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Calculated Frequencies for BP (Boron monophosphide) 3Π C∞v

19 07 18 15 43
InChI=1S/BP/c1-2 INChIKey=FFBGYFUYJVKRNV-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 940
PM3 768
PM6 852
composite G2 1008
G3 1008
G3B3 949
G4 949
CBS-Q 1016

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-pVTZ
hartree fock HF 1116 950 1006 943 1008 1008 1002 1016 1016 999   1001 1004 995 997 998 993 996 1139
ROHF   977 1059 968 1055 1055 1050 1055 1055     1054 1058 1054 1055 1048 1052 1054  
density functional LSDA 1166 967 967 908 957 957 955 965 965 957   963 959 965   956 964    
BLYP 1115 859 918 855 905 905 901 911 911 905   911 909 914   905 913    
B1B95 1193   970 907 967 967 964 972 972 964   972 968 970   963 969    
B3LYP 1166 896 961 890 949 949 945 954 954 949   953 951 955 956 947 954 955  
B3LYPultrafine   897     950 950 946 955       954 952 956   948 955    
B3PW91 1185 910 973 909 967 967 965 973 973 966   970 969 972   964 971    
mPW1PW91 1198 918 983 917 977 977 975 983 983 976   980 979 981   974 980    
M06-2X 1227 946 991 946 993 993 991 997 997 993 1012R 993 996 993   991 992    
PBEPBE 1145 880 936 882 930 930 928 936 936 930   934 934 936   930 935    
PBEPBEultrafine   882     933 933 930 939       937 936 938   932 937    
PBE1PBE 1201   982 917 977 977 974 982 982 975   979 978 980   973 978    
HSEh1PBE 1197 913 980 912 973 973 971 978 978 972   976 975 977   970 975    
TPSSh 1171 884 947 895 951 951 949 956 956 949   953 952 955 954 948 954 954  
wB97X-D 1204 929 994 924 989 989 987 992 992 987   992 986 991 992 980 990 992  
B97D3                     1064               918R
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-pVTZ
Moller Plesset perturbation MP2 1476 1065 1139 1077 1157 1157 1152 1139 1139 1155   1155 1158 1161 1166 1148 1159 1166  
MP2=FULL 1478 1065 1139 1077 1159 1159 1154 1141 1141 1156   1155 1160 1168 1170 1150 1171 1169  
ROMP2 1192   985 928 994 994 988 985 985 971   980 968 971   958      
MP3         1136   1131         1131 1132 1137          
MP3=FULL   1036 1120 1044 1137 1137 1132 1118 1118 1132   1130 1134 1144   1124 1148    
MP4   1029     1127       1105     1120 1119 1122   1106 1119    
MP4=FULL   1030     1129       1107       1120 1129   1108 1132    
B2PLYP 1185 888 964 888 957 957 952 956 956 950   954 949 954   942 951    
B2PLYP=FULL 1186 888 964 888 958 958 953 956 956 953   954 950 958   944 959    
B2PLYP=FULLultrafine 1185 888 964 888 959R 959 954 957 957 953   955 951R 958R   944 959    
Configuration interaction CID   1004 1090 1006 1105     1091                      
CISD   930 1040 930 1059     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-pVTZ
Quadratic configuration interaction QCISD   823 951 824 966 966 962 958 958 968   960 950 972   943 970    
QCISD(T)         930     923       921 909 928   902 925    
QCISD(T)=FULL         934   930           912 943 945 905 952 943  
QCISD(TQ)         910   905           880 902 913 872 899 911  
QCISD(TQ)=FULL         916   911           884 921 924 877 931    
Coupled Cluster CCD   1004 1093 1008 1110 1110 1106 1095 1095 1108   1106 1105 1114   1095 1111    
CCSD         979         972   970 958 976 986 950 973 984  
CCSD=FULL         984         980   972 962 992 996 954 1000 994  
CCSD(T)         962 962   954       950 938 952 961 928 949 959  
CCSD(T)=FULL         967             952 941 968 969 932 975 967  
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-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 912 961 905 967 923 934     1149
density functional B3LYP 859 920 851 915 872 884     1084
PBEPBE                 1069
wB97X-D 891 947 882 947 899 915      
Moller Plesset perturbation MP2 1068 1153 1055 1132 1070 1077     1164
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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