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Calculated Frequencies for MgH (magnesium monohydride) 2Σ C∞v

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


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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 dnf
PM6 2154
composite G2 1532
G3 1532
G3B3 1440
G3MP2 1532R
G4 1464
CBS-Q 1532
molecular mechanics DREIDING 2921

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2287R 1535 1553 1494 1532 1533 1531 1536 1535R 1555 1541 1496 1517R 1545R 1545R 1524R 1543R 1544R 1543 1524R 1545R
ROHF   1587 1597 1549 1577 1577 1575 1580 1578   1581 1570 1562 1585 1586 1568 1585 1585   1568 1585
density functional LSDA 2008 1428 1445 1389 1423 1422 1420 1427 1426 1443     1395 1432   1395     1432    
BLYP 1931 1405 1425 1357 1390 1393 1390 1392 1392 1413 1395 1338 1361 1398   1368 1399     1362 1399
B1B95 2051 1486 1499 1436 1472 1468 1466 1470 1470 1484 1465 1403 1443 1484   1456 1469   1484 1436 1469
B3LYP 2020 1455 1475 1409 1437 1447 1444 1447 1446 1464 1455 1397 1421 1457 1457 1421 1458 1463 1457 1420 1454
B3LYPultrafine   1455     1440 1441 1439 1442   1461 1449 1392 1415 1452   1421 1454     1420 1454
B3PW91 2064 1467 1483 1428 1463 1463 1462 1467 1464 1480 1466 1416 1436 1470   1448 1472     1441 1471
mPW1PW91 1948 1474 1492 1436 1472 1472 1470 1477 1475 1492 1475 1426 1446 1479   1458 1480   1485 1451 1480
M06-2X 2114 1468 1497 1442 1466 1472 1470 1476 1472 1487 1481 1438 1441 1488   1449 1490     1449 1489
PBEPBE 1977 1415 1431 1373 1405 1406 1404 1408 1407 1424 1415 1357 1383 1416   1382 1414   1416 1381 1413
PBEPBEultrafine   1417     1403 1403 1400 1404   1420 1409 1357 1378 1412   1382 1414     1381 1413
PBE1PBE 2082 1478 1478 1424 1461 1457 1455 1460 1457 1475 1465 1414 1435 1469   1441 1470     1441 1469
HSEh1PBE 2075 1456 1471 1420 1453 1453 1458 1456 1453 1472 1461 1409 1430 1465   1437 1466     1436 1466
TPSSh 2073 1456 1473 1415 1456 1453 1455 1462 1461 1467 1465 1419 1435 1471 1469 1440 1469 1468   1440 1468
wB97X-D 2108 1492 1488 1454 1486 1481 1479 1489 1487 1506 1487 1421 1461 1499 1503 1467 1497 1500   1467 1496
B97D3 1920 1340 1354 1295 1325 1325 1324 1325 1324 1346 1332 1282 1302 1336 1347 1309 1339 1347   1309 1338
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2241 1501 1537 1460 1517 1546 1545 1520 1552 1580 1544 1521 1532 1560 1560 1524 1551 1555 1560 1522 1552
MP2=FULL 2242 1502 1537 1461 1517 1547 1545 1518 1549 1590 1542 1508 1532 1601 1666 1506 1617 1637   1503 1598
ROMP2 2261 1559 1559 1488 1540 1561 1560 1544 1564 1593 1551 1539 1545 1567   1532       1531 1556
MP3         1492   1532       1530 1504 1523 1548           1505 1537
MP3=FULL   1465 1513 1424 1495 1533 1531 1493 1538 1585 1529 1491 1522 1589   1489 1606     1485 1586
MP4   1433     1467     1470 1523   1511 1483 1505 1529   1489 1517     1487 1517
MP4=FULL   1434     1468       1521   1513   1504 1576   1471 1591     1467 1572
B2PLYP 2115 1472 1498 1427 1474 1481 1483 1473   1507 1485 1437 1460 1497   1463 1492     1462 1493
B2PLYP=FULL 2115 1471 1498 1427 1473 1481 1483 1471 1481 1511 1485 1433 1459 1509   1458 1514     1456 1508
B2PLYP=FULLultrafine 2115 1472 1498 1427 1470 1481 1479 1471 1481 1511 1485 1433 1459 1509   1458 1514     1456 1508
Configuration interaction CID   1410 1471 1368 1451     1454     1505   1495 1522           1478 1510
CISD     1440 1332 1419     1424     1481   1468 1498           1453 1486
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1374 1331 1332 1419 1470 1470 1424 1487 1526 1480 1450 1468 1497   1454 1486   1497 1452 1486
QCISD(T)         1414 1467 1468 1420     1477 1450 1465 1495   1451 1484     1450 1483
QCISD(T)=FULL         1416   1469       1479   1464 1543 1608 1438 1561 1587   1434 1539
QCISD(TQ)         1415   1467       1476   1464 1494 1492 1450 1483 1487   1449 1482
QCISD(TQ)=FULL         1415   1468       1478   1463 1541 1606 1437 1559 1585   1433 1538
Coupled Cluster CCD   1410 1471 1368 1451 1500 1499 1454 1516 1550 1505 1473 1495 1522   1479 1509     1478 1510
CCSD         1419 1472 1473 1425 1489 1528 1482 1451 1470 1499 1497 1456 1487 1492   1454 1488
CCSD=FULL         1422         1540 1487 1442 1470 1547 1611 1442 1564 1588   1438 1546
CCSD(T)         1416 1468 1469 1422 1485 1523 1478 1451 1468 1496 1494 1453 1484 1489 1496 1451 1484
CCSD(T)=FULL         1418           1476 1440 1465 1544 1609 1439 1562 1587   1435 1540
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 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 1505 1513 1442 1499 1554 1512     1543R
ROHF                 1583
density functional BLYP                 1396
B1B95 1435 1439             1462
B3LYP 1431 1438 1384 1430 1478 1427     1449
B3LYPultrafine                 1449
B3PW91                 1465
mPW1PW91                 1475
M06-2X                 1482
PBEPBE                 1409
PBEPBEultrafine                 1409
PBE1PBE                 1464
HSEh1PBE                 1460
TPSSh                 1465
wB97X-D 1444 1443 1391 1436 1482 1469     1493
B97D3                 1332
Moller Plesset perturbation MP2 1465 1485 1414 1479 1504 1476     1560
MP2=FULL                 1546
ROMP2                 1568
MP3                 1547
MP3=FULL                 1532
MP4=FULL                 1514
B2PLYP                 1494
B2PLYP=FULL                 1487
B2PLYP=FULLultrafine                 1487
Configuration interaction CID                 1523
CISD                 1499
Quadratic configuration interaction QCISD                 1499
QCISD(T)                 1498
QCISD(T)=FULL                 1482
QCISD(TQ)                 1496
QCISD(TQ)=FULL                 1479
Coupled Cluster CCD                 1523
CCSD                 1501
CCSD=FULL                 1487
CCSD(T)                 1498
CCSD(T)=FULL                 1482
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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