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Calculated Frequencies for CSe (Carbon monoselenide) 1Σ C∞v

19 07 18 15 43
InChI=1S/CSe/c1-2 INChIKey=SPWXVDBGIFDREP-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 PM6 951
composite G2 1191R
G3 1158R
G3B3 1057
G3MP2 1158R
G4 1052
CBS-Q 1192R

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1195R 1058R 1142R 1098R 1192R 1192R 1200R 1163R 1163R 1173R 1161R 1159R 1169R 1157R 1158R 1159R 1155R 1158R 1159R 1155R
density functional LSDA 1041 966 1030 990 1074 1074 1092 1055 1055       1052 1058   1054        
BLYP 994R 925R 975R 932R 1007R 1007R 1024R 989R 989R 1009R 999R 992R 989R 994R   990R 995R   991R 996R
B1B95 1084R 1060R 1060R 1022R 1110R 1110R 1125R 1085R 1085R 1098R 1090R 1084R 1087R 1085R   1086R 1086R   1086R 1086R
B3LYP 1053R 972R 1032R 991R 1073R 1073R 1089R 1052R 1052R 1067R 1059R 1052R 1052R 1054R 1056R 1052R 1055R 1056R 1052R 1055R
B3LYPultrafine   972R     1073R 1073R 1089R 1052R   1067R 1059R 1052R 1052R 1054R   1052R 1055R   1052R 1055R
B3PW91 1064R 980 1043 1005 1090 1090 1105 1068 1068R 1081R 1073R 1067R 1068 1069   1067R 1069R   1068R 1069R
mPW1PW91 1078R 990R 1056R 1018R 1104R 1104R 1119R 1081R 1081R 1094R 1086R 1080R 1082R 1082R   1081R 1081R   1082R 1082R
M06-2X 1087R 995R 1061R 1040R 1121R 1121R 1135R 1098R 1098R 1107R 1101R 1092R 1101R 1094R   1098R 1094R   1099R 1094R
PBEPBE 1014R 939R 994R 954R 1034R 1034R 1051R 1014R 1014R 1033R 1022R 1014R 1015R 1017R   1016R 1018R   1017R 1018R
PBEPBEultrafine   939R     1034R 1034R 1051R 1014R   1033R 1022R 1014R 1015R 1017R   1016R 1018R   1017R 1018R
PBE1PBE 1082R 1056R 1056R 1018R 1105R 1105R 1120R 1082R 1082R 1095R 1086R 1081R 1083R 1082R   1082R 1082R   1082R 1082R
HSEh1PBE 1075R 987R 1053R 1014R 1101R 1101R 1115R 1078R 1078R 1092R 1083R 1076R 1079R 1078R   1076R 1078R   1077R 1078R
TPSSh 1053R 962R 1025R 986R 1074R 1074R 1090R 1051R 1051R 1068R 1058R 1051R 1052R 1054R 1053R 1051R 1054R 1054R 1052R 1054R
wB97X-D 1095R 1014R 1085R 1039R 1121R 1121R 1139R 1099R 1099R 1106R 1102R 1101R 1097R 1099R 1099R 1095R 1099R 1100R 1096R 1099R
B97D3 1000R 932R 987R 946R 1029R 1029R 1045R 1006R 1006R 1027R 1015R 1007R 1008R 1011R 1011R 1008R 1012R 1012R 1008R 1012R
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1051R 942R 1011R 976R 1073R 1073R 1088R 1059R 1059R 1080R 1072R 1062R 1061R 1075R 1078R 1055R 1073R 1080R 1056R 1075R
MP2=FULL 1051R 942R 1011R 976R 1077R 1077R 1093R 1062R 1062R 1096R 1083R 1060R 1063R 1084R 1079R 1058R 1084R 1082R 1060R 1086R
MP3             1150                          
MP3=FULL         1155   1166                          
MP4 531 648     888                              
B2PLYP 1010R 915R 990R 939R 1042R 1042R 1059R 1022R 1022R 1043R 1032R 1024R 1023R 1030R   1021R 1030R   1022R 1030R
B2PLYP=FULL 1011R 915R 990R 939R 1043R 1043R 1062R 1023R 1023R 1049R 1036R 1023R 1024R 1032R   1022R 1033R   1023R 1034R
B2PLYP=FULLultrafine 1011R 915R 990R 939R 1043R 1043R 1062R 1023R 1023R 1049R 1036R 1023R 1024R 1032R   1022R 1033R   1023R 1034R
Configuration interaction CID 1137 1013 1090 1044 1145     1127 1127   1135   1129 1139         1121 1139
CISD 1084 970 1065 1001 1120     1102 1102   1116   1104 1123         1099 1124
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 975 844 982 869 1033 1033 1049 1015 1015 1045 1036 1020 1015 1040   1009 1040   1010 1042
QCISD(T) 995       1017   1034 998     1015 1001 1001 1017   994 1016   995 1018
QCISD(T)=FULL         1025   1043       1027   1005 1028 1027 999 1029 1029 1001 1031
Coupled Cluster CCD 1123 997 1070 1027 1126 1126 1137 1108 1108 1123 1116 1110 1110 1118   1100 1116   1101 1118
CCSD 1085       1093 1093 1107 1075 1075 1096 1087 1077 1076 1089 1095 1067 1088 1097 1069 1089
CCSD=FULL         1099         1110 1098 1077 1079 1098 1098 1071 1099 1100 1073 1100
CCSD(T) 1010       1037 1037 1053 1019 1019 1044 1034 1021 1020 1035 1041 1012 1034 1042 1014 1035
CCSD(T)=FULL         1044           1045 1021 1023 1046 1043 1017 1046 1046 1019 1048
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 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 1052R   1050R   1044R 1051R 1157R   1159R
density functional LSDA             1047R    
BLYP             990R   999R
B1B95             1082R   1088R
B3LYP 947R   948R   947R 953R 1051R   1059R
B3LYPultrafine             1051R   1059R
B3PW91             1066R   1072R
mPW1PW91             1079R   1084R
M06-2X             1090R   1094R
PBEPBE             1013R   1021R
PBEPBEultrafine             1013R   1021R
PBE1PBE             1079R   1085R
HSEh1PBE             1075R   1081R
TPSSh             1051R   1056R
wB97X-D 981R   982R   980R 986R 1096R   1103R
B97D3             1006R   1015R
Moller Plesset perturbation MP2 940R   941R   931R 941R 1075R   1073R
MP2=FULL             1083R   1075R
MP3             1141    
MP3=FULL             1148    
MP4             910    
MP4=FULL             918    
B2PLYP             1027R   1032R
B2PLYP=FULL             1030R   1033R
B2PLYP=FULLultrafine             1030R   1033R
Configuration interaction CID             1140   1140
CISD             1123   1126
Quadratic configuration interaction QCISD             1040   1038
QCISD(T)             1018   1014
QCISD(T)=FULL             1028   1019
Coupled Cluster CCD             1119   1116
CCSD             1089   1086
CCSD=FULL             1098   1090
CCSD(T)             1036   1032
CCSD(T)=FULL             1046   1037
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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