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Calculated Frequencies for KH (Potassium hydride) 1Σ C∞v

19 07 18 15 43
InChI=1S/K.H INChIKey=NTTOTNSKUYCDAV-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 PM3 2326
PM6 1014
composite G2 1007
G3 973
G3B3 1055
G3MP2 973
G4 968
CBS-Q 1007

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
hartree fock HF 1635 966 987 968 1007 1011 1011 972 978 997 972 926    
ROHF   966 987 968 1007 1011 1007 972 978   972 927    
density functional LSDA 1453 937 967 953 1006 1007 1007 995 995 999 995 939    
BLYP 1389 892 927 909 958 960 960 950 952 960 952 894    
B1B95 1476   976 955 1006 1006 1011 981 986 999 985 912    
B3LYP 1459 931 962 944 993 996 996 979 981 991 980 925    
B3LYPultrafine   932     990 993 993 977   987 980 926    
B3PW91 1469 920 953 938 993 995 995 980 982 991 981 918    
mPW1PW91 1485 931 962 947 1002 1004 1004 987 988 997 986 924    
M06-2X 1489 991 1012 1010 1019 1021 1021 991 993 999 1016R 991    
PBEPBE 1408 891 927 911 965 967 967 957 959 964 959 896    
PBEPBEultrafine   897     962 964 964 955   960 959 899    
PBE1PBE 1487   962 947 1001 1000 1002 985 987 995 985 925    
HSEh1PBE 1483 932 965 948 1000 1003 1004 987 988 997 987 924    
TPSSh 1471 926 956 942 993 996 998 979 981 989 978 922    
wB97X-D 1472 936 921 881 961 957 956 1035 1028 1031 1026 914 956  
B97D3 1409 874 909 917 955 960 959 913 917 933 917 881   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
Moller Plesset perturbation MP2 1542 919 947 922 973 992 992 986 1021 962 1012 923    
MP2=FULL 1539 915 945 922 973 992 992 987 1023 961 1016 924    
ROMP2 1542   947 921 973 992 992 986 1020 961 1012 922    
MP3         950   976       1005 915    
MP3=FULL   888 921 899 950 975 975 970 1018 945 1008 915    
MP4   874     933       1008   999 906    
MP4=FULL   870     933       1010   1003      
B2PLYP 1490 929 960 940 991 999 999 985 997 984 994 927    
B2PLYP=FULL 1489 928 958 940 991 999 987 985 997 984 995 927    
B2PLYP=FULLultrafine 1489 930 959 940 990 997 998 984 996 981 995 928    
Configuration interaction CID   869 899 880 934     972     1007      
CISD   839 875 849 911     968     1004      
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
Quadratic configuration interaction QCISD   839 875 848 897 931 931 923 983 907 981 883    
QCISD(T)         896     922     982 882    
QCISD(T)=FULL         896   929       985      
QCISD(TQ)         895   929       982      
QCISD(TQ)=FULL         895   929       986      
Coupled Cluster CCD   869 899 879 929 957 957 951 1004 928 994 902    
CCSD         898         908 982 883    
CCSD=FULL         898         908 985 882    
CCSD(T)         896 930 929 923 983 904 982 882    
CCSD(T)=FULL         896           989 881    
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

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 997   886   973 986     971
ROHF                 971
density functional LSDA                 990
BLYP                 949
B1B95 940               988
B3LYP 939   852   937 966     977
B3LYPultrafine                 977
B3PW91                 974
mPW1PW91                 980
M06-2X                 994
PBEPBE                 954
PBEPBEultrafine                 954
PBE1PBE                 980
HSEh1PBE                 981
TPSSh                 973
wB97X-D 944   854   886 931     962
B97D3                 924
Moller Plesset perturbation MP2 941   854   927 944     977
MP2=FULL                 1012
ROMP2                 977
MP3                 973
MP3=FULL                 1007
MP4                 967
MP4=FULL                 1000
B2PLYP                 981
B2PLYP=FULL                 992
B2PLYP=FULLultrafine                 991
Configuration interaction CID                 965
CISD                 956
Quadratic configuration interaction QCISD                 956
QCISD(T)                 955
QCISD(T)=FULL                 984
QCISD(TQ)                 dnf
QCISD(TQ)=FULL                 984
Coupled Cluster CCD                 965
CCSD                 956
CCSD=FULL                 984
CCSD(T)                 955
CCSD(T)=FULL                 984
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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