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: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 G2
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
CH3OH Methyl alcohol 1 A' 3681 4117 436 0.894
CH3OH Methyl alcohol 12 torsion A" 200 348 148 0.574
C2H2+ acetylene cation 4 Πg 572 865 293 0.661
CH3CHO Acetaldehyde 3 A' 2716 3150 434 0.862
CHONH2 formamide 1 A' 3564 3973 409 0.897
CHONH2 formamide 12 torsion A" 289 109 -179 2.643
CH2NOH formaldoxime 1 A' 3650 4128 477 0.884
C2H5CN ethyl cyanide 15 A" 2849 3277 428 0.869
CH2ClCHO chloroacetaldehyde 15 torsion A 27 47 20 0.573
C4H5N Pyrrole 1 A1 3531 968 -2563 3.649
C4H5N Pyrrole 2 A1 3149 1110 -2039 2.838
C4H5N Pyrrole 3 A1 3128 1161 -1967 2.695
C4H5N Pyrrole 6 A1 1148 1648 500 0.697
C4H5N Pyrrole 7 A1 1075 3429 2355 0.313
C4H5N Pyrrole 8 A1 1017 3454 2437 0.294
C4H5N Pyrrole 9 A1 882 3926 3044 0.225
C4H5N Pyrrole 10 A2 864 680 -185 1.272
C4H5N Pyrrole 12 A2 614 1000 386 0.614
C4H5N Pyrrole 13 B1 827 485 -342 1.706
C4H5N Pyrrole 16 B1 475 967 492 0.491
C4H5N Pyrrole 17 B2 3143 946 -2198 3.324
C4H5N Pyrrole 18 B2 3119 1166 -1952 2.674
C4H5N Pyrrole 19 B2 1519 1253 -266 1.212
C4H5N Pyrrole 22 B2 1134 1745 610 0.650
C4H5N Pyrrole 23 B2 1049 3417 2368 0.307
C4H5N Pyrrole 24 B2 866 3448 2583 0.251
CHSNH2 thioformamide 1 A' 3481 3948 467 0.882
CHSNH2 thioformamide 2 A' 3320 3817 497 0.870
C3F6 hexafluoropropene 21 A" 60 41 -19 1.478
C2H2N4 sym-tetrazine 1 Ag 3010 3447 437 0.873
C2H2N4 sym-tetrazine 18 B3u 254 409 155 0.621
C2N2 Cyanogen 1 Σg 2330 2738 408 0.851
C6H4 Benzyne 24 B2 472 316 -156 1.494
Cl2CS Thiophosgene 3 A1 220 324 104 0.679
C2H3NO3 Oxamic acid 1 A' 3340 4050 710 0.825
C2H3NO3 Oxamic acid 2 A' 3229 3976 747 0.812
C2H3NO3 Oxamic acid 3 A' 2600 3843 1243 0.677
C2H3NO3 Oxamic acid 21 A" 162 53 -109 3.063
HCNO fulminic acid 5 torsion Π 224 620 395 0.362
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 789 -2290 3.903
HCCBr bromoacetylene 4 Π 618 893 275 0.692
CaO Calcium monoxide 1 Σ 723 580 -143 1.246
LiOH lithium hydroxide 1 Σ 3688 4252 564 0.867
H2 Hydrogen diatomic 1 Σg 4161 4646 485 0.896
CH2NH Methanimine 1 A' 3263 3714 452 0.878
CH2 Methylene 1 A1 2806 3325 519 0.844
HOCO Hydrocarboxyl radical 1 A' 3316 3967 651 0.836
HOCO Hydrocarboxyl radical 1 A' 3636 4097 461 0.887
CH2OH Hydroxymethyl radical 1 A 3650 4124 474 0.885
CH2OH Hydroxymethyl radical 8 torsion A 482 860 378 0.560
CH2OH Hydroxymethyl radical 9 torsion A 234 413 179 0.566
HCO Formyl radical 1 A' 2434 2923 489 0.833
ClCO carbonyl monochloride 3 A' 335 194 -141 1.728
C2H Ethynyl radical 3 torsion Π 372 558 186 0.666
C2H3 vinyl 2 A' 2953 3373 420 0.876
HNCS Isothiocyanic acid 1 A' 3539 3993 455 0.886
HNCS Isothiocyanic acid 5 A' 469 338 -131 1.387
HO2 Hydroperoxy radical 1 A' 3436 4014 578 0.856
OH Hydroxyl radical 1 Σ 3570 3997 427 0.893
CHCl2 dichloromethyl radical 4 A' 190 325 135 0.585
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 238 94 0.605
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 136 -35 1.261
CF3OH trifluoromethanol 1 A' 3675 4091 416 0.898
CH2CH2OH 2-hydroxy ethyl radical 1 A' 3626 4101 476 0.884
CH2CH2OH 2-hydroxy ethyl radical 12 A" 2991 3422 431 0.874
CH2Cl chloromethyl radical 4 B1 402 -370 -772 -1.087
HCP+ Phosphaethyne cation 1 Σ 2986 3462 476 0.862
HCP+ Phosphaethyne cation 3 Π 718 593 -125 1.211
HNC+ hydrogen isocyanide cation 1 Σ 3365 3786 421 0.889
C6H6 Benzvalene 19 B1 761 1126 365 0.676
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1109 -282 1.254
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1393 503 0.639
N2H4 Hydrazine 1 A 3398 3820 422 0.890
N2H4 Hydrazine 8 B 3350 3827 477 0.875
CH2N4 1H-Tetrazole 1 A' 3447 3925 478 0.878
C3H4N2 1H-Imidazole 1 A' 3517 3921 404 0.897
C2H2O4 Oxalic Acid 13 Bu 3472 4004 532 0.867
CH2ClCHO chloroacetaldehyde 15 A" 59 160 101 0.369
C3H6O 2-Propen-1-ol 1 A 3675 4112 437 0.894
C3H6O 2-Propen-1-ol 24 A 188 122 -66 1.546
C2Cl6 hexachloroethane 3 A1g 170 243 73 0.698
C2Cl6 hexachloroethane 4 A1u 61 93 32 0.658
HCOOH Formic acid 1 A' 3570 4042 472 0.883
CH3SO2NH2 methanesulfonamide 1 A' 3245 3761 516 0.863
CH3SO2NH2 methanesulfonamide 15 A" 3320 3874 554 0.857
CH2CHO Vinyloxy radical 3 A' 2828 3249 421 0.870
CH2CHO Vinyloxy radical 10 A" 703 1019 316 0.690
HClO4 perchloric acid 1 A' 3557 3972 415 0.896
BF3+ boron trifluoride cation 5 B2 1791 2269 478 0.789
HNO3 Nitric acid 1 A' 3550 4025 475 0.882
H2O2 Hydrogen peroxide 1 A 3599 4090 491 0.880
H2O2 Hydrogen peroxide 5 B 3608 4092 484 0.882
H2O Water 1 A1 3657 4071 414 0.898
H2O Water 3 B2 3756 4189 433 0.897
O2 Oxygen diatomic 1 Σg 1556 1998 442 0.779
O2+ diatomic oxygen cation 1 Σg 1873 2500 627 0.749
FOOF Perfluoroperoxide 2 A 630 1144 514 0.551
FOOF Perfluoroperoxide 3 A 360 556 196 0.648
FOOF Perfluoroperoxide 5 B 614 1135 521 0.541
FOOF Perfluoroperoxide 6 B 466 709 243 0.657
NF3 Nitrogen trifluoride 1 A1 1032 756 -276 1.365
NF3 Nitrogen trifluoride 2 A1 647 1238 591 0.523
NF3 Nitrogen trifluoride 3 E 907 581 -326 1.562
NF3 Nitrogen trifluoride 4 E 492 1224 732 0.402
BeBr2 Beryllium bromide 3 Πu 207 360 153 0.575
HOCl hypochlorous acid 1 A' 3609 4078 469 0.885
NH2OH hydroxylamine 1 A' 3650 4119 470 0.886
NH2OH hydroxylamine 2 A' 3294 3716 422 0.887
NH2OH hydroxylamine 7 A" 3359 3808 449 0.882
H2CN Dihydrogen cyanide radical 1 A1 2820 3236 416 0.871
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
NHF2 difluoramine 1 A' 3193 3747 554 0.852
NH2Cl chloramine 1 A' 3298 3733 435 0.883
NH2Cl chloramine 5 A" 3380 3840 460 0.880
C3O Tricarbon monoxide 5 Π 109 160 51 0.683
AsSe Arsenic monoselenide 1 Σ 280 461 181 0.607
NS Mononitrogen monosulfide 1 Σ 1204 894 -310 1.347
VO Vanadium monoxide 1 Σ 1002 597 -404 1.677
C3 carbon trimer 3 Πu 63 153 89 0.415
SiP Silicon monophosphide 1 Σ 611 468 -143 1.305
ClOOCl Dichlorine dioxide 1 A 750 1079 329 0.695
ClOOCl Dichlorine dioxide 2 A 560 831 271 0.674
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
HOBr Hypobromous acid 1 A' 3615 4091 476 0.884
NH2 Amino radical 3 B2 3301 3709 408 0.890
NH Imidogen 1 Σ 3126 3528 402 0.886
HOClO Chlorous acid 1 A 3557 4022 466 0.884
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
Br3- tribromide anion 2 Σu 214 142 -72 1.504
HDO Water-d1 1 A' 3707 4188 481 0.885
HDO Water-d1 2 A' 2727 4069 1342 0.670
HDO Water-d1 3 A' 1402 1826 424 0.768
HBNH Boranimine 1 Σ 3711 4133 422 0.898
N2H2 (E)-diazene 1 Ag 3058 3572 514 0.856
N2H2 (E)-diazene 5 Bu 3120 3607 486 0.865
C5H6N+ Pyridinium 1 A1 3382 3806 424 0.888
C5H6N+ Pyridinium 3 A1 2929 3429 499 0.854
C5H6N+ Pyridinium 21 B2 2965 3443 477 0.861
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
B4H10 Tetraborane(10) 11 A1 785 537 -248 1.463
B4H10 Tetraborane(10) 12 A1 559 232 -327 2.405
B4H10 Tetraborane(10) 19 A2 662 433 -229 1.530
Cl3- trichloride anion 2 Σu 327 48 -279 6.839
BH3PH3 borane phosphine 5 A1 572 423 -149 1.351
AlCN Aluminum monocyanide 3 Π 132 213 81 0.620
B5H9 pentaborane9 13 B1 240 653 413 0.368
B5H9 pentaborane9 18 B2 600 491 -109 1.223
HOCH hydroxycarbene 1 A' 3501 4048 548 0.865
OPCl Phosphorus oxychloride 2 A' 308 538 230 0.572
OPCl Phosphorus oxychloride 3 A' 492 347 -145 1.418
H3AlO3 Aluminum hydroxide 6 E' 3752 4176 424 0.898
F3- trifluoride anion 2 Σu 550 -297 -847 -1.852
H2POH Phosphinous acid 1 A' 3644 4128 484 0.883
H2POH Phosphinous acid 9 A" 375 297 -78 1.263
H2NN Isodiazene 1 A1 2862 3538 676 0.809
H2NN Isodiazene 5 B2 2805 3624 819 0.774
Mg2 Magnesium diatomic 1 Σg 48 374 326 0.128
CHFCl Chlorofluoromethyl radical 6 A 540 434 -106 1.244
HNB hydrogen nitrogen boron 1 Σ 3694 4115 421 0.898
NH2NN+ hydrazoic acid, protonated 1 A' 3170 3671 501 0.864
NH2NN+ hydrazoic acid, protonated 2 A' 2318 2743 425 0.845
NH2NN+ hydrazoic acid, protonated 7 A" 3280 3809 529 0.861
H2CNCN cyanamide, methylene 3 A' 2208 3303 1095 0.668
H2CNCN cyanamide, methylene 4 A' 1621 2594 973 0.625
H2CNCN cyanamide, methylene 5 A' 1456 1897 441 0.768
HCNH+ N-protonated HCN 1 Σ 3483 3892 409 0.895
H2COO Dioxymethyl radical 3 A' 1435 1936 501 0.741
H2COO Dioxymethyl radical 6 A' 908 524 -384 1.731
H2COO Dioxymethyl radical 8 A" 848 1307 459 0.649
NNS Nitrogen sulfide 1 Σ 2048 2601 553 0.787
NNS Nitrogen sulfide 2 Σ 752 586 -166 1.284
SNO Nitrogen oxide sulfide 3 A' 792 467 -326 1.698
AlNC Aluminum isocyanide 3 Π 100 147 47 0.680
HOSH hydrogen thioperoxide 1 A 3626 4092 466 0.886
ClONO chlorine nitrite 4 A' 406 760 354 0.534
BrOO Bromine dioxide 1 A' 1487 1998 511 0.744
NNOH+ Nitrous Oxide, O-protonated 1 A' 3331 3753 422 0.888
BrONO Bromine nitrite 3 A' 587 909 322 0.646
HSO3 Hydroxysulfonyl radical 1 A 3540 3989 450 0.887
ONONO Nitrosyl nitrite 3 A1 395 579 184 0.682
ONONO Nitrosyl nitrite 9 B2 380 790 410 0.481
SiH5+ Silane, protonated 1 A' 3694 4379 685 0.844
NSO sulfinyl amidogen 2 A' 1010 744 -266 1.357
CNF iso cyanogen fluoride 1 Σ 2123 2524 401 0.841
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 4180 435 0.896