return to home page 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

Calculated Frequencies for BH (Boron monohydride) 1Σ C∞v

19 07 18 15 43
InChI=1S/BH/h1H INChIKey=UWBOAQKPEXKXSU-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 2594
PM6 2802
composite G2 2512
G3 2512
G3B3 2337
G3MP2 2512
G4 2327
CBS-Q 2485
molecular mechanics DREIDING 2990

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-pCVTZ daug-cc-pVTZ
hartree fock HF 2935 2454 2454 2414 2512 2482 2512 2482 2476 2475 2483 2500 2493 2479 2486 2482 2485 2488 2479   2775
density functional LSDA 2552 2169 2169 2141 2219 2210 2239 2229 2230 2220   2245 2225 2239   2233 2240   2239    
BLYP 2504 2214 2214 2174 2250 2242 2274 2253 2256 2248   2280 2239 2276   2258 2282   2276    
B1B95 2616 2272 2272 2234 2327 2304 2328 2307 2307 2307   2347 2305 2335   2325 2339   2335    
B3LYP 2621 2296 2296 2256 2335 2324 2359 2331 2331 2327 2357 2355 2323 2352 2350 2333 2353 2354 2352    
B3LYPultrafine   2295     2335 2323 2356 2330       2351 2322 2346   2332 2351        
B3PW91 2623 2266 2266 2234 2317 2303 2331 2313 2313 2304   2330 2316 2324   2314 2325   2324    
mPW1PW91 2650 2286 2288 2252 2337 2322 2351 2329 2328 2321   2350 2334 2338   2330 2343   2338    
M06-2X 2744 2345 2333 2322 2433 2419 2440 2479 2474 2431 2416R 2485 2383 2465   2405 2467        
PBEPBE 2513 2180 2180 2147 2225 2216 2246 2226 2228 2220 2242 2247 2223 2240   2229 2244   2240    
PBEPBEultrafine   2181     2227 2217 2247 2227       2247 2226 2240   2232 2244        
PBE1PBE 2650 2276 2276 2241 2326 2326 2341 2319 2317 2311   2336 2321 2327   2319 2329        
HSEh1PBE 2648 2275 2275 2242 2327 2313 2342 2320 2318 2313   2338 2322 2329   2321 2331        
TPSSh   2303 2303 2270 2363 2349 2379 2353   2346   2371 2358 2362   2355 2365        
wB97X-D 2677 2308 2308 2275 2361 2344 2379 2353 2352 2346   2378 2350 2365 2367 2354 2368 2371      
B97D3   2171     2230   2249   2230   2482 2250   2243     2247       2250R
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-pCVTZ daug-cc-pVTZ
Moller Plesset perturbation MP2 2773 2345 2345 2301 2452 2459 2488 2415 2421 2453   2461 2422 2431 2437 2405 2430 2436 2428    
MP2=FULL 2773 2344 2344 2300 2451 2463 2493 2417 2420 2463   2463 2430 2457 2452 2415 2470 2456      
MP3         2404   2438         2429 2385 2391              
MP3=FULL   2283 2283 2236 2407 2438 2465 2369 2387 2437   2434 2389 2422   2369 2436        
MP4   2244     2368     2328 2358     2403 2357 2366   2334 2364   2364    
MP4=FULL   2244     2371       2359       2362 2393   2341 2408        
B2PLYP 2698 2331 2331 2290 2394 2389 2419 2376 2376 2385   2402 2373 2392   2371 2394        
B2PLYP=FULL 2698 2331 2331 2290 2394 2390 2418 2377 2375 2389   2407 2375 2398   2373 2404        
B2PLYP=FULLultrafine 2697 2331 2331 2289 2394R 2389 2414 2376 2374 2389   2406 2374R 2401R   2373 2402        
Configuration interaction CID   2258 2258 2213 2381     2342           2381         2381    
CISD     2241 2197 2366     2328           2373         2373    
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-pCVTZ daug-cc-pVTZ
Quadratic configuration interaction QCISD   2219 2219 2174 2349 2393 2411 2310 2348 2394   2390 2348 2359   2328 2357   2360    
QCISD(T)         2344 2389 2410 2303       2384 2341 2350   2319 2348   2350    
QCISD(T)=FULL         2347   2416           2346 2381 2376 2327 2396 2380      
QCISD(TQ)         2345   2411           2341 2349 2357 2318 2347 2356      
QCISD(TQ)=FULL         2349   2417           2345 2380 2376 2326 2394 2379      
Coupled Cluster CCD   2239 2239 2193 2367 2408 2426 2326 2363 2409   2403 2362 2369   2339 2368   2371    
CCSD         2352 2396 2415 2313   2396   2392 2351 2361 2368 2330 2359 2367 2361 2359  
CCSD=FULL         2355         2407   2394 2355 2390 2388 2337 2404 2392   2367  
CCSD(T)   2218     2346 2395 2411 2304 2343   2347 2385 2342 2351 2359 2320 2349 2358 2351    
CCSD(T)=FULL         2349             2388 2347 2382 2378 2328 2397 2381      
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-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 2411 2515 2415 2527 2405 2404     2778
density functional B1B95 2224 2304              
B3LYP 2218 2303 2219 2319 2221 2218     2616
PBEPBE                 2562
wB97X-D 2248 2331 2261 2348 2259 2257      
Moller Plesset perturbation MP2 2268 2422 2266 2441 2263 2262     2721
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.
Browse
PreviousNext