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Calculated Frequencies for PN (Phosphorus mononitride) 1Σ C∞v

19 07 18 15 43
InChI=1S/NP/c1-2 INChIKey=AOPJVJYWEDDOBI-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 AM1 1653
PM6 1496
composite G2 1589
G3 1589
G3B3 1383
G3MP2 1589R
G4 1396
CBS-Q 1589
molecular mechanics DREIDING 1308

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-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 1687R 1459R 1583R 1414R 1589R 1589R 1586R 1600R 1600R 1592R 1596R 1579R 1569R 1591R 1592R 1554R 1587R 1591R 1594   1594R 1591R 1555R 1587R
density functional LSDA 1389 1249 1347 1209 1350 1350 1354 1370 1370 1366     1334 1375   1337         1379R 1379R    
BLYP 1345R 1205R 1296R 1161R 1299R 1299R 1302R 1315R 1315R 1317R 1330R 1305R 1286R 1323R   1288R 1320R       1326R 1325R 1289R 1321R
B1B95 1470R 1416R 1416R 1267R 1423R 1423R 1424R 1436R 1436R 1432R 1440R 1422R 1405R 1435R   1402R 1433R       1437R 1436R 1403R 1433R
B3LYP 1431R 1279R 1380R 1235R 1383R 1383R 1385R 1399R 1399R 1398R 1410R 1386R 1368R 1403R 1405R 1367R 1400R 1405R 1405   1406R 1405R 1368R 1401R
B3LYPultrafine   1279R     1383R 1383R 1385R 1399R   1398R 1410R 1386R 1368R 1403R   1367R 1400R       1406R 1405R 1368R 1401R
B3PW91 1442R 1286 1388 1246 1396 1396 1399 1412 1412R 1408R 1419R 1398R 1380 1413   1378R 1411R       1416R 1414R 1379R 1411R
mPW1PW91 1463R 1303R 1407R 1262R 1415R 1415R 1417R 1430R 1430R 1426R 1436R 1416R 1398R 1430R   1395R 1428R       1433R 1431R 1396R 1428R
M06-2X 1524R 1350R 1457R 1305R 1459R 1459R 1461R 1473R 1473R 1470R 1475R 1460R 1445R 1469R   1440R 1467R       1473R 1470R 1441R 1467R
PBEPBE 1364R 1219R 1311R 1178R 1318R 1318R 1322R 1333R 1333R 1333R 1345R 1323R 1304R 1338R   1305R 1336R   1341   1341R 1340R 1306R 1336R
PBEPBEultrafine   1219R     1318R 1318R 1322R 1333R   1333R 1345R 1323R 1304R 1338R   1305R 1336R       1341R 1340R 1306R 1336R
PBE1PBE 1466R 1406R 1406R 1261R 1414R 1414R 1416R 1428R 1428R 1425R 1435R 1414R 1397R 1428R   1394R 1426R       1431R 1430R 1395R 1426R
HSEh1PBE 1461R 1298R 1404R 1256R 1411R 1411R 1413R 1425R 1425R 1422R 1432R 1411R 1394R 1426R   1391R 1423R       1429R 1427R 1392R 1423R
TPSSh 1418R 1260R 1359R 1223R 1371R 1371R 1374R 1385R 1385R 1383R 1394R 1372R 1354R 1387R 1389R 1352R 1385R 1388R     1391R 1389R 1353R 1385R
wB97X-D 1498R 1328R 1445R 1284R 1445R 1445R 1447R 1465R 1465R 1455R 1474R 1451R 1431R 1465R 1464R 1427R 1463R 1464R     1471R 1469R 1428R 1463R
B97D3 1362R 1215R 1305R 1174R 1315R 1315R 1319R 1330R 1330R 1330R 1343R 1319R 1302R 1335R 1338R 1303R 1334R 1337R     1339R 1338R 1303R 1334R
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-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 877R 863R 1102R 807R 1152R 1152R 1158R 1179R 1179R 1179R 1205R 1148R 1119R 1186R 1200R 1116R 1179R 1196R 1195   1196R 1190R 1118R 1179R
MP2=FULL 877R 862R 1103R 807R 1157R 1157R 1163R 1181R 1181R 1189R 1214R 1149R 1124R 1196R 1207R 1124R 1193R 1205R 1206   1204R 1199R 1127R 1196R
MP3         1478   1478                           1490 1484    
MP3=FULL         1481   1484                           1494 1489    
MP4         1133     1142           1130             1142 1138    
MP4=FULL                                         1146 1140    
B2PLYP 1267R 1122R 1267R 1074R 1284R 1284R 1287R 1303R 1303R 1302R 1317R 1282R 1263R 1306R   1261R 1302R       1311R 1308R 1262R 1302R
B2PLYP=FULL 1267R 1122R 1268R 1074R 1286R 1286R 1289R 1303R 1303R 1304R 1319R 1283R 1265R 1308R   1262R 1305R       1313R 1310R 1264R 1306R
B2PLYP=FULLultrafine 1267R 1122R 1268R 1074R 1286R 1286R 1289R 1303R 1303R 1304R 1319R 1283R 1265R 1308R   1262R 1305R     1312 1313R 1310R 1264R 1306R
Configuration interaction CID   1291 1426 1246 1443     1465     1476   1420 1467             1472 1468 1411 1463
CISD   1278 1414 1233 1431     1452     1463   1407 1455             1460 1456 1400 1451
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-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   1184 1331 1136 1350 1350 1351 1372 1372 1368 1386 1347 1324 1375   1316 1371   1379   1381 1377 1317 1372
QCISD(T)         1302     1324     1329 1295 1271 1317   1260 1312       1323 1319 1260 1313
QCISD(T)=FULL         1306   1309       1336   1275 1326 1336 1266 1323 1334     1327 1324 1268 1325
Coupled Cluster CCD   1214 1358 1169 1379 1379 1382 1404 1404 1398 1416 1379 1354 1407   1345 1402       1412 1407 1347 1402
CCSD         1363 1363 1365 1386 1386 1381 1399 1361 1337 1389 1401 1329 1384 1399     1394 1390 1330 1384
CCSD=FULL         1367         1387 1406 1364 1342 1397 1407 1335 1395 1407     1402 1399 1338 1398
CCSD(T)   1153     1307 1307 1308 1329 1329 1318 1335 1301 1276 1324 1336 1264 1319 1333 1328   1327 1323 1265 1319
CCSD(T)=FULL         1311           1341 1303 1280 1331 1340 1270 1329 1340     1335 1331 1273 1331
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-pV(T+d)Z cc-pCVTZ aug-cc-pCVTZ daug-cc-pVDZ 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 1404R 1558R 1408R 1555R 1419R 1456R     1590R
density functional BLYP                 1325R
B1B95 1226 1374             1435R
B3LYP 1215R 1361R 1226R 1360R 1233R 1271R     1405R
B3LYPultrafine                 1405R
B3PW91                 1414R
mPW1PW91                 1431R
M06-2X                 1471R
PBEPBE                 1340R
PBEPBEultrafine                 1340R
PBE1PBE                 1429R
HSEh1PBE                 1426R
TPSSh                 1388R
wB97X-D 1274R 1406R 1285R 1409R 1291R 1325R     1469R
B97D3                 1337R
Moller Plesset perturbation MP2 800R 1120R 816R 1122R 817R 873R     1192R
MP2=FULL                 1201R
B2PLYP                 1309R
B2PLYP=FULL                 1311R
B2PLYP=FULLultrafine                 1311R
Configuration interaction CID                 1467
CISD                 1455
Quadratic configuration interaction QCISD                 1376
QCISD(T)                 1321
QCISD(T)=FULL                 1327
Coupled Cluster CCD                 1407
CCSD                 1389
CCSD=FULL                 1398
CCSD(T)                 1321
CCSD(T)=FULL                 1332
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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