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Calculated Frequencies for AlH (aluminum monohydride) 1Σ C∞v

19 07 18 15 43
InChI=1S/Al.H INChIKey=SPRIOUNJHPCKPV-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 PM6 2470
composite G4 1648
molecular mechanics DREIDING 2915

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(D+d)Z cc-pV(T+d)Z daug-cc-pVTZ
hartree fock HF 2411 1713 1810 1661 1771 1762 1762 1763 1749 1750 1733 1747 1707 1730 1733 1694 1723 1733 1725 1726 1723
density functional LSDA 2149 1580 1648 1538 1604 1603 1602 1606 1603 1606     1576 1595   1576     1586 1591  
BLYP   1574 1644 1524 1591 1591 1588 1594 1591 1598     1561 1586   1563     1573 1583  
B1B95 2196   1729 1581 1666 1655 1654 1653 1650 1654     1623 1646   1625     1639 1645  
B3LYP 2173 1623 1695 1572 1650 1644 1642 1647 1642 1648 1640 1638 1609 1635 1645 1609 1629 1644 1621 1632  
B3LYPultrafine         1644                       1630        
B3PW91   1622 1696 1578 1652 1649 1649 1651 1647 1649     1617 1638   1613     1629 1635  
mPW1PW91 2233 1633 1708 1587 1665 1661 1661 1664 1659 1661     1629 1650   1623     1642 1647  
M06-2X     1679   1642           1697R               1605 1621  
PBEPBE   1567 1643 1528 1598 1596 1595 1597 1595 1600 1594   1569 1587   1568 1583   1580 1584  
PBEPBEultrafine         1593                                
PBE1PBE         1661                                
HSEh1PBE   1629     1657   1653             1640         1631 1636  
TPSSh         1680   1678     1678       1671              
wB97X-D     1635   1638   1630   1653     1661 1630 1650     1643        
B97D3   1571     1602   1603   1598   1586 1592   1589     1584       1577R
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(D+d)Z cc-pV(T+d)Z daug-cc-pVTZ
Moller Plesset perturbation MP2   1638 1777 1589 1740 1755 1755 1728 1746 1761   1739 1700 1718 1725 1667 1704 1719 1718 1715  
MP2=FULL   1639     1739 1761 1761 1726 1749       1709   1906 1684     1720 1701  
MP3         1718                           1711 1701  
MP3=FULL         1718   1749                            
MP4   1572     1696     1682           1692              
B2PLYP         1688                 1674              
B2PLYP=FULLultrafine         1688R               1649R 1674R     1668        
Configuration interaction CID         1701     1687           1699              
CISD         1687                 1692              
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(D+d)Z cc-pV(T+d)Z daug-cc-pVTZ
Quadratic configuration interaction QCISD   1550 1504   1677 1715 1718 1664 1716       1670 1687         1692 1684  
QCISD(T)         1671 1710 1713 1659         1664 1681              
Coupled Cluster CCD   1567     1693 1727 1729 1679         1682 1695         1702 1691  
CCSD         1679 1716 1719 1666         1671 1688              
CCSD(T)   1549     1672 1711 1713 1660 1713       1665 1681         1687 1679  
CCSD(T)=FULL                                     1688 1666  
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(D+d)Z cc-pV(T+d)Z 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 1676 1732 1628 1725 1691 1711     1727
density functional B1B95 1569 1628              
B3LYP 1571 1631 1532 1624 1591 1608     1635
PBEPBE                 1588
Moller Plesset perturbation MP2 1591 1699 1545 1686 1611 1645     1718
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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