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Calculated Frequencies for GeO (Germanium monoxide) 1Σ C∞v

19 07 18 15 43
InChI=1S/GeO/c1-2 INChIKey=PVADDRMAFCOOPC-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 AM1 938
PM3 950
PM6 934
composite G2 1109
G3 1135
G3B3 997
G4 1013
CBS-Q 1117

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 aug-cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1251R 1162R 1151R 1081R 1109R 1109R 1097R 1134R 1134R 1153R 1132R 1128R 1123R 1146R 1143R 1104R 1137R 1140R 1146R 1137R 1105R 1137R
ROHF                                       1140    
density functional LSDA 1262 1003 1003 946 958 958 957 981 981 1021 990 980 971 999   960 994   1003R 998R    
BLYP 1204R 993R 960R 897R 920R 920R 917R 930R 930R 981R 937R 927R 924R 944R   912R 937R   944R 937R 913R 938R
B1B95 1188R 1039R 1039R 981R 1003R 1003R 999R 1022R 1022R 1057R 1028R 1019R 1015R 1038R   1002R 1031R   1038R 1031R 1003R 1031R
B3LYP 1224R 1043R 1018R 955R 976R 976R 971R 994R 994R 1034R 999R 990R 986R 1008R 1006R 972R 1001R 1004R 1008R 1001R 973R 1001R
B3LYPultrafine   1043R     976R 976R 971R 994R   1034R 999R 990R 986R 1008R   972R 1001R   1008R 1001R 973R 1001R
B3PW91 1208R 1045 1024 965 986 986 983 1005 1005R 1044R 1012R 1003R 997 1020   985R 1014R   1020R 1014R 987R 1014R
mPW1PW91 1213R 1057R 1036R 977R 999R 999R 996R 1019R 1019R 1056R 1025R 1017R 1011R 1034R   999R 1028R   1034R 1028R 1000R 1028R
M06-2X 1229R 1100R 1079R 1006R 1032R 1032R 1024R 1045R 1045R 1080R 1049R 1041R 1043R 1057R   1026R 1049R   1057R 1049R 1026R 1049R
PBEPBE 1195R 998R 970R 911R 934R 934R 933R 947R 947R 996R 955R 945R 940R 963R   930R 957R   963R 957R 931R 957R
PBEPBEultrafine   998R     934R 934R 933R 947R   996R 955R 945R 940R 963R   930R 957R   963R 957R 931R 957R
PBE1PBE 1216R 1036R 1036R 976R 999R 999R 995R 1019R 1019R 1055R 1025R 1016R 1010R 1034R   998R 1028R   1034R 1028R 999R 1028R
HSEh1PBE 1219R 1055R 1033R 973R 995R 995R 991R 1015R 1015R 1052R 1021R 1012R 1006R 1030R   994R 1024R   1030R 1024R 995R 1024R
TPSSh 1210R 1032R 1009R 951R 971R 971R 970R 988R 988R 1029R 995R 988R 980R 1005R 1004R 970R 999R 1001R 1005R 999R 971R 999R
wB97X-D 1235R 1088R 1046R 988R 1015R 1015R 1007R 1038R 1038R 1071R 1043R 1030R 1028R 1053R 1052R 1011R 1045R 1050R 1053R 1045R 1012R 1045R
B97D3 1099R 987R 967R 911R 931R 931R 930R 942R 942R 991R 952R 939R 935R 959R 959R 927R 953R 957R 959R 953R 928R 953R
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 aug-cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 923R 913R 924R 872R 924R 924R 924R 944R 944R 986R 947R 945R 922R 972R 974R 910R 957R 975R 972R 957R 910R 960R
MP2=FULL 926R 915R 925R 871R 919R 919R 919R 942R 942R 1006R 953R 946R 924R 982R 993R 913R 973R 995R 982R 973R 914R 978R
ROMP2                                       965    
MP3         1078   1078       1102 1102 1090 1120         1120 1107    
MP3=FULL   1147 1122 1070 1071 1071 1061 1105 1105 1132 1099 1102 1091 1125   1064 1116   1125 1116    
MP4   1485     525       569   724 662 400 749   648 752   751 751    
MP4=FULL   1483     549       593   749   425 769   656 778   770 780    
B2PLYP 1067R 962R 948R 879R 927R 927R 928R 944R 944R 993R 954R 944R 929R 968R   922R 958R   968R 958R 923R 960R
B2PLYP=FULL 1070R 963R 948R 879R 925R 925R 926R 943R 943R 998R 955R 944R 929R 970R   923R 963R   970R 963R 924R 966R
B2PLYP=FULLultrafine 1070R 963R 948R 879R 925R 925R 926R 943R 943R 998R 955R 944R 929R 970R   923R 963R   970R 963R 924R 966R
Configuration interaction CID   1083 1077 1012 1046     1076     1075   1056 1096         1096 1085 1036 1087
CISD   1053 1047 979 1024     1054     1061   1033 1084         1084 1074 1020 1077
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 aug-cc-pV(T+d)Z daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   942 901 822 911 911 909 944 944 1002 973 942 913 991   912 984   991 984 913 987
QCISD(T)         932     948     959 952 926 977   924 970   977 970 925 973
QCISD(T)=FULL         925   930       960   927 985 1000 926 982 1004 985 982 927 988
Coupled Cluster CCD   1061 1053 991 1024 1024 1015 1053 1053 1081 1051 1046 1033 1071   1009 1058   1071 1058 1011 1061
CCSD         1000 1000 993 1026 1026 1062 1031 1021 1005 1049 1055 988 1039 1058 1049 1039 989 1042
CCSD=FULL         995         1072 1031 1022 1006 1057 1071 991 1051 1073 1057 1051 992 1056
CCSD(T)         941 941 942 963 963 1010 974 965 938 994 1001 933 984 1004 994 984 934 987
CCSD(T)=FULL         978           975 964 940 1001 1016 935 997 1020 1001 997 937 1003
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 aug-cc-pV(T+d)Z daug-cc-pVDZ 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 1014R   1008R   1024R 1007R 1144R   1137R
density functional LSDA             997R    
BLYP             938R   939R
B1B95             1033R   1030R
B3LYP 904R   901R   906R 890R 1002R   1001R
B3LYPultrafine             1002R   1001R
B3PW91             1016R   1014R
mPW1PW91             1030R   1028R
M06-2X             1052R   1052R
PBEPBE             958R   957R
PBEPBEultrafine             958R   957R
PBE1PBE             1030R   1027R
HSEh1PBE             1026R   1023R
TPSSh             1001R   999R
wB97X-D 930R   927R   933R 918R 1048R   1041R
B97D3             953R   950R
Moller Plesset perturbation MP2 819R   814R   811R 796R 970R   957R
MP2=FULL             979R   959R
MP3             1118    
MP3=FULL             1125    
MP4             742    
MP4=FULL             763    
B2PLYP             962R   958R
B2PLYP=FULL             965R   958R
B2PLYP=FULLultrafine             965R   958R
Configuration interaction CID             1093   1086
CISD             1081   1076
Quadratic configuration interaction QCISD             988   976
QCISD(T)             975   965
QCISD(T)=FULL             984   965
Coupled Cluster CCD             1069   1058
CCSD             1047   1036
CCSD=FULL             1055   1038
CCSD(T)             991   980
CCSD(T)=FULL             1000   982
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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