XIV.K.2. |
Transition State Vibrational Frequencies
H + H2O = H2 + OH
The one imaginary frequency is shown. Click on an entry for all the vibrational frequencies.
Vibrational frequency in cm-1
semi-empirical | AM1 | 1772i |
---|---|---|
PM3 | 2211i |
Vibrational frequency in cm-1
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
---|---|---|---|---|---|---|---|---|---|
hartree fock | HF | 3017i | 3157i | 2997i | 2966i | 2927i | 3009i | ||
density functional | B3LYP | 804i | 1074i | 640i | 592i | 582i | 648i | ||
mPW1PW91 | 1085i | 1086i | 697i | 626i | 638i | 652i | |||
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
Moller Plesset perturbation | MP2 | 1809i | 1635i | 1731i | 1615i | 1553i | 1577i | ||
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ | ||
Quadratic configuration interaction | QCISD | 2124i | 1954i | 1572i | 1384i | 1516i | 1409i | 1287i | |
Coupled Cluster | CCD | 2465i | 2402i | 2045i | 1887i | 1925i | 1887i | 1805i | |
3-21G | 6-31G* | 6-31+G** | 6-311+G(3df,2p) | cc-pVDZ | cc-pVTZ | aug-cc-pVDZ | aug-cc-pVTZ |