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Calculated Frequencies for GaH (Gallium monohydride) 1Σ C∞v

19 07 18 15 43
InChI=1S/Ga.H INChIKey=XBIFJPLECUHRFG-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 PM3 2144R
PM6 2211
composite G2 1645R
G3 1659R
G3B3 1498
G4 1573
CBS-Q 1646R

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2161R 1604R 1664R 1681R 1645R 1747R 1745R 1650R 1668R 1741R 1666R 1676R 1664R 1660R 1665R 1646R 1654R 1664R 1646R 1653R
density functional LSDA 1805   1595 1569 1543 1656 1654 1557 1556 1605   1568 1569 1568   1558 1552      
BLYP dnf 1480R 1511R 1495R 1473R 1598R 1593R 1490R 1499R 1554R 1507R 1506R 1491R 1512R   1483R 1497R   1483R 1502R
B1B95 1724R 1571R 1571R 1586R 1568R 1568R 1676R 1574R 1585R 1652R 1591R 1589R 1580R 1587R   1570R 1577R   1570R 1579R
B3LYP 1755R 1511R 1559R 1554R 1535R 1651R 1648R 1547R 1558R 1619R 1564R 1564R 1549R 1566R 1563R 1541R 1554R 1562R 1541R 1557R
B3LYPultrafine   1511R     1535R 1651R 1648R 1547R   1619R 1564R 1564R 1549R 1566R   1541R 1554R   1541R 1557R
B3PW91 1732R 1513 1564 1572 1551 1665 1663 1566 1577R 1640R 1583R 1583R 1571 1581   1562R 1571R   1562R 1573R
mPW1PW91 1718R 1522R 1576R 1587R 1567R 1679R 1677R 1581R 1595R 1659R 1599R 1598R 1588R 1595R   1577R 1585R   1577R 1587R
M06-2X 1580R 1596R 1638R 1626R 1608R 1712R 1710R 1601R 1613R 1678R 1616R 1610R 1619R 1607R   1605R 1599R   1605R 1599R
PBEPBE 1680R 1484R 1519R 1518R 1497R 1619R 1616R 1514R 1524R 1584R 1531R 1529R 1521R 1531R   1512R 1519R   1512R 1522R
PBEPBEultrafine   1484R     1497R 1619R 1616R 1514R   1584R 1531R 1529R 1521R 1531R   1512R 1519R   1512R 1522R
PBE1PBE 1720R 1573R 1573R 1585R 1564R 1564R 1676R 1576R 1589R 1657R 1594R 1594R 1585R 1590R   1574R 1580R   1574R 1582R
HSEh1PBE 1713R 1517R 1573R 1580R 1559R 1672R 1670R 1573R 1585R 1650R 1590R 1589R 1579R 1587R   1569R 1577R   1569R 1579R
TPSSh 1693R 1534R 1580R 1582R 1560R 1674R 1673R 1578R 1589R 1657R 1597R 1598R 1585R 1600R 1595R 1574R 1590R 1593R 1574R 1592R
wB97X-D 1841R 1606R 1668R 1606R 1582R 1700R 1698R 1597R 1614R 1667R 1616R 1621R 1608R 1611R 1606R 1597R 1600R 1607R 1596R 1603R
B97D3 dnf 1441R 1479R 1489R 1470R 1595R 1592R 1487R 1495R 1554R 1503R 1503R 1489R 1510R 1505R 1481R 1497R 1504R 1481R 1501R
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1686R 1538R 1641R 1606R 1603R 1734R 1733R 1608R 1661R 1752R 1645R 1695R 1655R 1747R 1758R 1622R 1716R 1766R 1625R 1730R
MP2=FULL 1709R 1539R 1643R 1603R 1600R 1722R 1721R 1629R 1682R 1822R 1686R 1695R 1659R 1844R 1910R 1637R 1771R 1987R 1641R 1803R
MP3         1574   1718                          
MP4   1482     1550       1634     1664 1627 1714   1584 1682      
MP4=FULL   1483     1545       1656       1632 1812   1600 1741      
B2PLYP   1526R 1594R 1582R 1569R 1689R 1687R 1577R 1603R 1677R 1601R 1615R 1594R 1634R   1578R 1617R   1579R 1624R
B2PLYP=FULL 1776R 1526R 1595R 1581R 1569R 1684R 1682R 1584R 1610R 1701R 1615R 1614R 1596R 1664R   1583R 1636R   1584R 1650R
B2PLYP=FULLultrafine 1776R 1526R 1595R 1581R 1569R 1684R 1682R 1584R 1610R 1701R 1615R 1614R 1596R 1664R   1583R 1636R   1584R 1650R
Configuration interaction CID   1486 1598 1549 1557     1563     1620   1632 1709         1596 1695
CISD   1475 1584 1534 1539     1547     1611   1621 1706         1590 1693
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1463 1568 1520 1527 1690 1689 1535 1623 1723 1604 1647 1613 1697   1576 1668   1579 1683
QCISD(T)         1519     1527     1597 1638 1605 1692   1570 1662   1573 1677
QCISD(T)=FULL         1513   1668       1611   1611 1778 1824 1584 1714 1891 1587 1744
Coupled Cluster CCD   1477 1587 1539 1549 1704 1703 1554 1637 1738 1614 1659 1626 1702   1586 1673   1587 1687
CCSD         1529 1692 1690 1537 1624 1724 1605 1646 1614 1695 1706 1576 1667 1714 1580 1681
CCSD=FULL         1523         1786 1633 1644 1618 1776 1831 1589 1715 1896 1592 1747
CCSD(T)         1520 1683 1682 1528 1616 1718 1596 1638 1606 1691 1698 1570 1661 1707 1573 1676
CCSD(T)=FULL         1514           1621 1634 1611 1777 1824 1584 1713 1890 1587 1743
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 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 1698R   1662R   1631R 1592R 1653R   1664R
ROHF             1653    
density functional LSDA             1542R    
BLYP             1482R   1507R
B1B95             1567R   1585R
B3LYP 1572R   1535R   1545R 1503R 1541R   1563R
B3LYPultrafine             1541R   1563R
B3PW91             1559R   1578R
mPW1PW91             1574R   1593R
M06-2X             1584R   1604R
PBEPBE             1506R   1528R
PBEPBEultrafine             1506R   1528R
PBE1PBE             1570R   1589R
HSEh1PBE             1567R   1585R
TPSSh             1574R   1596R
wB97X-D 1618R   1581R   1563R 1549R 1591R   1614R
B97D3             1479R   1502R
Moller Plesset perturbation MP2 1685R   1644R   1555R 1512R 1702R   1679R
MP2=FULL             1755R   1684R
ROMP2             1702    
MP3             1674    
MP3=FULL             1716    
MP4             1673    
MP4=FULL             1727    
B2PLYP             1604R   1608R
B2PLYP=FULL             1621R   1609R
B2PLYP=FULLultrafine             1621R   1609R
Configuration interaction CID             1673   1662
CISD             1669   1658
Quadratic configuration interaction QCISD             1658   1632
QCISD(T)             1652   1626
QCISD(T)=FULL             1700   1626
Coupled Cluster CCD             1665   1642
CCSD             1656   1632
CCSD=FULL             1703   1634
CCSD(T)             1653   1625
CCSD(T)=FULL             1699   1625
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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