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Calculated Frequencies for LiH (Lithium Hydride) 1Σ C∞v

19 07 18 15 43
InChI=1S/Li.H INChIKey=SIAPCJWMELPYOE-UHFFFAOYSA-N


Click on an entry for details. A subscript indicates the number of imaginary frequencies.
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 1366
PM6 2001
composite G2 1416
G3 1416
G3MP2 1416
G4 1430
CBS-Q 1416
molecular mechanics DREIDING 3061

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1867 1425 1425 1400 1416 1421 1420 1431 1431 1450 1428 1429 1432 1409 1429 1429 1400 1426 1427 1429 1408 1428 1415 1426
density functional LSDA 1722 1367 1367 1346 1363 1364 1364 1384 1380 1404 1377 1380 1379 1341 1385 1380 1384 1388 1391 1385     1398 1388
BLYP 1695 1370 1370 1351 1370 1373 1372 1382 1380 1399 1376 1378 1378 1357 1384 1370 1355 1390 1393       1363 1391
B1B95 1743 1394 1394 1383 1394 dnf 1386 1389 1389 1412 1411 1411 1409 1384 1415 1408 1373 1417 1417 1415     1407 1417
B3LYP 1745 1399 1399 1379 1399 1402 1401 1414 1412 1430 1410 1412 1411 1387 1415 1407 1386 1419 1420 1415 1391 1414 1394 1418
B3LYPultrafine 1744 1400 1400 1379 1398 1403 1402 1415 1413 1430 1411 1413 1410 1389 1416 1408 1387 1420 1421       1396 1419
B3PW91 1741 1386 1386 1365 1385 1386 1386 1400 1398 1413 1396 1398 1396 1374 1401 1397 1370 1404 1404       1386 1403
mPW1PW91 1750 1392 1392 1369 1391 1392 1391 1405 1402 1417 1399 1403 1400 1379 1406 1401 1373 1408 1408 1406     1386 1407
M06-2X 1793 1428 1428 1403 1420 1420 1419 1430 1429 1448 1431R 1429 1425 1395 1428 1423 1386 1431 1434       1399 1431
PBEPBE 1694 1360 1360 1339 1360 1359 1358 1373 1370 1385 1367 1369 1367 1345 1374 1363 1346 1380 1381 1374     1357 1380
PBEPBEultrafine 1692 1361 1361 1339 1361 1360 1359 1374 1372 1386 1369 1371 1369 1347 1376 1364 1348 1381 1383       1360 1382
PBE1PBE 1749 1392 1392 1369 1389 1390 1390 1405 1404 1417 1401 1403 1401 1378 1406 1401 1376 1408 1409       1388 1409
HSEh1PBE 1747 1392 1390 1369 1389 1390 1390 1403 1402 1417 1399 1402 1399 1376 1405 1399 1374 1406 1407       1385 1407
TPSSh         1391   1391     1412         1413               1391 1411
wB97X-D     1344   1341   1354   1351       1367 1354 1349     1347         1350 1347
B97D3   1329     1335   1337   1352   1351   1350   1359     1360         1334 1350R
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1783 1379 1379 1356 1394 1415 1416 1421 1436 1445 1414 1424 1432 1400 1424 1426 1379 1416 1419 1424 1407 1424 1393 1415
MP2=FULL 1781 1379 1379 1355 1392 1412 1413 1423 1441 1452 1433 1445 1435 1390 1441 1442 1495 1433 1447 1441 1407 1430 1542 1438
MP3 1733 1351 1351 1329 1375 1406 1407 1406 1433 1439 1404 1412 1426 1393 1415 1414 1365 1406 1409       1380 1405
MP3=FULL         1373   1403                               1552 1429
MP4 1708 1333 1332 1310 1356 1393 1394 1392 1425 1430 1395 1403 1415 1385 1405 1404 1355 1397 1400 1405     1370 1394
MP4=FULL 1706 1332 1332 1309 1357 1390 1392 1394 1431 1438 1415 1428 1415 1375 1424 1424 1490 1416 1430       1547 1421
B2PLYP 1767 1398 1398 1376 1402 1411 1412 1422 1426 1440 1419 1423 1422 1398 1424 1422 1387 1424 1424       1399 1423
B2PLYP=FULL   1398     1401   1412                               1445 1430
B2PLYP=FULLultrafine         1401R                 1395R 1430R     1429         1445 1430
Configuration interaction CID 1689 1320 1320 1299 1348 1385 1386 1382 1418 1425 1390 1398 1408 1379 1401 1398 1349 1391 1394       1365 1390
CISD 1682   1304 1281 1333   1374 1368 1410 1415 1384 1392 1396 1369 1395 1393 1343 1386 1389       1359 1385
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 1682 1304 1304 1281 1333 1373 1374 1368 1409 1415 1384 1392 1396 1369 1395 1393 1343 1386 1389 1395     1359 1385
QCISD(T) 1683 1304 1304 1281 1333 1374 1375 1369 1410 1415 1385 1393 1396 1371 1395 1393 1344 1387 1390       1359 1384
QCISD(T)=FULL         1331   1371             1359 1413 1413 1479 1406 1422       1539 1411
QCISD(TQ)=FULL         1331   1371             1359 1413 1413 1479 1406 1422          
Coupled Cluster CCD 1689 1321 1320 1299 1348 1385 1386 1382 1418 1425 1390 1398 1408 1379 1401 1398 1349 1391 1394       1365 1390
CCSD 1682 1304 1304 1281 1333 1374 1375 1369 1410 1415 1384 1392 1396 1369 1395 1393 1343 1386 1389     1396 1295 1291
CCSD=FULL 1681 1303 1303 1280 1331 1370 1371 1370 1415 1422 1405 1416 1397 1359 1413 1412 1478 1406 1420       1284 1258
CCSD(T) 1683 1305 1304 1281 1333 1374 1375 1369 1410 1415 1384 1393 1396 1370 1395 1393 1344 1386 1389 1395 1380 1395 1359 1384
CCSD(T)=FULL 1681 1303 1303 1280 1332 1369 1371 1371 1415 1422 1405 1417 1397 1359 1412 1412 1478 1405 1421 1412 1380 1400 1538 1411
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 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 1422 1424 1376 1380 1436 1435     1429
density functional LSDA 1326 1327 1290 1302 1377 1383      
BLYP 1343 1349 1321 1327 1380 1381      
B1B95 1369 1375 1341 1352 1404 1403      
B3LYP         1410 1411     1417
B3LYPultrafine 1370 1376 1343 1351 1410 1411      
B3PW91 1371 1375 1340 1348 1396 1397      
mPW1PW91 1374 1378 1340 1349 1400 1400      
M06-2X 1388 1393 1350 1355 1431 1432      
PBEPBE 1335 1340 1308 1318 1369 1370     1376
PBEPBEultrafine 1334 1340 1309 1319 1369 1370      
PBE1PBE 1369 1373 1335 1343 1401 1402      
HSEh1PBE 1370 1374 1334 1344 1401 1402      
Moller Plesset perturbation MP2 1367 1384 1339 1362 1385 1386     1431
MP2=FULL 1367 1384 1339 1362 1384 1386      
MP3 1334 1354 1314 1344 1355 1357      
MP4 1313 1333 1296 1329 1335 1337      
MP4=FULL 1313 1333 1296 1329 1334 1337      
B2PLYP 1264i1 2140i1 1355 1353 1407 1407      
Configuration interaction CID 1298 1319 1285 1319 1322 1325      
CISD 1280 1305 1269 1306 1306 1309      
Quadratic configuration interaction QCISD 1280 1305 1269 1306 1306 1309      
QCISD(T) 1280 1305 1269 1306 1305 1310      
Coupled Cluster CCD 1298 1319 1285 1319 1322 1325      
CCSD 1280 1305 1269 1306 1306 1309      
CCSD=FULL 1280 1305 1269 1306 1305 1308      
CCSD(T) 1280 1305 1269 1306 1305 1308      
CCSD(T)=FULL 1280 1305 1269 1306 1305 1308      
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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