354 1342 1233 1338 1334   1326 1348 1323R 1279R 1235R 1351R
ROMP2 1530 1277 1277 1147 1337 1337 1279 1348 1348 1378 1334 1333 1327 1345   1231         1345 1320 1277 1233 1321
MP3         1359   1359       1376 1373 1352 1383             1384 1364 1315    
MP3=FULL   1293 1293 1165 1364 1364 1321 1380 1380 1413 1386 1375 1354 1395   1272 1386       1389 1370 1319    
MP4   1216     1288     1297 1297   1285 1284 1275 1301   1175 1269   1300   1301 1270 1219    
MP4=FULL   1216     1293       1301   1296   1277 1312   1180 1293       1307 1276 1223    
B2PLYP 1445 1248 1248 1143 1318 1318 1268 1306 1306 1349 1302 1301 1296 1313   1233 1295       1314R 1296R 1275R 1233R 1296R
B2PLYP=FULL 1445 1248 1248 1143 1319 1319 1270 1307 1307 1351 1306 1302 1297 1316   1234 1301       1315R 1298R 1276R 1234R 1305R
B2PLYP=FULLultrafine 1445 1248 1248 1144 1319R 1319 1269 1307 1307 1351 1306 1302 1296R 1316R   1234 1301       1315R 1298R 1276R 1234R 1305R
Configuration interaction CID   1290 1290 1162 1359     1374     1379   1349 1386             1387 1369 1318 1273 1370
CISD   1268 1268 1145 1344     1359     1367   1334 1374             1376 1357 1303 1259 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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1228 1226 1102 1300 1300 1252 1315 1315 1350 1319 1310 1289 1328   1205 1306   1328   1329 1308 1249 1207 1309
QCISD(T)         1295     1302     1300 1295 1279 1311   1191 1285       1311 1286 1237 1193 1289
QCISD(T)=FULL         1299   1250       1310   1281 1322 1314 1196 1309 1307     1316 1292 1242 1198 1322
QCISD(TQ)         1318   1271       1322   1302 1331 1323 1218 1309 1314              
QCISD(TQ)=FULL         1323   1276       1332   1304 1343 1333 1222 1332 1327              
Coupled Cluster CCD   1280 1280 1150 1343 1343 1295 1355 1355 1389 1354 1350 1333 1363   1247 1342     1333 1364 1343 1293 1249 1345
CCSD         1325 1325 1278 1337 1337 1371 1338 1332 1313 1347 1341 1230 1327 1333     1348 1328 1276 1232 1329
CCSD=FULL         1330         1380 1349 1335 1315 1359 1352 1235 1350 1347     1354 1334 1281 1237 1364
CCSD(T)         1304   1255 1313 1313 1348 1310 1306 1290 1321 1311 1203 1296 1303 1321 1290 1321 1297 1249 1204 1298
CCSD(T)=FULL         1310           1321 1309 1293 1332 1324 1207 1318 1317 1332 1292 1326 1302 1253 1209 1334
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 cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ Sadlej_pVTZ 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 1172 1397 1161 1383 1166 1165     1414
ROHF                 1413
density functional BLYP                 1222
B1B95 1129 1313             1335
B3LYP 1093 1271 1084 1259 1101 1099     1300
B3LYPultrafine                 1300
B3PW91                 1320
mPW1PW91                 1336
M06-2X                 1359
PBEPBE                 1259
PBEPBEultrafine                 1259
PBE1PBE                 1340
HSEh1PBE                 1332
TPSSh                 1282
wB97X-D 1134 1326 1124 1313 1130 1129     1334
B97D3                 1250
Moller Plesset perturbation MP2 1054 1293 1053 1284 1064 1063     1333
MP2=FULL                 1335
ROMP2                 1335
MP3                 1376
MP3=FULL                 1378
MP4                 1290
MP4=FULL                 1292
B2PLYP                 1305
B2PLYP=FULL                 1306
B2PLYP=FULLultrafine                 1305
Configuration interaction CID                 1378
CISD                 1367
Quadratic configuration interaction QCISD                 1320
QCISD(T)                 1301
QCISD(T)=FULL                 1303
QCISD(TQ)                 1323
QCISD(TQ)=FULL                 1326
Coupled Cluster CCD                 1355
CCSD                 1339
CCSD=FULL                 1342
CCSD(T)                 1312
CCSD(T)=FULL                 1315
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.
Browse
PreviousNext