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 B3LYP/6-311G*
Calculated values were scaled by 0.9663.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.632
C4H10O Ethoxy ethane 12 A1 240 188 -52 1.278
C4H10O Ethoxy ethane 20 A2 137 99 -38 1.379
CH3CONH2 Acetamide 20 A 259 173 -86 1.496
CH3COOH Acetic acid 18 torsion A" 93 70 -23 1.329
CH3OH Methyl alcohol 12 torsion A" 200 341 141 0.587
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.273
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 306 92 0.699
C2H4+ Ethylene cation 4 torsion Au 84 -440 -524 -0.191
CH2I2 Diiodomethane 3 A1 704 458 -246 1.537
CH2I2 Diiodomethane 4 A1 285 112 -173 2.542
CH2I2 Diiodomethane 7 B1 896 703 -193 1.274
CH2I2 Diiodomethane 9 B2 738 532 -206 1.386
CHONH2 formamide 12 torsion A" 289 195 -94 1.483
CH3SCH3+ dimethyl sulfide cation 15 B1 172 116 -56 1.482
C2F6 hexafluoroethane 4 torsion A1u 68 52 -16 1.295
C3F8 perfluoropropane 13 A2 276 216 -60 1.278
CH3COOCH3 methyl acetate 27 torsion A" 110 37 -73 2.987
C2Br4 tetrabromoethene 4 Au 66 53 -13 1.250
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.244
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.507
CH3CH2CH2CH3 Butane 8 Ag 1151 814 -337 1.414
CH3CH2CH2CH3 Butane 30 Bu 1461 2922 1461 0.500
CH3CH2CH2CH3 Butane 36 Bu 271 2983 2712 0.091
C3H6O 2-Propen-1-ol 24 A 188 114 -75 1.656
CH2ClCHO chloroacetaldehyde 15 torsion A 27 58 31 0.467
CH2ClCHO chloroacetaldehyde 15 A" 59 164 105 0.359
C3F6 hexafluoropropene 21 A" 60 26 -34 2.306
C5H8 Cyclopentene 18 torsion A' 254 136 -118 1.872
C4H6O2 2,3-Butanedione 21 torsion Bg 240 105 -135 2.277
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 996 -395 1.397
C5H12 Propane, 2,2-dimethyl- 12 T1 203 305 102 0.665
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.254
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.333
HCNO fulminic acid 5 torsion Π 224 165 -59 1.361
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 660 -2419 4.667
C5H8 1,4-Pentadiene 16 A 137 293 156 0.467
P(CH3)3 trimethylphosphine 22 E 259 203 -56 1.274
CH3ONO Methyl nitrite 15 torsion A" 186 107 -79 1.740
C6H6 Benzvalene 10 A1 996 738 -258 1.350
H2CS- thioformaldehyde anion 4 B1 450 -116 -566 -3.879
ZnO zinc monoxide 1 Σ 720 544 -176 1.324
ZnS Zinc sulfide 1 Σ 455 337 -118 1.348
SiF2+ Silicon difluoride cation 2 A1 350 269 -81 1.301
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.249
CFCl2 dichlorofluoromethyl radical 2 A' 747 570 -177 1.311
CH2NH Methanimine 1 A' 3263 1055 -2208 3.092
CH2NH Methanimine 4 A' 1638 3006 1368 0.545
CH2NH Methanimine 5 A' 1452 2906 1454 0.500
C2H Ethynyl radical 3 torsion Π 372 194 -178 1.918
CH3 Methyl radical 2 torsion A2" 606 458 -148 1.323
C4H9N Cyclobutylamine 21 A' 174 140 -34 1.247
CH2OH Hydroxymethyl radical 9 torsion A 234 447 213 0.524
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 147 -117 1.797
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 100 -258 3.582
HCCN cyanomethylene 5 Π 129 -235 -364 -0.548
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.643
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.298
CH2Cl chloromethyl radical 4 B1 402 -72 -474 -5.588
BF3+ boron trifluoride cation 5 B2 1791 693 -1098 2.583
CaBr2 Calcium dibromide 3 Πu 72 22 -50 3.311
CaF2 Calcium difluoride 2 A1 120 85 -35 1.418
ZnF Zinc monofluoride 1 Σ 616 436 -180 1.413
ZnCl Zinc monochloride 1 Σ 388 248 -139 1.560
OClO- Chlorine dioxide anion 2 A1 418 309 -109 1.352
BCl3+ Boron Trichloride cation 3 E' 1104 790 -314 1.397
S8 Octasulfur 3 B1 411 321 -90 1.281
N2O3 Dinitrogen trioxide 9 torsion A" 63 145 82 0.436
SF5 Sulfur pentafluoride 9 E 387 300 -87 1.291
SiC2 Silicon dicarbide 3 B2 196 85 -112 2.317
C3 carbon trimer 3 Πu 63 104 41 0.607
S3 Sulfur trimer 2 A1 281 544 263 0.517
Fe(CO)5 Iron pentacarbonyl 15 E' 74 52 -23 1.438
SiH2D2 silane-d2 6 B1 2183 1564 -619 1.396
SiH2D2 silane-d2 8 B2 1601 2164 563 0.740
HSSSH trisulfane 5 A' 240 189 -51 1.267
H3O+ hydronium cation 2 A1 954 678 -276 1.408
GeF Germanium monofluoride 1 Σ 809 622 -188 1.302
FOO Dioxygen monofluoride radical 2 A' 579 407 -173 1.425
FOO Dioxygen monofluoride radical 3 A' 376 202 -174 1.863
ClOO chloroperoxy radical 2 A' 414 282 -132 1.468
ClOO chloroperoxy radical 3 A' 201 129 -72 1.561
B4H10 Tetraborane(10) 10 A1 827 655 -172 1.262
B4H10 Tetraborane(10) 11 A1 785 539 -246 1.457
B4H10 Tetraborane(10) 12 A1 559 211 -348 2.655
B4H10 Tetraborane(10) 19 A2 662 402 -260 1.648
B4H10 Tetraborane(10) 36 B2 236 344 108 0.687
Cl3- trichloride anion 2 Σu 327 246 -81 1.330
B5H9 pentaborane9 13 B1 240 603 363 0.398
B5H9 pentaborane9 16 B2 1036 780 -256 1.328
B5H9 pentaborane9 18 B2 600 459 -141 1.308
B5H9 pentaborane9 22 E 1409 1056 -353 1.334
OPCl Phosphorus oxychloride 2 A' 308 447 139 0.689
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.748
H2OH2O water dimer 6 A' 311 445 134 0.699
H2OH2O water dimer 7 A' 143 222 79 0.644
H2OH2O water dimer 11 A" 108 181 73 0.595
H2OH2O water dimer 12 A" 88 -43 -131 -2.043
H2POH Phosphinous acid 9 A" 375 252 -123 1.487
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.383
ZnCH3 Zinc monomethyl 3 A1 445 356 -89 1.252
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
NH2NN+ hydrazoic acid, protonated 6 A' 489 249 -240 1.961
H2CNCN cyanamide, methylene 3 A' 2208 2965 757 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2231 610 0.726
C2H3NO Nitrosoethylene 11 A' 490 340 -150 1.442
SNO Nitrogen oxide sulfide 3 A' 792 499 -294 1.589
ONNO NO dimer 2 A1 239 391 151 0.613
ONNO NO dimer 3 A1 135 294 159 0.458
ONNO NO dimer 4 torsion A2 117 241 124 0.486
ONNO NO dimer 6 B2 429 689 260 0.623
ClONO chlorine nitrite 4 A' 406 318 -88 1.276
ClONO chlorine nitrite 5 A' 270 189 -81 1.432
ZnCH2 Zinc methylene 3 A1 514 411 -103 1.250