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Calculated Frequencies for ZnH (Zinc monohydride) 2Σ C∞v

19 07 18 15 43
InChI=1S/Zn.H INChIKey=FLVYKYVLYPYTAY-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 1775
PM6 2222

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 aug-cc-pVTZ daug-cc-pVTZ
hartree fock HF 2291 1550 1550 1590 1595 1645 1622 913 1197 1657   1578       1637
ROHF 2225 1615 1615 1684 1691 1729 1719 1155 1392 1739            
density functional LSDA 2379 1784 1784 1666 1670 1723 1546 1182 1362 1743            
BLYP 2340 1686 1686 1509 1514 1596 1377 1094 1119 1629            
B1B95 1983   1646 1592 1596 1658 1533 1109 1194 1680            
B3LYP 2048 1662 1662 1542 1548 1618 1464 1101 1159 1644   1417        
B3LYPultrafine         1552                   1518  
B3PW91 1965 1648 1648 1609 1614 1676 1551 1148 1266 1698            
mPW1PW91 2044 1640 1640 1613 1619 1679 1571 1154 1281 1700            
M06-2X     1701   1421           1531R          
PBEPBE 2333 1669 1669 1577 1583 1657 1469 1132 1216 1684            
PBE1PBE         1606                      
HSEh1PBE   1654     1605   1549             1577    
TPSSh         1616   1553     1704       1587    
wB97X-D     1664   1609   1558   1212     1505 1558 1602 1600  
B97D3   1542     1359   1355   1109   1326 1307   1359 1364 1407R
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 aug-cc-pVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2185 1561 1561 1603 1600 1712 1696 1149 1556 1729   1670        
MP2=FULL 2182 1556 1556 1604 1604 1705 1681 1130 1548 1733            
ROMP2     1593 1655 1674 1761 1756 1076 1519 1780            
MP3         1536                      
MP3=FULL         1536   1624                  
MP4   1488     1528       1594              
B2PLYP         1558                 1604    
B2PLYP=FULLultrafine         1563R               1593R 1605R 1600  
Configuration interaction CID   1501 1501 1538 1553     1144                
CISD   1501 1501 1532 1547     1144                
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 aug-cc-pVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1443 1443 1459 1469 1616 1593 1154 1544 1636            
QCISD(T)         1453                      
Coupled Cluster CCD   1452 1452 1482 1496 1636 1625 1161 1564 1659            
CCSD(T)         1454                      
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 aug-cc-pVTZ 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 1637   1617   1535 1619     1619
ROHF 1751   1730   1674 1743      
density functional B3LYP 1478   1443   1330 1461     1462
PBEPBE                 1456
Moller Plesset perturbation MP2 1675   1649   1534 1661     1733
ROMP2 1747   1723   1606 1739      
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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