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Calculated Frequencies for PH (phosphorus monohydride) 3Σ- C∞v

19 07 18 15 43
InChI=1S/HP/h1H INChIKey=BHEPBYXIRTUNPN-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 2470
PM3 1607
PM6 2736
composite G2 2557
G3 2557
G3B3 2349
G4 2345
CBS-Q 2557
molecular mechanics DREIDING 2908

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 daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2935 2272 2554 2313 2557 2530 2530 2501 2514 2506 2499 2491 2483 2492 2495 2487 2495 2495 2485 2494
ROHF   2301 2549 2341 2551 2527 2551 2501 2513   2493 2484 2481 2485 2491 2481 2488 2492 2479 2487
density functional LSDA 2638     2139 2282     2251                        
BLYP 2566 2085 2284 2105 2259 2259 2259 2230 2258 2264 2269 2248 2239 2261   2248 2265   2247 2265
B1B95 2714 2402 2402 2222 2391 2391 2385 2354 2377 2380 dnf 2363 2357 2373   2364 2376   2363 2375
B3LYP 2671 2162 2365 2184 2349 2344 2345 2318 2340 2345 2347 2329 2320 2339 2342 2328 2342 2343 2327 2342
B3LYPultrafine   2162     2349 2344 2345 2318   2345 2347 2329 2320 2339   2328 2342   2327 2342
B3PW91 2697 2173 2380 2207 2373 2367 2368 2341 2363 2365 2365 2349 2348 2356   2354 2359   2353 2359
mPW1PW91 2724 2192 2402 2227 2397 2388 2389 2361 2382 2385 2383 2367 2368 2373   2373 2376   2372 2376
M06-2X 2728 2288 2442 2234 2445 2435 2436 2408 2426 2435 2427 2405 2399 2420   2407 2428   2407 2428
PBEPBE 2612 2105 2306 2137 2295 2294 2295 2262 2291 2298 2297 2281 2276 2289   2283 2292   2282 2291
PBEPBEultrafine   2105     2295 2294 2295 2262   2298 2297 2281 2276 2289   2283 2292   2282 2291
PBE1PBE 2729 2399 2399 2223 2393 2393 2386 2357 2378 2381 2378 2363 2365 2369   2370 2372   2369 2371
HSEh1PBE 2723 2186 2396 2218 2389 2381 2382 2354 2375 2378 2376 2361 2361 2367   2367 2370   2366 2370
TPSSh 2703 2173 2394 2219 2391 2384 2385 2351 2374 2380 2375 2361 2360 2367 2369 2366 2370 2370 2365 2369
wB97X-D 2712 2248 2429 2252 2410 2399 2399 2370 2386 2391 2374 2370 2381 2375 2375 2383 2377 2376 2382 2377
B97D3 2596 2105 2313 2132 2303 2301 2302 2269 2298 2308 2307 2289 2277 2301 2304 2285 2304 2304 2285 2304
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 daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2812 2204 2462 2238 2446 2475 2474 2382 2461 2453 2429 2434 2420 2427 2436 2409 2427 2434 2407 2427
MP2=FULL 2814 2202 2460 2238 2445 2484 2484 2380 2463 2463 2428 2429 2431 2433 2430 2418 2437 2429 2416 2435
ROMP2 2820 2479 2479 2236 2465 2489 2488 2399 2474 2466 2441 2450 2436 2441   2424     2422 2438
MP3         2392   2438       2395 2400 2387 2394         2370 2392
MP3=FULL   2155 2410 2192 2391 2447 2447 2325 2435 2432 2391 2394 2398 2402   2382 2403   2379 2403
MP4   2120     2361     2289 2402   2368 2373 2361 2369   2347 2367   2345 2367
MP4=FULL   2118     2360       2404   2367   2372 2377   2357 2382   2355 2378
B2PLYP 2738 2183 2415 2209 2399 2402 2402 2355 2393 2393 2386 2376 2369 2379   2368 2381   2364 2380
B2PLYP=FULL 2738 2183 2414 2209 2399 2404 2405 2354 2394 2396 2385 2374 2372 2381   2371 2384   2370 2383
B2PLYP=FULLultrafine 2738 2183 2414 2209 2399 2404 2405 2354 2394 2396 2385 2374 2372 2381   2371 2384   2370 2383
Configuration interaction CID   2110 2389 2149 2371     2306     2397   2376 2394         2366 2393
CISD   2069 2379 2107 2363     2299     2388   2367 2387         2359 2386
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 daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2059 2361 2098 2345 2397 2396 2275 2390 2395 2370 2363 2353 2369   2341 2368   2340 2368
QCISD(T)         2331 2384 2383 2256     2350 2348 2336 2352   2327 2350   2325 2350
QCISD(T)=FULL         2331   2392       2350   2349 2360 2362 2338 2362 2354 2335 2362
QCISD(TQ)         2328   2381       2346   2333 2348 2362 2323 2346 2363 2321 2346
QCISD(TQ)=FULL         2328   2388       2346   2345 2357 2357 2333 2358 2353 2331 2358
Coupled Cluster CCD   2104 2373 2143 2355 2407 2406 2285 2400 2407 2379 2372 2363 2378   2354 2377   2348 2377
CCSD         2347 2398 2398 2277 2391 2396 2371 2365 2354 2371 2385 2342 2370 2383 2341 2370
CCSD=FULL         2348         2407 2374 2360 2366 2377 2380 2356 2382 2379 2350 2381
CCSD(T)         2332 2385 2384 2257 2378 2381 2351 2349 2338 2352 2366 2328 2351 2366 2326 2351
CCSD(T)=FULL         2332           2350 2343 2349 2361 2362 2338 2362 2354 2336 2362
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 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 2298 2489 2327 2473 2301 2311     2493
ROHF                 2489
density functional BLYP                 2268
B1B95   2312             2377
B3LYP 2159 2304 2173 2296 2176 2189     2344
B3LYPultrafine                 2344
B3PW91                 2361
mPW1PW91                 2378
M06-2X                 2428
PBEPBE                 2294
PBEPBEultrafine                 2294
PBE1PBE                 2374
HSEh1PBE                 2372
TPSSh                 2372
wB97X-D 2226 2337 2245 2325 2231 2237     2367
B97D3                 2306
Moller Plesset perturbation MP2 2218 2371 2242 2351 2238 2245     2440
MP2=FULL                 2449
ROMP2                 2452
MP3                 2406
MP3=FULL                 2416
MP4=FULL                 2393
B2PLYP                 2386
B2PLYP=FULL                 2389
B2PLYP=FULLultrafine                 2389
Configuration interaction CID                 2404
CISD                 2401
Quadratic configuration interaction QCISD                 2381
QCISD(T)                 2366
QCISD(T)=FULL                 2374
QCISD(TQ)                 2362
QCISD(TQ)=FULL                 2371
Coupled Cluster CCD                 2390
CCSD                 2383
CCSD=FULL                 2392
CCSD(T)                 2366
CCSD(T)=FULL                 2375
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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