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 PBEPBEultrafine/6-31G*
Calculated values were scaled by 0.9835.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 212 67 0.684
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.633
C4H10O Ethoxy ethane 12 A1 240 184 -56 1.301
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.356
CH3CONH2 Acetamide 20 A 259 161 -98 1.609
CH3COOH Acetic acid 18 torsion A" 93 60 -33 1.540
CH3OH Methyl alcohol 12 torsion A" 200 343 143 0.584
C2H6O2S Dimethyl sulfone 13 A2 326 262 -64 1.243
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.300
C2H2 Acetylene 4 Πg 612 445 -167 1.376
CHONH2 formamide 12 torsion A" 289 68 -220 4.230
CH3SCH3+ dimethyl sulfide cation 15 B1 172 103 -69 1.670
CH3COCl Acetyl Chloride 15 torsion A" 166 130 -36 1.275
C2F6 hexafluoroethane 4 torsion A1u 68 47 -21 1.452
CH3COCH2CH3 2-Butanone 33 torsion A" 87 19 -68 4.553
CH3COOCH3 methyl acetate 27 torsion A" 110 17 -93 6.455
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.255
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.533
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.405
CH3CH2CH2CH3 Butane 36 Bu 271 3006 2735 0.090
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.668
C5H12 Pentane 23 A2 131 107 -24 1.227
CHSNH2 thioformamide 12 A" 393 293 -100 1.341
C2F4 Tetrafluoroethylene 7 B2g 508 413 -95 1.230
C3F6 hexafluoropropene 13 A' 289 235 -54 1.228
C3F6 hexafluoropropene 21 A" 60 27 -33 2.251
C5H8 Cyclopentene 18 torsion A' 254 143 -111 1.775
C4H4N2 Pyridazine 13 A2 421 341 -80 1.235
CF3CHF2 pentafluoroethane 18 torsion A" 75 60 -15 1.257
NH2CN cyanamide 5 torsion A' 408 592 184 0.690
C4H2 Diacetylene 8 Πu 630 503 -127 1.253
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1016 -375 1.369
C2H3NO3 Oxamic acid 3 A' 2600 3448 848 0.754
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.295
C2H3NO3 Oxamic acid 16 A" 984 773 -211 1.272
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.406
C3H6O Oxetane 18 B1 90 25 -65 3.643
C3O2 Carbon suboxide 7 Πu 61 123 62 0.494
HCNO fulminic acid 5 torsion Π 224 -230 -454 -0.973
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 656 -2423 4.694
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C5H8 1,4-Pentadiene 31 B 721 585 -136 1.233
C5H8 1,4-Pentadiene 33 torsion B 331 100 -231 3.320
HCCCl Chloroacetylene 5 Π 326 254 -72 1.283
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.312
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.226
CH3ONO Methyl nitrite 15 torsion A" 186 144 -42 1.290
C6H6 Benzvalene 10 A1 996 739 -257 1.348
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 139 -31 1.221
H2CS- thioformaldehyde anion 4 B1 450 -147 -597 -3.070
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 251 -86 1.341
C4H6O Cyclobutanone 12 A2 1163 910 -253 1.277
C4H6O Cyclobutanone 13 A2 909 590 -319 1.541
C4H6O Cyclobutanone 20 B1 63 -32 -95 -1.956
GeO2 Germanium dioxide 3 Πu 196 160 -36 1.223
LiOH lithium hydroxide 3 Π 257 205 -51 1.251
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.291
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 339 -117 1.344
CFCl2 dichlorofluoromethyl radical 2 A' 747 574 -173 1.301
FCO+ Carbonyl fluoride cation 3 Π 650 521 -129 1.248
CH3OO methylperoxy radical 12 torsion A" 170 137 -33 1.240
CH3 Methyl radical 2 torsion A2" 606 454 -153 1.337
CH2OH Hydroxymethyl radical 9 torsion A 234 446 212 0.525
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 869 -267 1.306
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 163 -101 1.621
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 107 -251 3.334
HCCN cyanomethylene 5 Π 129 -306 -435 -0.422
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.641
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.323
CH2Cl chloromethyl radical 4 B1 402 112 -290 3.594
C2Cl2 dichloroacetylene 4 Πg 333 201 -132 1.656
ClFO3 Perchloryl fluoride 6 E 405 319 -86 1.268
BF3+ boron trifluoride cation 5 B2 1791 1129 -662 1.587
SOCl2 thionyl chloride 4 A' 194 157 -37 1.233
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.249
F2SO Thionyl Fluoride 4 A' 378 305 -73 1.238
SF4 Sulfur tetrafluoride 4 A1 228 171 -57 1.330
BeBr2 Beryllium bromide 3 Πu 207 345 138 0.600
BrF3 Bromine trifluoride 3 A1 242 193 -49 1.252
HSO3F Fluorosulfonic acid 11 A 390 314 -76 1.243
ClF3 Chlorine trifluoride 3 A1 328 257 -71 1.278
ClF3 Chlorine trifluoride 6 B2 442 354 -88 1.250
Cl2O Dichlorine monoxide 3 B2 686 550 -136 1.248
NCl3 nitrogen trichloride 3 E 642 515 -127 1.246
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.226
OClO- Chlorine dioxide anion 2 A1 418 319 -99 1.309
BCl3+ Boron Trichloride cation 3 E' 1104 850 -253 1.298
S8 Octasulfur 3 B1 411 311 -100 1.320
S8 Octasulfur 10 E3 437 357 -80 1.223
N2O4 Dinitrogen tetroxide 9 B2u 265 187 -78 1.416
N2O3 Dinitrogen trioxide 9 torsion A" 63 139 76 0.454
SF5 Sulfur pentafluoride 3 A1 554 439 -114 1.261
SF5 Sulfur pentafluoride 9 E 387 296 -91 1.308
C3O Tricarbon monoxide 5 Π 109 177 68 0.615
C3 carbon trimer 3 Πu 63 109 46 0.581
C4 Carbon tetramer 4 Πg 323 210 -113 1.535
ClOOCl Dichlorine dioxide 1 A 750 1163 413 0.645
ClOOCl Dichlorine dioxide 5 B 653 523 -130 1.249
SiH2D2 silane-d2 6 B1 2183 1572 -611 1.389
SiH2D2 silane-d2 8 B2 1601 2174 573 0.736
SiH2D2 silane-d2 9 B2 862 690 -172 1.249
HSSSH trisulfane 5 A' 240 192 -48 1.248
NH4 Ammonium radical 2 E 1581 1291 -290 1.225
B4H10 Tetraborane(10) 10 A1 827 655 -172 1.263
B4H10 Tetraborane(10) 11 A1 785 573 -212 1.370
B4H10 Tetraborane(10) 12 A1 559 215 -344 2.599
B4H10 Tetraborane(10) 19 A2 662 403 -259 1.644
B4H10 Tetraborane(10) 36 B2 236 348 112 0.677
B2H6 Diborane 14 B2u 369 294 -74 1.253
B5H9 pentaborane9 13 B1 240 593 353 0.405
B5H9 pentaborane9 16 B2 1036 762 -274 1.360
B5H9 pentaborane9 18 B2 600 472 -128 1.271
B5H9 pentaborane9 22 E 1409 1036 -373 1.360
OPCl Phosphorus oxychloride 2 A' 308 469 161 0.656
OPCl Phosphorus oxychloride 3 A' 492 279 -213 1.763
H2OH2O water dimer 6 A' 311 493 182 0.631
H2OH2O water dimer 7 A' 143 250 107 0.573
H2OH2O water dimer 11 A" 108 188 80 0.574
H2OH2O water dimer 12 A" 88 -134 -222 -0.655
H2POH Phosphinous acid 9 A" 375 233 -142 1.610
Mg2 Magnesium diatomic 1 Σg 48 103 55 0.465
ClOF3 Chlorine trifluoride oxide 6 A' 224 170 -54 1.314
CHFCl Chlorofluoromethyl radical 6 A 540 386 -154 1.399
NH2NN+ hydrazoic acid, protonated 6 A' 489 298 -191 1.641
H2CNCN cyanamide, methylene 3 A' 2208 2973 765 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2182 561 0.743
C2H3NO Nitrosoethylene 11 A' 490 323 -167 1.516
SNO Nitrogen oxide sulfide 3 A' 792 498 -295 1.592
ONNO NO dimer 2 A1 239 381 142 0.628
ONNO NO dimer 3 A1 135 290 156 0.463
ONNO NO dimer 4 torsion A2 117 236 119 0.496
ONNO NO dimer 6 B2 429 659 230 0.651
ClONO chlorine nitrite 4 A' 406 309 -97 1.313
ClONO chlorine nitrite 5 A' 270 158 -112 1.708
ZnCN Zinc monocyanide 3 Π 212 -87 -299 -2.425