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Bad vibrational frequency predictions

19 02 11 15 45

Calculated frequencies that differ from experiment by more than 400 cm-1 or have a ratio with experiment outside of 0.7 to 1.2 are listed

Calculated vibrational frequencies ("theory" in table) are calculated at G3MP2
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
H2CO+ formaldehyde cation 1 A1 2580 3192 612 0.808
H2CO+ formaldehyde cation 5 B2 2718 3342 624 0.813
HCOOH Formic acid 1 A' 3570 4042 472 0.883
C2H2+ acetylene cation 4 Πg 572 865 293 0.661
CH3CHO Acetaldehyde 3 A' 2716 3151 435 0.862
C4H5N Pyrrole 1 A1 3531 968 -2563 3.648
C4H5N Pyrrole 2 A1 3149 1111 -2038 2.834
C4H5N Pyrrole 3 A1 3128 1162 -1966 2.692
C4H5N Pyrrole 6 A1 1148 1648 500 0.697
C4H5N Pyrrole 7 A1 1075 3426 2352 0.314
C4H5N Pyrrole 8 A1 1017 3451 2434 0.295
C4H5N Pyrrole 9 A1 882 3925 3043 0.225
C4H5N Pyrrole 10 A2 864 680 -184 1.271
C4H5N Pyrrole 12 A2 614 1001 387 0.613
C4H5N Pyrrole 13 B1 827 486 -341 1.701
C4H5N Pyrrole 16 B1 475 968 493 0.490
C4H5N Pyrrole 17 B2 3143 946 -2198 3.324
C4H5N Pyrrole 18 B2 3119 1167 -1952 2.673
C4H5N Pyrrole 19 B2 1519 1253 -265 1.212
C4H5N Pyrrole 22 B2 1134 1744 610 0.650
C4H5N Pyrrole 23 B2 1049 3413 2364 0.307
C4H5N Pyrrole 24 B2 866 3445 2580 0.251
N2H4 Hydrazine 1 A 3398 3819 421 0.890
N2H4 Hydrazine 8 B 3350 3826 476 0.876
C2N2 Cyanogen 1 Σg 2330 2738 408 0.851
HCNO fulminic acid 5 torsion Π 224 620 395 0.362
LiOH lithium hydroxide 1 Σ 3688 4251 563 0.867
H2 Hydrogen diatomic 1 Σg 4161 4646 485 0.896
CH2NH Methanimine 1 A' 3263 3714 452 0.878
C2H Ethynyl radical 3 torsion Π 372 556 185 0.668
CH2 Methylene 1 A1 2806 3326 520 0.844
CH2OH Hydroxymethyl radical 1 A 3650 4123 473 0.885
CH2OH Hydroxymethyl radical 8 torsion A 482 856 374 0.563
CH2OH Hydroxymethyl radical 9 torsion A 234 412 178 0.568
HCO Formyl radical 1 A' 2434 2923 489 0.833
C2H3 vinyl 2 A' 2953 3375 422 0.875
HO2 Hydroperoxy radical 1 A' 3436 4014 578 0.856
OH Hydroxyl radical 1 Σ 3570 3996 427 0.893
HNO3 Nitric acid 1 A' 3550 4025 475 0.882
H2O2 Hydrogen peroxide 1 A 3599 4092 493 0.880
H2O2 Hydrogen peroxide 5 B 3608 4094 486 0.881
N2 Nitrogen diatomic 1 Σg 2330 2758 428 0.845
H2O Water 1 A1 3657 4071 414 0.898
H2O Water 3 B2 3756 4189 433 0.897
H2O+ water cation 3 B2 3259 3659 400 0.891
O2 Oxygen diatomic 1 Σg 1556 1998 442 0.779
NH2OH hydroxylamine 1 A' 3650 4120 470 0.886
NH2OH hydroxylamine 2 A' 3294 3716 422 0.886
NH2OH hydroxylamine 7 A" 3359 3808 450 0.882
N2O Nitrous oxide 1 Σ 2224 2633 409 0.845
O3 Ozone 1 A1 1110 1538 428 0.722
O3 Ozone 3 B2 1042 1454 412 0.717
NO+ nitric oxide cation 1 Σ 2344 2854 510 0.821
N2O4 Dinitrogen tetroxide 3 Ag 265 461 196 0.575
N2O4 Dinitrogen tetroxide 4 torsion Au 82 65 -17 1.259
NS Mononitrogen monosulfide 1 Σ 1204 894 -310 1.347
C4 Carbon tetramer 4 Πg 323 475 152 0.680
N3 azide radical 3 Πu 457 679 222 0.673
S3 Sulfur trimer 2 A1 281 670 389 0.419
HCF Fluoromethylene 1 A' 2643 3061 418 0.864
NH2 Amino radical 3 B2 3301 3709 408 0.890
NH Imidogen 1 Σ 3126 3528 402 0.886
HOF Hypofluorous acid 1 A' 3578 4068 490 0.880
HNO Nitrosyl hydride 1 A' 2684 3349 665 0.801
HNO Nitrosyl hydride 2 A' 1565 1970 405 0.795
N2H2 (E)-diazene 1 Ag 3058 3572 514 0.856
N2H2 (E)-diazene 5 Bu 3120 3607 487 0.865
ClOO chloroperoxy radical 1 A' 1443 1191 -252 1.212
ClOO chloroperoxy radical 2 A' 414 714 301 0.579
ClOO chloroperoxy radical 3 A' 201 453 252 0.444
H2OH2O water dimer 1 A' 3735 4162 427 0.897
H2OH2O water dimer 2 A' 3660 4066 406 0.900
H2OH2O water dimer 3 A' 3601 4029 428 0.894
H2OH2O water dimer 9 A" 3745 4179 434 0.896