| |
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 | PM6 | 1115 |
|---|---|---|
| composite | G4 | 1296 |
| CBS-Q | 1426 | |
| molecular mechanics | DREIDING | 1685 |
| 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 | daug-cc-pVTZ | ||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1668 | 1285 | 1419 | 1295 | 1296 | 1426 | 1428 | 1430 | 1430 | 1420 | 1428 | 1421 | 1431 | 1421 | 1422 | 1420 | 1419 | 1422 | 1423 | 1419 |
| density functional | LSDA | 1351 | 1146 | 1258 | 1158 | 1271 | 1271 | 1282 | 1289 | 1289 | 1280 | 1280 | 1292 | 1282 | |||||||
| BLYP | 1094 | 1208 | 1108 | 1217 | 1217 | 1226 | 1230 | 1230 | 1227 | 1227 | 1237 | 1229 | |||||||||
| B1B95 | 1402 | 1296 | 1194 | 1324 | 1314 | 1322 | 1326 | 1326 | 1316 | 1319 | 1333 | 1328 | 1333 | ||||||||
| B3LYP | 1380 | 1163 | 1281 | 1173 | 1289 | 1289 | 1297 | 1301 | 1301 | 1296 | 1312 | 1300 | 1298 | 1305 | 1305 | 1297 | 1305 | 1306 | 1308 | ||
| B3LYPultrafine | 1289 | 1304 | |||||||||||||||||||
| B3PW91 | 1172 | 1289 | 1187 | 1304 | 1304 | 1311 | 1316 | 1316 | 1307 | 1310 | 1315 | 1308 | 1315 | ||||||||
| mPW1PW91 | 1494 | 1187 | 1305 | 1201 | 1320 | 1320 | 1326 | 1330 | 1330 | 1322 | 1326 | 1329 | 1323 | ||||||||
| M06-2X | 1297 | 1329 | 1328 | 1360R | 1333 | 1332 | |||||||||||||||
| PBEPBE | 1116 | 1225 | 1132 | 1240 | 1240 | 1249 | 1252 | 1252 | 1247 | 1264 | 1249 | 1256 | 1250 | 1256 | 1259 | ||||||
| PBEPBEultrafine | 1243 | ||||||||||||||||||||
| PBE1PBE | 1320 | ||||||||||||||||||||
| HSEh1PBE | 1183 | 1318 | 1325 | 1327 | |||||||||||||||||
| TPSSh | 1282 | 1288 | 1284 | 1293 | |||||||||||||||||
| wB97X-D | 1326 | 1332 | 1337 | 1340 | 1331 | 1337 | 1335 | 1335 | |||||||||||||
| B97D3 | 1118 | 1248 | 1254 | 1258 | 1266 | 1254 | 1261 | 1261 | 1259R | ||||||||||||
| 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 | daug-cc-pVTZ | ||
| Moller Plesset perturbation | MP2 | 1104 | 1267 | 1135 | 1310 | 1310 | 1316 | 1318 | 1318 | 1293 | 1305 | 1293 | 1299 | 1304 | 1283 | 1296 | 1303 | 1301 | |||
| MP2=FULL | 1103 | 1267 | 1135 | 1314 | 1314 | 1319 | 1320 | 1320 | 1300 | 1296 | 1307 | 1309 | 1286 | 1308 | 1311 | ||||||
| MP3 | 1390 | ||||||||||||||||||||
| MP3=FULL | 1393 | 1399 | |||||||||||||||||||
| MP4 | 796 | 1116 | 854 | 1157 | 1157 | 1162 | 1164 | 1143 | 1168 | ||||||||||||
| B2PLYP | 1271 | 1271 | 1277 | 1276 | |||||||||||||||||
| B2PLYP=FULLultrafine | 1272R | 1271R | 1279R | 1280 | |||||||||||||||||
| Configuration interaction | CID | 1207 | 1356 | 1221 | 1385 | 1385 | 1389 | 1393 | 1374 | 1379 | |||||||||||
| CISD | 1162 | 1329 | 1178 | 1357 | 1357 | 1362 | 1365 | 1348 | 1359 | ||||||||||||
| 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 | daug-cc-pVTZ | ||
| Quadratic configuration interaction | QCISD | 1045 | 1257 | 1058 | 1278 | 1278 | 1284 | 1288 | 1288 | 1279 | 1271 | 1288 | 1287 | 1291 | |||||||
| QCISD(T) | 1059 | 1225 | 1084 | 1258 | 1258 | 1263 | 1263 | 1243 | 1253 | ||||||||||||
| Coupled Cluster | CCD | 1183 | 1333 | 1199 | 1364 | 1364 | 1369 | 1372 | 1351 | 1354 | |||||||||||
| CCSD | 1141 | 1299 | 1158 | 1329 | 1329 | 1335 | 1337 | 1318 | 1317 | 1325 | 1323 | ||||||||||
| CCSD=FULL | 1334 | 1325 | 1335 | 1336 | |||||||||||||||||
| CCSD(T) | 1077 | 1242 | 1100 | 1275 | 1275 | 1281 | 1281 | 1281 | 1282 | 1261 | 1269 | 1271 | |||||||||
| 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 | daug-cc-pVTZ |
| CEP-31G | CEP-31G* | CEP-121G | CEP-121G* | LANL2DZ | SDD | cc-pVTZ-PP | aug-cc-pVTZ-PP | Def2TZVPP | ||
|---|---|---|---|---|---|---|---|---|---|---|
| hartree fock | HF | 1288 | 1426 | 1280 | 1402 | 1288 | 1308 | 1426 | ||
| density functional | B1B95 | 1179 | 1299 | |||||||
| B3LYP | 1155 | 1278 | 1153 | 1265 | 1156 | 1174 | 1311 | |||
| PBEPBE | 1262 | |||||||||
| Moller Plesset perturbation | MP2 | 1123 | 1288 | 1125 | 1278 | 1120 | 1131 | 1308 |
| Browse | |
|---|---|
| Previous | Next |