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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 CBS-Q
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
H2CO+ formaldehyde cation 1 A1 2580 3161 581 0.816
H2CO+ formaldehyde cation 5 B2 2718 3312 594 0.821
HCOOH Formic acid 1 A' 3570 4053 483 0.881
CH3OH Methyl alcohol 1 A' 3681 4125 444 0.892
CH3OH Methyl alcohol 12 torsion A" 200 355 155 0.563
C2Cl6 hexachloroethane 4 A1u 61 93 32 0.658
C2H2+ acetylene cation 4 Πg 572 855 283 0.669
CH3CHO Acetaldehyde 3 A' 2716 3123 407 0.870
CHONH2 formamide 1 A' 3564 3981 418 0.895
CHONH2 formamide 2 A' 3439 3848 409 0.894
CHONH2 formamide 12 torsion A" 289 168 -120 1.716
CH2NOH formaldoxime 1 A' 3650 4144 493 0.881
C2H5CN ethyl cyanide 15 A" 2849 3266 417 0.872
C3H6O 2-Propen-1-ol 1 A 3675 4121 446 0.892
C3H6O 2-Propen-1-ol 24 A 188 122 -66 1.540
CH2ClCHO chloroacetaldehyde 15 torsion A 27 58 31 0.465
CH2ClCHO chloroacetaldehyde 15 A" 59 167 108 0.354
C4H5N Pyrrole 1 A1 3531 3934 403 0.898
CHSNH2 thioformamide 1 A' 3481 3957 476 0.880
CHSNH2 thioformamide 2 A' 3320 3828 508 0.867
C3F6 hexafluoropropene 21 A" 60 42 -18 1.445
C2H2O4 Oxalic Acid 13 Bu 3472 4016 544 0.865
C3H4N2 1H-Imidazole 1 A' 3517 3931 414 0.895
CH2N4 1H-Tetrazole 1 A' 3447 3936 489 0.876
C2H2N4 sym-tetrazine 1 Ag 3010 3427 417 0.878
C2H2N4 sym-tetrazine 18 B3u 254 409 155 0.621
N2H4 Hydrazine 1 A 3398 3832 434 0.887
N2H4 Hydrazine 2 A 3329 3730 401 0.892
N2H4 Hydrazine 8 B 3350 3839 489 0.873
N2H4 Hydrazine 9 B 3314 3720 406 0.891
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1104 -287 1.259
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1387 497 0.641
C2N2 Cyanogen 1 Σg 2330 2750 420 0.847
C6H4 Benzyne 24 B2 472 295 -177 1.601
Cl2CS Thiophosgene 3 A1 220 321 101 0.685
HCNO fulminic acid 5 torsion Π 224 594 369 0.378
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 787 -2292 3.914
C6H6 Benzvalene 19 B1 761 1111 350 0.685
LiOH lithium hydroxide 1 Σ 3688 4273 586 0.863
H2 Hydrogen diatomic 1 Σg 4161 4649 488 0.895
CF3OH trifluoromethanol 1 A' 3675 4100 425 0.896
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 236 92 0.610
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 139 -32 1.233
CH2NH Methanimine 1 A' 3263 3721 459 0.877
C2H Ethynyl radical 3 torsion Π 372 539 167 0.690
CH3 Methyl radical 2 torsion A2" 606 268 -339 2.267
CH2 Methylene 1 A1 2806 3304 499 0.849
HOCO Hydrocarboxyl radical 1 A' 3316 3970 654 0.835
HOCO Hydrocarboxyl radical 1 A' 3636 4107 471 0.885
CH2OH Hydroxymethyl radical 1 A 3650 4130 480 0.884
CH2OH Hydroxymethyl radical 8 torsion A 482 861 379 0.560
CH2OH Hydroxymethyl radical 9 torsion A 234 425 191 0.550
HCO Formyl radical 1 A' 2434 2892 457 0.842
ClCO carbonyl monochloride 3 A' 335 186 -149 1.801
C2H3 vinyl 2 A' 2953 3359 406 0.879
HNCS Isothiocyanic acid 1 A' 3539 3983 445 0.888
HNCS Isothiocyanic acid 5 A' 469 370 -99 1.269
CH3SO2NH2 methanesulfonamide 1 A' 3245 3774 529 0.860
CH3SO2NH2 methanesulfonamide 15 A" 3320 3886 566 0.854
CCl3 Trichloromethyl radical 2 A1 251 360 109 0.698
HO2 Hydroperoxy radical 1 A' 3436 4024 588 0.854
OH Hydroxyl radical 1 Σ 3570 4010 441 0.890
OH+ hydoxyl cation 1 Σ 2956 3402 446 0.869
CHCl2 dichloromethyl radical 4 A' 190 322 132 0.590
CH2CHO Vinyloxy radical 10 A" 703 1015 312 0.693
CH2CH2OH 2-hydroxy ethyl radical 1 A' 3626 4110 484 0.882
CH2CH2OH 2-hydroxy ethyl radical 12 A" 2991 3407 416 0.878
CH2Cl chloromethyl radical 4 B1 402 -404 -806 -0.995
HCP+ Phosphaethyne cation 1 Σ 2986 3440 454 0.868
HNC+ hydrogen isocyanide cation 1 Σ 3365 3791 426 0.888
HClO4 perchloric acid 1 A' 3557 3978 421 0.894
BF3+ boron trifluoride cation 5 B2 1791 2209 418 0.811
NH3+ ammonia cation 1 A1' 3177 3590 413 0.885
HNO3 Nitric acid 1 A' 3550 4042 492 0.878
H2O2 Hydrogen peroxide 1 A 3599 4103 504 0.877
H2O2 Hydrogen peroxide 5 B 3608 4106 498 0.879
H2O Water 1 A1 3657 4086 429 0.895
H2O Water 3 B2 3756 4199 443 0.895
H2O+ water cation 1 A1 3213 3627 414 0.886
H2O+ water cation 3 B2 3259 3678 419 0.886
O2 Oxygen diatomic 1 Σg 1556 2011 455 0.774
O2+ diatomic oxygen cation 1 Σg 1873 2550 677 0.735
FOOF Perfluoroperoxide 2 A 630 1099 469 0.573
FOOF Perfluoroperoxide 3 A 360 568 208 0.634
FOOF Perfluoroperoxide 5 B 614 1095 481 0.561
FOOF Perfluoroperoxide 6 B 466 724 258 0.643
NF3 Nitrogen trifluoride 1 A1 1032 771 -261 1.338
NF3 Nitrogen trifluoride 2 A1 647 1242 595 0.521
NF3 Nitrogen trifluoride 3 E 907 595 -312 1.523
NF3 Nitrogen trifluoride 4 E 492 1219 727 0.403
BeBr2 Beryllium bromide 3 Πu 207 334 127 0.620
HOCl hypochlorous acid 1 A' 3609 4090 481 0.882
NH2OH hydroxylamine 1 A' 3650 4132 482 0.883
NH2OH hydroxylamine 2 A' 3294 3729 434 0.883
NH2OH hydroxylamine 7 A" 3359 3818 459 0.880
N2O Nitrous oxide 1 Σ 2224 2631 407 0.845
O3 Ozone 1 A1 1110 1543 433 0.719
NO+ nitric oxide cation 1 Σ 2344 2890 546 0.811
NHF2 difluoramine 1 A' 3193 3748 555 0.852
NH2Cl chloramine 1 A' 3298 3747 449 0.880
NH2Cl chloramine 5 A" 3380 3853 473 0.877
AsSe Arsenic monoselenide 1 Σ 280 460 180 0.609
NS Mononitrogen monosulfide 1 Σ 1204 894 -311 1.348
VO Vanadium monoxide 1 Σ 1002 596 -406 1.682
C3 carbon trimer 3 Πu 63 137 73 0.464
SiP Silicon monophosphide 1 Σ 611 468 -143 1.305
ClOOCl Dichlorine dioxide 2 A 560 819 259 0.684
N3 azide radical 3 Πu 457 667 210 0.685
S3 Sulfur trimer 2 A1 281 670 389 0.419
BH3CO Borane carbonyl 4 A1 691 547 -144 1.262
Be(OH)2 Beryllium hydroxide 1 A 3806 4220 415 0.902
HCF Fluoromethylene 1 A' 2643 3047 404 0.867
TiO2 Titanium dioxide 1 A1 959 345 -614 2.781
HOBr Hypobromous acid 1 A' 3615 4103 488 0.881
NH2 Amino radical 3 B2 3301 3717 416 0.888
BH3NH3 borane ammonia 7 E 3418 3826 408 0.893
NH Imidogen 1 Σ 3126 3536 410 0.884
HOClO Chlorous acid 1 A 3557 4032 476 0.882
H3O+ hydronium cation 2 A1 954 692 -263 1.380
HOF Hypofluorous acid 1 A' 3578 4080 503 0.877
HNO Nitrosyl hydride 1 A' 2684 3333 649 0.805
HNO Nitrosyl hydride 2 A' 1565 1979 414 0.791
AlO Aluminum monoxide 1 Σ 965 804 -161 1.201
Br3- tribromide anion 2 Σu 214 108 -106 1.988
BH2NH2 Boranamine 9 B2 3534 3934 400 0.898
HDO Water-d1 1 A' 3707 4200 493 0.883
HDO Water-d1 2 A' 2727 4087 1360 0.667
HDO Water-d1 3 A' 1402 1835 433 0.764
HBNH Boranimine 1 Σ 3711 4133 422 0.898
N2H2 (E)-diazene 1 Ag 3058 3580 522 0.854
N2H2 (E)-diazene 5 Bu 3120 3616 495 0.863
C5H6N+ Pyridinium 1 A1 3382 3818 436 0.886
C5H6N+ Pyridinium 3 A1 2929 3414 485 0.858
C5H6N+ Pyridinium 21 B2 2965 3428 462 0.865
B4H10 Tetraborane(10) 11 A1 785 529 -256 1.484
B4H10 Tetraborane(10) 12 A1 559 226 -333 2.475
B4H10 Tetraborane(10) 19 A2 662 420 -242 1.575
Cl3- trichloride anion 2 Σu 327 48 -279 6.839
BH3PH3 borane phosphine 5 A1 572 426 -146 1.342
AlCN Aluminum monocyanide 3 Π 132 210 78 0.627
B5H9 pentaborane9 13 B1 240 641 401 0.375
B5H9 pentaborane9 16 B2 1036 860 -176 1.204
B5H9 pentaborane9 18 B2 600 485 -115 1.237
HOCH hydroxycarbene 1 A' 3501 4062 562 0.862
OPCl Phosphorus oxychloride 2 A' 308 539 231 0.572
OPCl Phosphorus oxychloride 3 A' 492 348 -144 1.414
H3AlO3 Aluminum hydroxide 6 E' 3752 4221 468 0.889
H2OH2O water dimer 1 A' 3735 4171 436 0.895
H2OH2O water dimer 2 A' 3660 4085 425 0.896
H2OH2O water dimer 3 A' 3601 4036 435 0.892
H2OH2O water dimer 9 A" 3745 4194 449 0.893
H2OH2O water dimer 12 A" 88 130 42 0.674
F3- trifluoride anion 2 Σu 550 142 -408 3.862
H2POH Phosphinous acid 1 A' 3644 4137 494 0.881
H2POH Phosphinous acid 9 A" 375 292 -83 1.284
H2NN Isodiazene 1 A1 2862 3550 688 0.806
H2NN Isodiazene 5 B2 2805 3632 828 0.772
Mg2 Magnesium diatomic 1 Σg 48 374 326 0.128
CHFCl Chlorofluoromethyl radical 6 A 540 435 -105 1.240
HNB hydrogen nitrogen boron 1 Σ 3694 4118 425 0.897
NH2NN+ hydrazoic acid, protonated 1 A' 3170 3684 514 0.861
NH2NN+ hydrazoic acid, protonated 2 A' 2318 2744 426 0.845
NH2NN+ hydrazoic acid, protonated 7 A" 3280 3824 544 0.858
H2CNCN cyanamide, methylene 3 A' 2208 3283 1075 0.673
H2CNCN cyanamide, methylene 4 A' 1621 2598 977 0.624
H2CNCN cyanamide, methylene 5 A' 1456 1889 433 0.771
HCNH+ N-protonated HCN 1 Σ 3483 3894 411 0.894
H2COO Dioxymethyl radical 3 A' 1435 1936 501 0.741
H2COO Dioxymethyl radical 6 A' 908 462 -446 1.964
H2COO Dioxymethyl radical 8 A" 848 1303 455 0.651
NNS Nitrogen sulfide 1 Σ 2048 2610 562 0.785
NNS Nitrogen sulfide 2 Σ 752 579 -173 1.298
SNO Nitrogen oxide sulfide 3 A' 792 478 -314 1.657
ONNO NO dimer 1 A1 1868 529 -1339 3.529
ONNO NO dimer 2 A1 239 438 198 0.547
ONNO NO dimer 5 B2 1789 984 -805 1.818
HOSH hydrogen thioperoxide 1 A 3626 4099 473 0.885
ClONO chlorine nitrite 4 A' 406 748 342 0.543
BrOO Bromine dioxide 1 A' 1487 2012 525 0.739
NNOH+ Nitrous Oxide, O-protonated 1 A' 3331 3749 418 0.888
BrONO Bromine nitrite 3 A' 587 905 318 0.648
HSO3 Hydroxysulfonyl radical 1 A 3540 3992 453 0.887
HSO3 Hydroxysulfonyl radical 4 A 1097 912 -185 1.203
ONONO Nitrosyl nitrite 3 A1 395 576 181 0.686
ONONO Nitrosyl nitrite 9 B2 380 778 398 0.488
SiH5+ Silane, protonated 1 A' 3694 4378 684 0.844
NSO sulfinyl amidogen 2 A' 1010 744 -266 1.358