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Calculated Frequencies for H2 (Hydrogen diatomic) 1Σg D∞h

19 07 18 15 43
InChI=1S/H2/h1H INChIKey=UFHFLCQGNIYNRP-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 4343
composite G2 4646
G3 4646
G3B3 4454
G3MP2 4646
G4 4470
CBS-Q 4649
molecular mechanics DREIDING 4047

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 Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
hartree fock HF 5481 4657 4657 4646 4646 4635 4635 4579 4594 4634 4589 4586 4599 4584 4587 4582 4559 4586 4582 4587 4533 4552 4587
density functional LSDA 4997 4251 4251 4228 4228 4249 4249 4171 4206 4249 4207 4203 4209 4179 4205 4201 4166 4203 4201 4205   4165 4203
BLYP 4988 4396 4396 4373 4378 4392 4392 4318 4345 4392 4354 4352 4354 4279 4347 4348 4270 4350 4347 4347   4271 4351
B1B95 5115 4474 4474 4459 4459 4470 4470 4427 4427 4470 4440 4437 4442 4382 4438 4434 4369 4437 4433 4438   4383 4437
B3LYP 5108 4471 4471 4453 4453 4466 4466 4394 4419 4470 4421 4420 4422 4368 4420 4416 4360 4419 4420 4420 4318 4361 4420
B3LYPultrafine 5108 4472 4472 4454 4453 4466 4466 4395 4421 4466 4423 4420 4424 4370 4421 4416 4360 4419 4416     4361 4420
B3PW91 5114 4454 4454 4447 4447 4456 4456 4384 4415 4461 4416 4413 4420 4384 4412 4410 4370 4413 4410 4412   4372 4413
mPW1PW91 5147 4477 4477 4471 4471 4478 4478 4401 4433 4482 4432 4430 4438 4406 4429 4426 4392 4429 4425 4429   4392 4429
M06-2X 5144 4547 4548 4522 4523 4553 4553 4451 4474 4553 4472R 4465 4473 4494 4466 4488 4472 4465 4485     4471 4465
PBEPBE 4999 4369 4372 4352 4352 4369 4369 4285 4319 4369 4319 4315 4321 4278 4317 4312 4265 4314 4312 4317 4224 4265 4315
PBEPBEultrafine 4997 4371 4371 4352 4352 4374 4374 4285 4319 4374 4318 4315 4321 4276 4317 4312 4265 4314 4312     4265 4315
PBE1PBE 5145 4461 4461 4452 4449 4461 4461 4384 4415 4461 4412 4409 4418 4385 4411 4407 4372 4409 4406     4372 4410
HSEh1PBE 5142 4460 4461 4451 4451 4460 4460 4385 4416 4460 4414 4411 4419 4384 4413 4408 4371 4411 4408     4371 4411
TPSSh   4489 4489 4491 4491 4498 4498 4413   4498     4454 4437 4452   4422 4450       4421 4451
wB97X-D     4479   4461   4466   4437       4440 4466 4436     4434       4391 4434
B97D3   4403     4395   4411   4368   4370   4370   4368     4366       4306 4366R
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 Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Moller Plesset perturbation MP2 5245 4552 4552 4534 4533 4609 4609 4456 4533 4609 4528 4521 4544 4501 4526 4519 4464 4518 4514 4526 4395 4457 4516
MP2=FULL 5245 4552 4552 4533 4534 4609 4609 4456 4533 4611 4528 4521 4544 4501 4526 4519 4460 4517 4514   4395 4457 4516
MP3 5110 4478 4478 4460 4459 4573 4573 4370 4489 4573 4477 4471 4500 4447 4476 4468 4409 4465 4465     4407 4466
MP3=FULL         4459   4574           4500 4447 4476             4407 4466
MP4 5044 4429 4429 4412 4413 4541 4541 4315 4456 4541 4443 4436 4466 4417 4442 4435 4377 4433 4431     4374 4433
MP4=FULL 5044 4429 4429 4412 4412 4541 4541 4316 4456 4541 4443 4436   4417 4442 4435 4377 4433 4431     4374 4433
B2PLYP 5182 4515 4515 4497 4495 4527 4527 4430 4471 4527 4466 4464 4476 4426 4467 4462 4407 4464 4461     4407 4465
B2PLYP=FULL 5182 4515 4515 4497 4498 4527 4528 4430 4471 4527     4476 4426 4467   4407 4464       4407 4465
B2PLYP=FULLultrafine 5182 4515 4515 4497 4497R 4527 4527 4430 4471 4527     4476 4426R 4467R   4407 4464       4405 4465
Configuration interaction CID 5002 4399 4399 4385 4381 4519 4519 4278 4436 4519 4424 4418   4398 4423 4416 4362 4414 4413 4422   4360 4414
CISD 5002   4387 4372 4367   4504 4268 4422 4504 4412 4406   4383 4411 4405 4349 4403 4401 4409   4347 4403
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 Sadlej_pVTZ daug-cc-pVDZ daug-cc-pVTZ
Quadratic configuration interaction QCISD 5002 4382 4387 4372 4367 4504 4504 4268 4422 4504 4412 4406 4432 4383 4409 4405 4349 4403 4401 4409   4347 4403
QCISD(T) 5001 4383 4383 4368 4368 4505 4505 4268 4421 4505 4411 4405 4431 4382 4410 4404 4344 4402 4401 4410   4341 4402
QCISD(T)=FULL         4368   4505             4382 4410 4404 4344 4402 4401     4341 4402
QCISD(TQ)                     dnf                        
Coupled Cluster CCD 5002 4399 4399 4385 4381 4519 4520 4278 4436 4519 4424 4418 4446 4399 4422 4416 4360 4413 4413 4422   4360 4414
CCSD   4387 4387 4372 4368 4504 4504 4268 4422 4504 4412 4406 4432 4383 4411 4405 4349 4403 4401 4410   4347 4403
CCSD=FULL dnf 4387 4387 4372 4372 4504 4504 4268 4422 4504 4412 4406 4432 4383 4411 4405 4349 4403 4401     4347 4403
CCSD(T)   4383 4383 4368 4368 4505 4505 4268   4505 4411 4405 4431 4382 4411 4404 4344 4402 4401 4410   4341 4402
CCSD(T)=FULL   4383 4383 4368 4368 4505 4505 4268 4421 4505 4411 4405 4431 4382 4411 4404 4344 4402 4401     4341 4402
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 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 4648 4648 4579 4579 4648 4648     4588
density functional LSDA 4236 4236 4171 4171 4236 4236      
BLYP 4385 4385 4318 4318 4385 4385      
B1B95 4458 4458 4413 4413 4474 4474      
B3LYP 4457 4457 4394 4394 4457 4457     4421
B3LYPultrafine 4458 4458 4395 4395 4458 4458      
B3PW91 4447 4447 4386 4386 4447 4447      
mPW1PW91 4470 4470 4404 4404 4470 4470      
M06-2X 4523 4523 4451 4451 4523 4523      
PBEPBE 4353 4353 4285 4285 4353 4353     4317
PBEPBEultrafine 4353 4353 4285 4285 4353 4353      
PBE1PBE 4451 4451 4384 4384 4451 4451      
HSEh1PBE 4450 4450 4385 4385 4450 4450      
Moller Plesset perturbation MP2 4535 4535 4458 4458 4535 4535     4526
MP2=FULL 4535 4535 4456 4456 4535 4535      
MP3 4459 4459 4370 4370 4459 4459      
MP4 4409 4409 4316 4316 4409 4409      
MP4=FULL 4409 4409 4316 4316 4409 4409      
B2PLYP 4504 4504 4430 4430 4504 4504      
Configuration interaction CID 4379 4379 4278 4278 4379 4379      
CISD 4367 4367 4268 4268 4367 4367      
Quadratic configuration interaction QCISD 4367 4367 4268 4268 4367 4367      
QCISD(T) 4362 4362 4268 4268 4362 4362      
Coupled Cluster CCD 4379 4379 4278 4278 4379 4379      
CCSD 4367 4367 4268 4268 4367 4367      
CCSD=FULL 4367 4367 4268 4268 4367 4367      
CCSD(T) 4362 4362 4268 4268 4362 4362      
CCSD(T)=FULL 4362 4362 4268 4268 4362 4362      
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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