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Calculated Frequencies for NS (Mononitrogen monosulfide) 2Π C∞v

19 07 18 15 43
InChI=1S/NS/c1-2 INChIKey=QXTCFDCJXWLNAP-UHFFFAOYSA-N


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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 1237
PM3 1020
PM6 1402
composite G2 894
G3 894
G3B3 1225
G3MP2 894
G4 1243
CBS-Q 894
molecular mechanics DREIDING 1302

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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
hartree fock HF 1412 418 810 432 894 894 896 898 898 929 947 876 879 927 937 887 1791 937 909 939 939 881 937 939 927
ROHF   1159 1303 1148 1343 1343 1343 1346 1346     1326 1336 1343 1345 1318 1338 1344 1351   1344 1335 1347 1345  
density functional LSDA dnf dnf dnf dnf dnf dnf dnf dnf dnf dnf   dnf dnf dnf   dnf dnf   1234   1258 1219 dnf 1256  
BLYP 1173 995 1107 987 1150 1150 1156 1150 1150 1169   1152 1146 1172   1153 1174   1163   1183 1148 1179 1182  
B1B95 1279   1219 1080 1266 1266 1271 1267 1267 1279   1264 1261 1281   1262 1281   1274 1288 1289 1261 1286 1289  
B3LYP 1233 1053 1184 1045 1225 1225 1231 1228 1228 1243 1261 1225 1221 1247 1252 1225 1247 1253 1238 1255 1256 1222 1253 1256  
B3LYPultrafine   1053     1225 1225 1230 1228       1225 1220 1247   1224 1249   1238   1257 1221 1254 1257  
B3PW91 1248 1067 1201 1060 1246 1246 1252 1249 1249 1262   1246 1241 1265   1244 1266   1257   1274 1242 1271 1273  
mPW1PW91 1395 1072 1216 1064 1262 1262 1267 1264 1264 1278   1260 1256 1280   1259 1281   1273   1289 1257 1286 1288  
M06-2X 1270 1072 1271 1077 1307 1307 1311 1306 1306 1320 1319R 1301 1301 1318   1301 1318   1314   1320 1301 1320 1320  
PBEPBE 1205 1022 1142 1016 1186 1186 1192 1185 1185 1203 1217 1186 1183 1204   1188 1206   1197   1213 1183 1209 1213  
PBEPBEultrafine   1025     1183 1183 1189 1183       1184 1179 1203   1184 1205   1195   1214 1180 1210 1213  
PBE1PBE 1255   1218 1068 1264 1264 1270 1266 1266 1279   1262 1259 1282   1261 1282   1275   1290 1260 1287 1289  
HSEh1PBE 1250 1074 1213 1063 1259 1259 1264 1261 1261 1274   1257 1253 1277   1256 1277   1270   1286 1254 1283 1285  
TPSSh 1233 1035 1174 1036 1224 1224 1229 1223 1223 1238   1221 1217 1240 1243 1220 1240 1244 1230   1246 1218 1244 1246  
wB97X-D 1247 1103 1214 1091 1263 1264 1269 1268 1267 1283   1261 1255 1283 1295 1256 1285 1296 1279   1297 1255 1294 1297  
B97D3   1013     1173   1180   1176   1212 1174   1197     1199   1188   1209 1169   1208 1197R
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1249 718 1183 723 1486 1332 1359 1571 1397 1509   1307 1266 1449 1555 1280 1490 1552 1538 1529 1544 1448 1526 1542  
MP2=FULL 1249 718 1190 724 1347 1347 1374 1580 1407 1543   1475 1277 1488 1577 1422 1529 1578 1551 1576 1597 1454 1551 1567  
ROMP2 1219   1216 1006 1331 1331 1363 1341 1341 1399   1351 1312 1425   1350     1353   1501 1318 1459 1500  
MP3         1162   1581         1563 1522 1594         1677   1658 1540 1670 1654  
MP3=FULL   dnf dnf dnf 1597 1600 1595 1746 1746 1668   1567 1533 1642   1488 1639   1696   1742 1548 1707 1692  
MP4   748     1277     1326 1286     1237 1219 1269   1207 1266   1278   1294 1225 1295 1293  
MP4=FULL   749     1256       1290       1225 1285   1217 1287   1288   1324 1229 1308 1307  
B2PLYP 1248 1326 1452 1290 1499 1499 1499 1462 1462 1462   1506 1512 1470   1510 1471   1461   1440 1500 1444 1443  
B2PLYP=FULL 1250 1327 1452 1291 1499 1499 1498 1462 1462 1460   1506 1512 1467   1510 1466   1461   1435 1500 1441 1441  
B2PLYP=FULLultrafine 1248 1326 1451 1290 1499R 1499 1498 1462 1462 1460   1506 1511R 1467R   1509 1466   1461   1435 1499 1441 1441  
Configuration interaction CID   704 dnf dnf 1096     1132                     1753   1763 1578 1771 1757  
CISD   dnf dnf dnf 1155     1603                     1584   1624 1439 1630 1621  
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ aug-cc-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   946 1131 939 1165 1165 1169 1222 1173 1201   1158 1189 1208   1149 1208   1170   1217 1153 1249 1219  
QCISD(T)         1198     1208       1146 1136 1179   1132 1178   1154   1186 1138 1237 1187  
QCISD(T)=FULL         1162   1167           1140 1185 1195 1137 1185 1196 1159   1192 1140 1189 1190  
QCISD(TQ)         1188   1193           1167 1200 1208 1159 1198 1207              
QCISD(TQ)=FULL         1192   1197           1172 1205   1165 1204 dnf              
Coupled Cluster CCD   719   dnf 1516 1518 1520 1188 1646 1574   1506 1469 1553   1433 1542   1609 1268 1618 1484 1267 1615  
CCSD         1233     1226   1262   1227 1214 1266 1293 1209 1266 1292 1245   1280 1218 1257 1282  
CCSD=FULL         1239         1278   1229 1219 1279 1306 1215 1280 1307 1254   1307 1224 1266 1300  
CCSD(T)         1190 1190   1202     1243 1176 1163 1224 1228 1156 1206 1226 1190 1232 1218 1166 1233 1219  
CCSD(T)=FULL         1203             1177 1185 1236 1234 1182 1238 1236 1196 1244 1230 1169 1240 1227  
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(D+d)Z cc-pV(T+d)Z aug-cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ 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 451 879 444 880 348 458     936
density functional B1B95 1058 1233              
B3LYP 1025 1198 1030 1207 dnf 1067     1255
PBEPBE                 1212
wB97X-D 1059 1255 1063 1261 1062 1119      
Moller Plesset perturbation MP2 742 1215 736 1253 738 764     1548
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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