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Calculated Frequencies for NF (nitrogen fluoride) 3Σ C∞v

19 07 18 15 43
InChI=1S/FN/c1-2 INChIKey=CMUBZTZNXGBJMQ-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 1364
PM3 1460
PM6 1347
composite G2 1273
G3 1273
G3MP2 1273
G4 1207
CBS-Q 1282
molecular mechanics DREIDING 1012

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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1401 1057 1057 1033 1347 1273 1245 1275 1274 1294 1273 1252 1246 1270 1265 1234 1261 1265 1270 1245 1269 1261
ROHF         1266   1237           1239 1259         1259      
density functional LSDA 1394 1121 1121 1076 1237 1237 1194 1201 1201 1254     1213 1204   1186     1204      
BLYP 1309 1049 1049 984 1116 1117 1066 1081 1081 1134     1091 1081   1060     1081      
B1B95 1393 1102 1102 1052 1230 1222 1179 1195 1195 1238     1195 1203   1178     1203      
B3LYP 1372 1089 1089 1034 1190 1190 1142 1161 1160 1207 1157 1138 1163 1159   1136 1144 1150 1159 1161 1160  
B3LYPultrafine         1190                       1144          
B3PW91 1387 1100 1100 1050 1216 1216 1174 1190 1189 1231     1189 1189   1165     1189      
mPW1PW91 1401 1110 1109 1061 1233 1233 1191 1208 1207 1248     1206 1207   1181     1207      
M06-2X     1127   1249           1220R                      
PBEPBE 1342 1075     1164 1164 1117 1131 1131 1180 1131   1135 1133         1133      
PBEPBEultrafine         1165                                  
PBE1PBE         1238                                  
HSEh1PBE   1148     1279   1243             1256                
TPSSh         1178   1135     1194       1154                
wB97X-D     1110   1229   1188   1202     1187 1188 1203     1191          
B97D3   1055     1146   1102   1117   1119 1098   1121     1109         1109R
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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1470 1236 1236 1198 1192 1192 1135 1196 1196 1225   1156 1175 1187 1181 1118 1160 1172 1187 1174 1185  
MP2=FULL   1236     1194 1194 1137 1198 1198       1175   1184 1120       1175 1189  
MP3         1185   1185                              
MP3=FULL         1187   1147                              
MP4         1151     1151           1187         1187      
B2PLYP         1185   1132             1163                
B2PLYP=FULL   1091     1186   1133                              
B2PLYP=FULLultrafine         1186R               1162R 1166R     1147          
Configuration interaction CID         1199     1217                            
CISD         1188                                  
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 cc-pCVDZ cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   971     1141 1140 1094 1157 1156       1123 1166         1166      
QCISD(T)         1130     1137                            
Coupled Cluster CCD         1180     1195                            
CCSD         1165     1178                            
CCSD(T)         1141 1141   1150     1154   1120 1155   1080 1131   1155 1120 1153  
CCSD(T)=FULL         1143               1121 1164   1082 1144   1164 1121 1156  
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 cc-pCVDZ cc-pCVTZ 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 1074 1271 1070 1263 1029 1029     1264
density functional B1B95   1207              
B3LYP 1048 1156 1042 1150 1033 1032     1153
PBEPBE                 1128
Moller Plesset perturbation MP2 1277 1160 1257 1155 1271 1269     1177
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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