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Calculated Frequencies for BeO (beryllium oxide) 1Σ C∞v

19 07 18 15 43
InChI=1S/Be.O INChIKey=LTPBRCUWZOMYOC-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 1443
PM6 1847
composite G3 1741
G3B3 1548
G4 1549
CBS-Q 1714
molecular mechanics DREIDING 1197

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-pVTZ
hartree fock HF 1940 1730 1730 1631 1741 1741 1716 1728 1729 1735 1730 1693 1691 1730 1730 1672 1722 1724 1730 1722
density functional LSDA 1631 1524 1524 1446 1524 1524 1508 1520 1520 1527   1485 1480 1527   1486 1523   1527  
BLYP 1578 1481 1481 1399 1468 1468 1447 1467 1466 1473   1427 1435 1470   1421        
B1B95 1669 1559 1559 1472 1562 1551 1541 1546 1546 1491   1550 1500 1570   1512 dnf   1570  
B3LYP 1660 1551 1551 1467 1548 1548 1529 1547 1547 1549 1552 1509 1510 1551 1554 1498 1544 1550 1551  
B3LYPultrafine         1548               1510 1551   1498 1544      
B3PW91 1663 1548 1548 1468 1551 1551 1538 1548 1548 1552   1516       1503        
mPW1PW91 1683 1565 1565 1483 1570 1570 1555 1566 1565 1568   1531 1529 1571   1519 1566   1571  
M06-2X 1754 1618 1618 1540 1619 1619 1600 1612 1612 1615 1610R 1575 1588 1607   1570 1602      
PBEPBE 1590 1482 1482 1401 1473 1473 1456 1471 1471 1478 1478 1435 1437 1477   1426 1473   1477  
PBEPBEultrafine         1472               1435 1477   1426 1472      
PBE1PBE 1685 1564 1564 1480 1567 1567 1551 1563 1563 1566   1528 1525 1569   1516 1564      
HSEh1PBE 1681 1560 1560 1476 1563 1563   1560 1560 1562   1524 1521 1565   1512 1560      
TPSSh   1524 1524 1443 1522 1522 1509 1521   1524     1487 1525   1477 1521      
wB97X-D     1557   1577   1560   1565     1541 1560 1580     1574      
B97D3   1472     1461   1446   1454   1465 1431   1460     1456     1458R
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-pVTZ
Moller Plesset perturbation MP2 1393 1325 1325 1267 1390 1391 1379 1399 1399 1395   1366 1336 1406 1415 1319 1391 1407 1406  
MP2=FULL 1393 1325 1325 1266 1398 1398 1387 1404 1403 1415   1369 1335 1420 1433 1340 1427 1427    
MP3         1667   1636                          
MP3=FULL         1671   1643                          
MP4   2378     602     812 811     792 694 994   817 1035   991  
MP4=FULL   2384     658       832       660 1035   867 1120      
B2PLYP         1448                              
B2PLYP=FULLultrafine         1450R               1401R 1464R     1464      
Configuration interaction CID   1600 1600 1500 1614     1612                        
CISD   1540 1540 1441 1577     1576                        
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-pVTZ
Quadratic configuration interaction QCISD   1567 1567 1455 1418 1418 1381 1372 1373 1434   1329 1378 1434   1347 1434   1433  
QCISD(T)         1501     1491       1488 1412 1462   1410 1457      
Coupled Cluster CCD   1564 1564 1467 1578 1578 1554 1577 1577 1577   1540 1526 1584   1496 1570      
CCSD         1553     1544       1508 1497 1560 1570 1474 1549 1565    
CCSD=FULL         1557             1510 1493 1571 1585 1496 1582 1581    
CCSD(T)         1440 1440   1434     1463 1401 1374 1458 1473 1368 1451 1470 1458  
CCSD(T)=FULL         1446             1404 1372 1471 1490 1391 1487 1489    
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-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 1580 1669 1588 1682 1596 1699     1712
density functional B1B95 1542 1485              
B3LYP 1419 1484 1423 1499 1437 1552     1530
PBEPBE                 1456
Moller Plesset perturbation MP2 1240 1337 1240 1353 1245 1407     1384
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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