| |
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 | |
| semi-empirical | AM1 | 1775 |
|---|---|---|
| PM6 | 2222 |
| 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 |
| 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 |
| Browse | |
|---|---|
| Previous | Next |