return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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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 M06-2X/3-21G*
Calculated values were scaled by 0.9472.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 363 218 0.399
C4H10O Ethoxy ethane 12 A1 240 178 -62 1.348
CH3CONH2 Acetamide 20 A 259 402 143 0.644
CH3COOH Acetic acid 18 torsion A" 93 -40 -133 -2.334
CH3OH Methyl alcohol 12 torsion A" 200 337 137 0.593
CHCl3 Chloroform 5 E 774 1224 450 0.632
C2H4+ Ethylene cation 4 torsion Au 84 -398 -483 -0.211
CH3SH+ Methanethiol cation 12 A" 178 -55 -233 -3.263
CH3CHO+ acetaldehyde cation 15 A" 145 103 -42 1.403
CH2I2 Diiodomethane 3 A1 704 487 -217 1.447
CH2I2 Diiodomethane 4 A1 285 114 -171 2.499
CHONH2 formamide 12 torsion A" 289 524 235 0.551
HNCO Isocyanic acid 4 A' 777 579 -198 1.342
HNCO Isocyanic acid 5 A' 577 203 -374 2.844
C3H6O Propylene oxide 24 torsion A 200 149 -51 1.344
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 -262 -452 -0.725
C3F8 perfluoropropane 13 A2 276 203 -73 1.360
C5H8 1,3-Butadiene, 2-methyl- 22 A' 196 284 88 0.689
CH3COCH2CH3 2-Butanone 31 torsion A" 201 122 -79 1.653
CH3COCH2CH3 2-Butanone 32 torsion A" 106 -65 -171 -1.630
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -119 -206 -0.731
CH3COOCH3 methyl acetate 26 torsion A" 136 -28 -164 -4.851
CH3COOCH3 methyl acetate 27 torsion A" 110 -84 -194 -1.310
CH3CH2CH2CH3 Butane 18 torsion Au 194 284 90 0.684
C3H6O 2-Propen-1-ol 24 A 188 95 -93 1.985
CH2ClCHO chloroacetaldehyde 15 torsion A 27 80 53 0.336
CH2ClCHO chloroacetaldehyde 15 A" 59 170 111 0.346
C2H2O2 Ethanedial 7 torsion Au 127 196 69 0.647
C5H12 Pentane 33 B1 88 136 48 0.647
C3F6 hexafluoropropene 13 A' 289 227 -62 1.276
C3F6 hexafluoropropene 21 A" 60 20 -40 3.033
CH3CH2CHO Propanal 24 torsion A" 135 88 -47 1.534
C4H9N Pyrrolidine 36 A" 65 -40 -105 -1.607
C4H8O2 1,4-Dioxane 19 Au 288 208 -80 1.386
C2Cl4 Tetrachloroethylene 4 Au 110 82 -28 1.345
C5H8 Cyclopentene 18 torsion A' 254 129 -125 1.968
C4H8 cyclobutane 6 torsion A1 199 -33 -232 -6.035
C2H2N4 sym-tetrazine 13 B2u 883 684 -199 1.292
NH2CN cyanamide 6 A' 487 384 -103 1.269
C4H6O2 2,3-Butanedione 16 torsion Au 48 100 52 0.480
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 988 -403 1.408
C2N2 Cyanogen 4 Πg 503 740 237 0.680
C5H12 Propane, 2,2-dimethyl- 4 A2 198 337 139 0.587
C5H12 Propane, 2,2-dimethyl- 12 T1 203 383 180 0.530
C2H3NO3 Oxamic acid 3 A' 2600 3379 779 0.769
C2H3NO3 Oxamic acid 21 A" 162 119 -43 1.360
C3H6O Oxetane 18 B1 90 129 39 0.698
C3O2 Carbon suboxide 7 Πu 61 142 81 0.430
HCNO fulminic acid 5 torsion Π 224 522 298 0.429
Zn(CH3)2 dimethyl zinc 11 E' 134 -86 -220 -1.564
CH3COF Acetyl fluoride 15 torsion A" 123 -86 -209 -1.430
CD4 methane-d4 1 A1 2109 2946 837 0.716
CD4 methane-d4 2 E 1092 1566 474 0.697
CD4 methane-d4 3 T2 2259 3050 791 0.741
CD3F methylfluoride-d3 1 A1 2110 2891 781 0.730
CD3F methylfluoride-d3 4 E 2258 2950 692 0.765
CD3F methylfluoride-d3 5 E 1072 1491 419 0.719
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 718 -2361 4.288
C5H8 1,4-Pentadiene 16 A 137 297 160 0.462
C5H8 1,4-Pentadiene 17 torsion A 102 54 -48 1.892
C5H8 1,4-Pentadiene 17 torsion A 102 54 -48 1.892
C5H8 1,4-Pentadiene 33 torsion B 331 79 -252 4.209
P(CH3)3 trimethylphosphine 22 E 259 156 -103 1.660
C5H8 1,2-Butadiene, 3-methyl- 23 B1 187 275 88 0.680
C2H4F2 1,2-difluoroethane 18 Bu 295 226 -69 1.304
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 85 -32 1.372
C6H6 Benzvalene 10 A1 996 781 -215 1.276
CH2D2 methane-d2 2 A1 2202 2939 737 0.749
CH2D2 methane-d2 6 B1 2234 3039 805 0.735
C2F2 difluoroacetylene 4 Πg 270 417 147 0.647
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 89 -49 1.558
C5H8O Methyl cyclopropyl ketone 35 A" 125 225 100 0.555
H2CS- thioformaldehyde anion 4 B1 450 348 -102 1.294
CDCl3 trichloromethane-d 1 A1 2266 2992 726 0.757
C4N2 2-Butynedinitrile 6 Πg 504 894 390 0.563
CD3Cl methyl chloride d3 1 A1 2160 2919 759 0.740
CD3Cl methyl chloride d3 4 E 2283 3008 725 0.759
CD3Cl methyl chloride d3 5 E 1060 1466 406 0.723
LiOH lithium hydroxide 3 Π 257 466 209 0.551
GeH3CH3 methyl germane 6 A2 157 113 -44 1.387
Si2H6 disilane 4 torsion A1u 131 219 88 0.599
CFCl2 dichlorofluoromethyl radical 2 A' 747 538 -209 1.388
FCO+ Carbonyl fluoride cation 3 Π 650 499 -151 1.303
C2H5 Ethyl radical 9 A' 528 399 -129 1.324
C2H Ethynyl radical 3 torsion Π 372 642 271 0.579
C2H+ Ethynyl cation 3 Π 550 939 389 0.585
CH3OO methylperoxy radical 12 torsion A" 170 35 -135 4.853
CH3 Methyl radical 2 torsion A2" 606 379 -227 1.598
CH2OH Hydroxymethyl radical 9 torsion A 234 421 187 0.556
ClCO carbonyl monochloride 3 A' 335 215 -120 1.560
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 859 -277 1.322
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 82 -182 3.230
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 -23 -381 -15.751
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 347 104 0.700
HCCN cyanomethylene 4 Π 383 572 189 0.670
HCCN cyanomethylene 5 Π 129 298 169 0.433
CH3SO2NH2 methanesulfonamide 11 A' 689 525 -164 1.312
CHCl2 dichloromethyl radical 4 A' 190 286 96 0.665
CH3CSCH3 Thioacetone 17 B1 153 233 80 0.658
CH2Cl chloromethyl radical 4 B1 402 103 -299 3.918
C2Cl2 dichloroacetylene 4 Πg 333 526 193 0.633
C2Cl2+ dichloroacetylene cation 4 Πg 318 507 189 0.627
BF3+ boron trifluoride cation 5 B2 1791 644 -1147 2.781
NH3 Ammonia 2 torsion A1 950 668 -282 1.422
H2O2 Hydrogen peroxide 4 torsion A 371 132 -239 2.809
HN3+ Hydrazoic acid cation 4 A' 850 537 -313 1.581
FOOF Perfluoroperoxide 2 A 630 904 274 0.697
FOOF Perfluoroperoxide 5 B 614 1018 404 0.603
BeBr2 Beryllium bromide 3 Πu 207 342 135 0.606
BeF2 Beryllium fluoride 3 Πu 343 259 -83 1.321
CaBr2 Calcium dibromide 3 Πu 72 135 63 0.534
HeH+ Helium hydride cation 1 Σ 2911 3354 443 0.868
BCl3+ Boron Trichloride cation 3 E' 1104 564 -540 1.958
N2O3 Dinitrogen trioxide 6 A' 241 375 134 0.643
N2O3 Dinitrogen trioxide 9 torsion A" 63 159 96 0.396
C3O Tricarbon monoxide 5 Π 109 203 94 0.536
AsSe Arsenic monoselenide 1 Σ 280 419 139 0.668
SiC2 Silicon dicarbide 3 B2 196 116 -80 1.689
C3 carbon trimer 3 Πu 63 176 113 0.360
S3 Sulfur trimer 2 A1 281 612 331 0.459
NI3 Nitrogen triiodide 3 E 354 606 252 0.584
ND3 Ammonia-d3 1 A1 2420 3281 861 0.738
ND3 Ammonia-d3 3 E 2564 3437 873 0.746
ND3 Ammonia-d3 4 E 1191 1643 452 0.725
DO Hydroxyl-d 1 Σ 2632 3205 573 0.821
BH+ boron monohydride cation 1 Σ 2153 2610 457 0.825
DOCl Hypochlorous acid-d 1 A' 2666 3292 626 0.810
SiH2D2 silane-d2 6 B1 2183 1487 -696 1.468
SiH2D2 silane-d2 8 B2 1601 2057 456 0.778
HSSSH trisulfane 5 A' 240 82 -158 2.935
H3O+ hydronium cation 2 A1 954 571 -383 1.671
ZnH2 Zinc hydride 3 Πu 633 -141 -773 -4.495
C2H4O4 Formic acid dimer 2 Ag 2949 2006 -943 1.470
C2H4O4 Formic acid dimer 18 Bu 2939 2277 -662 1.291
C2H4O4 Formic acid dimer 24 Bu 268 464 196 0.578
FOO Dioxygen monofluoride radical 1 A' 1487 1056 -431 1.409
FOO Dioxygen monofluoride radical 2 A' 579 896 317 0.646
ClOO chloroperoxy radical 1 A' 1443 1026 -417 1.406
ClOO chloroperoxy radical 2 A' 414 599 186 0.690
ClOO chloroperoxy radical 3 A' 201 356 155 0.565
B4H10 Tetraborane(10) 11 A1 785 571 -214 1.376
B4H10 Tetraborane(10) 12 A1 559 243 -316 2.299
B4H10 Tetraborane(10) 19 A2 662 389 -273 1.704
B4H10 Tetraborane(10) 36 B2 236 375 139 0.630
BH3PH3 borane phosphine 12 E 447 341 -106 1.312
AlCN Aluminum monocyanide 3 Π 132 287 155 0.459
B5H9 pentaborane9 13 B1 240 606 366 0.396
B5H9 pentaborane9 16 B2 1036 781 -255 1.327
B5H9 pentaborane9 18 B2 600 471 -129 1.274
B5H9 pentaborane9 22 E 1409 1068 -341 1.319
OPCl Phosphorus oxychloride 2 A' 308 482 174 0.639
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.659
Na2 Sodium diatomic 1 Σg 158 251 93 0.629
H2POH Phosphinous acid 9 A" 375 252 -123 1.490
H3+ hydrogen trimer cation 2 E' 2521 3501 979 0.720
Mg2 Magnesium diatomic 1 Σg 48 100 53 0.477
CHFCl Chlorofluoromethyl radical 6 A 540 367 -173 1.471
C5H6 Propellane 9 A2" 615 466 -149 1.319
ZnCH3 Zinc monomethyl 6 E 315 598 283 0.526
H2CNCN cyanamide, methylene 3 A' 2208 2949 741 0.749
H2CNCN cyanamide, methylene 4 A' 1621 2225 604 0.729
C2H3NO Nitrosoethylene 11 A' 490 319 -171 1.534
SNO Nitrogen oxide sulfide 3 A' 792 441 -352 1.798
INO Nitrosyl iodide 2 A' 216 526 310 0.411
INO Nitrosyl iodide 3 A' 470 276 -194 1.702
AlNC Aluminum isocyanide 3 Π 100 164 64 0.610
ClONO chlorine nitrite 4 A' 406 627 221 0.647
BrOO Bromine dioxide 1 A' 1487 1020 -467 1.457
ONONO Nitrosyl nitrite 9 B2 380 620 240 0.613