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 CrH (Chromium hydride) 6Σ C∞v

19 07 18 15 43
InChI=1S/Cr.H INChIKey=


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 dnf
PM3 dnf
PM6 4008
composite G2 1476
G3 dnf
G3B3 dnf
G4 dnf
CBS-Q 1475

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-pVTZ
hartree fock HF 2069 1473 1473 1469 1476 1499 dnf 1761 1774 1499 dnf 1320 1760 dnf dnf 1774 dnf dnf  
ROHF   dnf dnf 1474 1480 1503 1618 1751 1758   1618 1630 1632 1622 1621 1627 1621 1621  
density functional LSDA 1836 1635 1633 1705 1705 1703 1708 1720 1728 1698 1700 1702 1698 1700   1695 1700    
BLYP dnf dnf dnf 1632 1633 1632 1643 1646 1654 1627 1634 1636 1631 1635   1625 1633    
B1B95 1847   1603 1679 1680 1680 dnf 1686 1693 1673 1612 1617 1610 1612   1607 dnf    
B3LYP 1818 1573 1573 1673 1675 1672 1647 1685 1691 1667 1633 1639 1631 1635 dnf 1627 1632 dnf  
B3LYPultrafine   1579     1681 1677 1651 1685   1672 1633 1641 1633 1636   1630 1635    
B3PW91 1857 1601 1601 1673 1675 1673 1632 1684 1691 1668 1621 1625 1618 1622   1615 1622    
mPW1PW91 1872 1607 1607 1682 1684 1682 1631 1692 1700 1677 1620 1624 1617 1620   1613 1620    
M06-2X 1986 1501 1501 1602 1602 1602 1554 1647 1649 1596 1538R 1538 1527 1523   1523 1521    
PBEPBE 1880 1574 1573 1643 1644 1644 1641 1661 1672 1640 1634 1635 1630 1635   1626 1634    
PBEPBEultrafine   dnf     1652 1651 1645 1660   1646 1634 1636 1632 1636   1628 1636    
PBE1PBE 1866   1601 1680 1683 1683 1630 1691 1699 1676 1617 1622 1615 1617   1611 1617    
HSEh1PBE 1867 1598 1598 1682 1684 1682 1633 1691 1699 1677 1620 1625 1619 1622   1616 1621    
TPSSh 1955 1606 1606 1676 1679 1679 1658 1696 1705 1675 1654 1656 1649 1656 dnf 1645 1654 dnf  
wB97X-D 1783 1548 1548 1645 1654 1664 1595 1705 1688 1657 1587 1595 1584 1585 dnf 1579 1585 dnf  
B97D3 dnf 1438 1438 1507 1506 1507 1516 1512 1529 1505 1518 1525 1507 1524 dnf 1506 1524 dnf 1530R
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-pVTZ
Moller Plesset perturbation MP2 1992 1435 1435 1446 1460 1520 dnf 1630 1769 1534 dnf 1863 dnf dnf dnf dnf dnf dnf  
MP2=FULL 1978 1425 1425 1460 1478 1531 dnf 1572 1772 1550 dnf 2130 dnf dnf dnf dnf dnf dnf  
ROMP2 2006 dnf dnf 1452 1468 1525 1736 1746 1810 1541 1715 1807 1739 1728   1716      
MP3         1434   1956       1916 1879 2187 1901          
MP3=FULL   1390 1390 1428 1447 1515 dnf 1612 1784 1538 dnf 2061 dnf dnf   dnf dnf    
MP4   1385     1411       1763   dnf 1879 2204 dnf   dnf dnf    
MP4=FULL   1373     1426       1781   dnf   2373 dnf   dnf dnf    
B2PLYP 1922 1533 1533 1686 1698 1705 1652 1697 1717 1706 1630 1640 1628 1638   1620 1634    
B2PLYP=FULL 1918 1529 1529 1688 1704 1708 1668 1697 1720 1709 1641 1663 1641 1646   1648 1643    
B2PLYP=FULLultrafine 1917 1534 1534 1691 1707R 1710 1670 1696 1719 1711 1641 1664 1640R 1647R   1650 1644    
Configuration interaction CID   1377 1377 1391 1414     1584     dnf   dnf dnf          
CISD   1374 1374 1369 1392     1633     dnf   dnf dnf          
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-pVTZ
Quadratic configuration interaction QCISD   1369 1369 1354 1369 1459 dnf 1643 1746 1479 dnf 1598 dnf dnf   dnf dnf    
QCISD(T)=FULL         1370   dnf       dnf   dnf dnf dnf dnf dnf dnf  
QCISD(TQ)=FULL         1365   dnf       dnf   dnf dnf dnf   dnf dnf  
Coupled Cluster CCD   1371 1371 1384 1403 1484 dnf 1566 1752 1505 dnf 1858 dnf dnf   dnf dnf    
CCSD         1371         1480 dnf 1615 dnf dnf dnf dnf dnf dnf  
CCSD=FULL         1384         1492 dnf 1634 dnf dnf dnf dnf dnf dnf  
CCSD(T)         1360 1452 dnf 1630 1736 1473 dnf 1623   dnf dnf 1659 dnf dnf  
CCSD(T)=FULL         1370           dnf 1688 dnf dnf dnf dnf dnf dnf  
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-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 dnf dnf dnf dnf 1293 dnf     dnf
ROHF                 1624
density functional LSDA                 1698
BLYP                 1634
B1B95                 1610
B3LYP 1660 dnf 1652 dnf 1556 1643     1633
B3LYPultrafine                 1633
B3PW91                 1620
mPW1PW91                 1619
M06-2X                 1530
PBEPBE                 1633
PBEPBEultrafine                 1633
PBE1PBE                 1616
HSEh1PBE                 1620
TPSSh                 1653
wB97X-D 1600 dnf 1590 dnf 1496 1584     1582
B97D3                 1518
Moller Plesset perturbation MP2 dnf dnf dnf dnf 1436 dnf     dnf
MP2=FULL                 dnf
ROMP2                 1741
MP3                 1979
MP3=FULL                 dnf
MP4                 dnf
MP4=FULL                 dnf
B2PLYP                 1638
B2PLYP=FULL                 1654
B2PLYP=FULLultrafine                 1654
Configuration interaction CID                 dnf
CISD                 dnf
Quadratic configuration interaction QCISD                 dnf
QCISD(T)=FULL                 dnf
QCISD(TQ)=FULL                 dnf
Coupled Cluster CCD                 dnf
CCSD                 dnf
CCSD=FULL                 dnf
CCSD(T)                 dnf
CCSD(T)=FULL                 dnf
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