![]() |
Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Home > Vibrations > Calculated > Frequencies OR Calculated > Vibrations > Frequencies |
semi-empirical | AM1 | 1364 |
---|---|---|
PM3 | 1460 | |
PM6 | 1347 | |
composite | G2 | 1273 |
G3 | 1273 | |
G3MP2 | 1273 | |
G4 | 1207 | |
CBS-Q | 1282 | |
molecular mechanics | DREIDING | 1012 |
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 |
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 |
Browse | |
---|---|
Previous | Next |