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Calculated Frequencies for CaH (Calcium monohydride) 2Σ C∞v

19 07 18 15 43
InChI=1S/Ca.H INChIKey=PKHCKQOIOXDRJH-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 PM3 716
PM6 1613
composite G2 1303
G3 1295
G3B3 1528
G4 1294
CBS-Q 1306

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
hartree fock HF 1526 1230 1258 1231 1303 1308 1309 1315 1312 1288   1187 1284 1294 1300
ROHF   1230 1258 1231 1303 1308 1303 1315 1312     1187 1284 1294 1300
density functional LSDA 1486 1130 1169 1147 1213 1216 1216 1322 1311 1229   1116 1304 1320  
BLYP 1418 1103 1137 1114 1169 1175 1176 1282 1272 1186   1088 1274 1282  
B1B95 1492   1197 1173 1241 1245 dnf 1318 1309 1249   1151 1301 1311  
B3LYP 1478 1143 1180 1156 1222 1226 1227 1307 1297 1234   1130 1295 1304 1302
B3LYPultrafine         1230               1297 1306  
B3PW91 1503 1159 1199 1172 1242 1246 1246 1321 1311 1249   1143 1304 1316  
mPW1PW91 1515 1166 1205 1180 1252 1255 1256 1326 1316 1256   1151 1306 1319  
M06-2X 1593 1168 1206 1169 1240 1244 1244 1243 1234 1266 1245R 1142 1208 1216  
PBEPBE 1445 1116 1153 1128 1188 1192 1193 1295 1285 1197   1102 1282 1293  
PBEPBEultrafine         1198               1284 1298  
PBE1PBE 1509   1198 1173 1244 1244 1247 1319 1309 1247   1144 1301 1313  
HSEh1PBE 1502 1157 1197 1172 1241 1244   1319 1309 1247   1144 1302 1313  
TPSSh   1146 1180 1166 1246 1252 1252 1330   1243     1309 1323  
wB97X-D     1241   1273   1277   1332     1213 1277 1342  
B97D3   1032     1100   1104   1204   1215 1027   1225  
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
Moller Plesset perturbation MP2 1614 1201 1225 1199 1269 1302 1303 1302 1335 1265   1202 1284 1302 1306
MP2=FULL 1610 1199 1220 1199 1269 1302 1303 1302 1337 1265   1197 1288 1304 1342
ROMP2 1619 1233 1233 1209 1285 1312 1313 1314 1342 1277   1207 1288 1304  
MP3         1245   1288                
MP3=FULL         1245   1288                
MP4 1571 1146     1224       1320 1235   1173 1267 1289  
MP4=FULL   1144     1224       1322       1273 1286  
B2PLYP         1244                    
B2PLYP=FULLultrafine         1249R               1288R 1299R  
Configuration interaction CID   1127 1166 1136 1221     1289 1335 1249          
CISD   1085 1141 1104 1198     1284 1330 1238          
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
Quadratic configuration interaction QCISD 1385 1084 1140 1101 1190 1243 1245 1235 1300 1210   1141 1250 1277  
QCISD(T)   1085 1137 1099 1183 1239 1240 1229 1296 1203   1139 1248 1275  
Coupled Cluster CCD   1127 1166 1135 1217 1266 1267 1260 1318 1232   1165 1262 1285  
CCSD         1192             1143 1250 1277 1276
CCSD=FULL         1192             1139 1256 1275 1306
CCSD(T)     1139 1102 1184 1239 1239 1230 1297 1204   1140 1248 1275 1275
CCSD(T)=FULL         1184             1135 1252 1270 1304
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

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 1302   1195   1247 1307     1301
density functional B3LYP 1222   1146   1165 1288     1298
PBEPBE                 1286
Moller Plesset perturbation MP2 1255   1164   1216 1274     1314
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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