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Calculated Frequencies for SiN (Silicon nitride) 2Σ C∞v

19 07 18 15 43
InChI=1S/NSi/c1-2 INChIKey=NCLWWTWAYQTPBU-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 PM6 946
composite G4 1186
molecular mechanics DREIDING 1330

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-pCVTZ daug-cc-pVTZ
hartree fock HF 1320 483 843 377 915 915 925 927   967 983 870 813 939   813       967 941
ROHF   1245 1336   1319 1319 1306 1326           1309           1308  
density functional LSDA 1292 1127 1195 1074 1182 1182 1178 1194 1194 1195     1152 1191   1145       1194  
BLYP   1076 1138 1019 1123 1123 1118 1133         1097 1132           1134  
B1B95 1317   1203 1063 1196 1191 1186 1200 1200 1200     1157 1197   1151       1199  
B3LYP   1109 1184 1051 1172 1172 1166 1181   1186   1163 1141 1178   1132       1180  
B3LYPultrafine                                 1174     1179  
B3PW91   1111 1190 1059 1182 1182 1178 1191 1191 1194     1149 1187   1141       1189  
mPW1PW91   1113     1192 1192 1187 1199         1157 1194           1198  
M06-2X     1223   1215           1218R                 1215  
PBEPBE                     1154                 1150  
PBEPBEultrafine                                       1149  
PBE1PBE         1192                             1197  
HSEh1PBE   1110     1187   1183             1191           1194  
TPSSh         1168   1164     1179       1173           1175  
wB97X-D     1229   1215   1206   1226     1200 1206 1220     1216     1224  
B97D3   1070     1125   1122   1132   1135 1117   1129     1128     1131 1133R
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-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2   1191 1421 1168 1477 1476 1478 1491 1491 1512   1446 1398 1509 1540 1400 1512 1542 1521 1523  
MP2=FULL   1192     1481 1481 1483 1495 1495       1403   1554 1406     1528 1527  
ROMP2                                       1080  
MP3                                       1412  
MP3=FULL         1371   1374                         1414  
MP4         1367     1386           1398           1410  
MP4=FULL                                       1417  
B2PLYP         1250                 1234           1224  
B2PLYP=FULL                                       1224  
B2PLYP=FULLultrafine         1251R               1233R 1234R     1227     1223  
Configuration interaction CID         1319     1333                       1368  
CISD         1226                             1275  
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-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1008     1163 1163 1159 1175 1175       1116 1176         1184 1178  
QCISD(T)               1188                       1179  
QCISD(T)=FULL                                       1186  
Coupled Cluster CCD         1359     1373                       1407  
CCSD         1135                 1160           1179  
CCSD=FULL                                       1186  
CCSD(T)               1182                       1179  
CCSD(T)=FULL                                       1184  
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-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   868   863         966
density functional B1B95 1043 1155              
B3LYP                 1182
PBEPBE                 1151
Moller Plesset perturbation MP2     1120   1185       1520
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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