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Calculated Frequencies for N2 (Nitrogen diatomic) 1Σg D∞h

19 07 18 15 43
InChI=1S/N2/c1-2 INChIKey=IJGRMHOSHXDMSA-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 2743R
PM3 2640R
PM6 2418
composite G3MP2 2758
molecular mechanics DREIDING 1881

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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 2670R 2613R 2613R 2662R 2758R 2758R 2753R 2740R 2740R 2732R 2726R 2727 2754R 2758R 2732R 2730R 2736R 2727R 2729R 2732 2754 2730 2730 2724 2735R 2726R
ROHF                                             2730      
density functional LSDA 2162 2234 2234 2302 2408 2408 2409 2405 2405 2380 2408 2408 2419 2405 2406 2404 2399 2405 2405 2406 2406 2403 2404   2398 2404
BLYP 2081R 2158R 2158R 2226R 2336R 2336R 2334R 2329R 2329R 2310R 2332R 2332 2343R 2331R 2335R 2333 2325R 2333R 2333 2336 2334 2330 2332   2323R 2333R
B1B95 2296R 2328R 2328R 2397R 2502R 2502R 2501R 2491R 2491R 2476R 2485R 2486 2505R 2500R 2489R 2488 2489R 2486R 2488 2490 2500 2485 2488   2488R 2486R
B3LYP 2233R 2291R 2291R 2352R 2457R 2457R 2454R 2447R 2447R 2431R 2446R 2446 2461R 2454R 2450R 2447R 2444R 2447R 2448R 2450 2454 2446 2448 2419 2443R 2447R
B3LYPultrafine 2232 2291R 2291 2352 2457R 2457R 2454R 2447R 2447 2431R 2446R 2446 2461R 2454R 2450R 2447 2444R 2447R 2448   dnf dnf dnf   2443R 2447R
B3PW91 2257R 2294 2294 2366 2471 2471 2470 2461 2461R 2445R 2457R 2457 2474R 2468 2461 2458 2457R 2458R 2458 2461 2468 2456 2458   2456R 2458R
mPW1PW91 2292R 2322R 2322R 2393R 2497R 2497R 2496R 2486R 2486R 2471R 2480R 2481 2499R 2495R 2485R 2482 2483R 2482R 2482 2485 2495 2481 2482   2481R 2482R
M06-2X 2380R 2353R 2353R 2440R 2544R 2544R 2542R 2529R 2529R 2515R 2521R 2515 2543R 2541R 2525R 2513 2528R 2523R 2513   2540 2523 2524   2527R 2523R
PBEPBE 2125R 2168R 2168R 2250R 2359R 2359R 2359R 2352R 2352R 2335R 2350R 2351 2363R 2356R 2352R 2350 2348R 2350R 2350 2353 2358 2346 2349 2327 2347R 2350R
PBEPBEultrafine 2125 2168R 2168 2250 2359R 2359R 2359R 2352R 2352 2335R 2350R 2350 2363R 2356R 2352R 2349 2348R 2350R 2350   dnf dnf dnf   2347R 2350R
PBE1PBE 2299R 2318R 2318R 2392R 2496R 2496R 2495R 2485R 2485R 2470R 2478R 2479 2497R 2494R 2482R 2479 2482R 2479R 2480   2494 2477 2480   2481R 2479R
HSEh1PBE 2295R 2322R 2322R 2392R 2496R 2496R 2494R 2485R 2485R 2470R 2479R 2479 2497R 2494R 2483R 2479 2482R 2480R 2480   2494 2478 2480   2480R 2479R
TPSSh 2218R 2237R 2237R 2320R 2429R 2429R 2428R 2420R 2420R 2407R 2415R   2432R 2426R 2422R 2417R 2415R 2419R 2417R   2427 2417 2418   2414R 2419R
wB97X-D 2297R 2338R 2338R 2398R 2502R 2502R 2501R 2491R 2491R 2477R 2486R   2507R 2497R 2493R 2490R 2486R 2490R 2490R   2497 2489 2492   2485R 2490R
B97D3 2138R 2184R 2184R 2263R 2376R 2376R 2375R 2366R 2366R 2354R 2364R   2379R 2372R 2369R 2366R 2364R 2367R 2366R   2374 2364 2366   2362R 2366R
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 1669R 1847R 1847R 1959R 2175R 2175R 2173R 2180R 2180R 2180R 2194R 2195 2193R 2173R 2195R 2205R 2157R 2188R 2202R 2196 2172 2197 2205 2124 2156R 2187R
MP2=FULL 1669R 1848R 1848R 1959R 2180R 2180R 2178R 2185R 2185R 2188R 2208R 2208 2196R 2176R 2218R 2220R 2162R 2220R 2217R 2218 2176 2208 2218 2129 2161R 2218R
ROMP2                                             2205      
MP3 2373 2391 2391 2476 2533 2533 2534 2533 2533 2515 2526 2526 2551 2529 2532 2540 2509 2526 2539   2530 2533 2541   2508 2525
MP3=FULL   2392 2392 2476 2537 2537 2538 2538 2538 2520     2553 2532 2549   2512 2552     2532 2540 2550   2512 2550
MP4 2113 1925 1925 2006 2197 2197 2188 2186 2184 2200 2189 2189 2192 2198 2191 2199 2174 2183 2197   2193 2191 2198   2174 2183
MP4=FULL 2114 1925 1925 2007 2202 2202 2194 2191 2191 2208 2201 2201 2195 2202 2215 2212 2179 2219 2211   2197 2198 2206   2179 2216
B2PLYP 2053R 2134R 2134R 2208R 2348R 2348R 2345R 2341R 2341R 2331R 2342R 2343 2355R 2345R 2346R 2347 2332R 2341R 2346   2345 2344 2347   2331R 2341R
B2PLYP=FULL 2054R 2134R 2134R 2208R 2349R 2349R 2346R 2342R 2342R 2333R 2346R   2355R 2346R 2352R   2333R 2350R     2346 2346 2350   2332R 2349R
B2PLYP=FULLultrafine 2054R 2134R 2134R 2208R 2349R 2349R 2346R 2342R 2342R 2333R 2346R   2355R 2346R 2352R   2333R 2350R     dnf dnf dnf   2332R 2349R
Configuration interaction CID 2279 2322 2322 2395 2518 2518 2516 2516 2516 2514 2523 2523 2532 2515 2528 2539 2498 2523 2537   2514 2529 2539   2498 2522
CISD 2278 2300 2300 2376 2499   2498 2496 2496 2496 2505 2505 2512 2496 2509 2520 2481 2505 2519   2495 2510 2521   2481 2505
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 2905 1544 2398 2527 1713 2396 2255 1650 2395 2427 2383 2383 2409 2257 2141 2371 2513 2385 2371 2409 2393 2410 2421   2377 2404
QCISD(T) 2145 2130 2130 2221 2335 2335 2333 2333 2333 2331 2336 2336 2347 2332 2339 2350 2313 2333 2348   2332 2340 2350   2312 2333
QCISD(T)=FULL         2339   2337             2335 2360 2362 2317 2364 2361   2335 2348 2359   2317 2361
QCISD(TQ) 2097 2144 2144 2230 2344 2344 2342 2346 2346 2339 2349 2349 2361 2341 2354 2365 2321 2348 2363              
Coupled Cluster CCD 2906 2406 2406 2536 1726 2536 2532 1665 2441 2438 2394 2394 2419 2431 2401 2382 2522 2396 2381   2431 2449 2459   2413 2441
CCSD 2905 2403 2403 2532 1721 2531 2527 1658 2436 2433 2389 2389 2415 2522 2395 2376 2518 2391 2376   2408 2425 2436   2392 2418
CCSD=FULL 2905 2402 2402 2532 2530 2530 2526 2436 2436 2424 2385 2385 2412 2521 2388 2370 2517 2386 2369   2412 2434 2447   2396 2447
CCSD(T) 2146 2138 2138 2226 2341 2341 2339 2340 2340 2337 2343 2343 2354 2339 2346 2357 2319 2340 2355 2346 2338 2347 2358   2318 2339
CCSD(T)=FULL 2146 2138 2138 2226 2345 2345 2343 2345 2345 2343 2353 2353 2356 2342 2366 2369 2322 2369 2367 2366 2341 2355 2366   2322 2369
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) 6-311+G(3df,2pd) TZVP cc-pVDZ cc-pVTZ cc-pVQZ aug-cc-pVDZ aug-cc-pVTZ aug-cc-pVQZ cc-pV(T+d)Z cc-pCVDZ cc-pCVTZ cc-pCVQZ Sadlej_pVTZ 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 2589 2767R 2534R 2686R 2590R 2590R     2735R
density functional LSDA 2174 2353 2151 2297 2219 2219      
BLYP 2136 2322 2110 2262 2137 2136     2337R
B1B95 2307 2479 2288 2431 2322 2321     2493R
B3LYP 2262R 2445R 2228R 2378R 2268R 2266R     2453R
B3LYPultrafine 2262 2445 2228 2378 2268 2266     2453R
B3PW91 2286 2465 2252 2399 2291 2290     2463R
mPW1PW91 2316 2494 2280 2426 2319 2318     2487R
M06-2X 2380 2547 2346 2488 2359 2358     2529R
PBEPBE 2171 2349 2144 2289 2170 2169     2354R
PBEPBEultrafine 2171 2350 2144 2290 2171 2170     2354R
PBE1PBE 2315 2492 2279 2425 2318 2317     2484R
HSEh1PBE 2311 2488 2275 2421 2317 2316     2485R
TPSSh                 2423R
wB97X-D 2326R 2497R 2287R 2431R 2327R 2326R     2496R
B97D3                 2371R
Moller Plesset perturbation MP2 1801R 2129R 1802R 2086R 1831R 1831R     2198R
MP2=FULL 1801 2129 1803 2086 1833 1834     2202R
MP3 2374 2513 2356 2452 2401 2403      
MP4 1900 2179 1853 2117 1896 1891      
MP4=FULL 1900 2179 1853 2117 1897 1893      
B2PLYP 2097 2326 2073 2268 2109 2108     2349R
B2PLYP=FULL                 2350R
B2PLYP=FULLultrafine                 2350R
Configuration interaction CID 2289 2501 2266 2440 2309 2309      
CISD 2270 2483 2248 2422 2290 2290      
Quadratic configuration interaction QCISD 2721 2768 2545 2485 2562 2560      
QCISD(T) 2111 2312 2090 2256 2131 2132      
QCISD(TQ) 2111 2314 2094 2261 2133 2134      
Coupled Cluster CCD 2729 2778 2554 2495 2571 2570      
CCSD 2725 2773 2550 2490 2567 2565      
CCSD=FULL 2725 2773 2550 2490 2566 2565      
CCSD(T) 2115 2317 2094 2261 2134 2135      
CCSD(T)=FULL 2115 2317 2094 2261 2135 2136      
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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