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 TPSSh/6-31G*
Calculated values were scaled by 0.9594.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
C4H10O Ethoxy ethane 12 A1 240 180 -60 1.336
C4H10O Ethoxy ethane 20 A2 137 100 -37 1.366
C4H10O Ethoxy ethane 28 B1 126 99 -27 1.272
CH3CONH2 Acetamide 20 A 259 155 -104 1.670
CH3COOH Acetic acid 18 torsion A" 93 66 -27 1.410
CH3OH Methyl alcohol 12 torsion A" 200 338 138 0.592
C2H6O2S Dimethyl sulfone 13 A2 326 258 -68 1.264
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.300
C2H4+ Ethylene cation 4 torsion Au 84 -377 -462 -0.223
CHONH2 formamide 12 torsion A" 289 75 -213 3.827
CH3SCH3+ dimethyl sulfide cation 15 B1 172 113 -59 1.516
CH3COCl Acetyl Chloride 15 torsion A" 166 129 -37 1.288
CF3Br Bromotrifluoromethane 1 A1 1089 315 -774 3.452
CF3Br Bromotrifluoromethane 3 A1 349 709 360 0.492
C2F6 hexafluoroethane 4 torsion A1u 68 43 -25 1.572
C3F8 perfluoropropane 13 A2 276 197 -79 1.399
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -18 -105 -4.709
CH3COOCH3 methyl acetate 27 torsion A" 110 35 -75 3.106
CH3CH2CH2CH3 Butane 5 Ag 1442 398 -1044 3.621
CH3CH2CH2CH3 Butane 8 Ag 1151 812 -339 1.418
CH3CH2CH2CH3 Butane 36 Bu 271 2990 2719 0.091
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.695
CHSNH2 thioformamide 12 A" 393 311 -82 1.263
C3F6 hexafluoropropene 13 A' 289 229 -60 1.261
C3F6 hexafluoropropene 21 A" 60 16 -44 3.673
C5H8 Cyclopentene 18 torsion A' 254 139 -115 1.834
C2H4O3 trioxolane124 21 B 193 154 -39 1.253
CF3CHF2 pentafluoroethane 18 torsion A" 75 54 -21 1.386
C6F6 hexafluorobenzene 7 B2g 719 479 -240 1.500
NH2CN cyanamide 5 torsion A' 408 602 194 0.678
C4H6O2 2,3-Butanedione 21 torsion Bg 240 104 -136 2.308
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1001 -390 1.390
C6H4 Benzyne 24 B2 472 368 -104 1.283
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.681
C2H3NO3 Oxamic acid 3 A' 2600 3431 831 0.758
C2H3NO3 Oxamic acid 15 A' 328 249 -79 1.317
C2H3NO3 Oxamic acid 16 A" 984 777 -207 1.266
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.409
C3H6O Oxetane 18 B1 90 10 -80 9.365
C3O2 Carbon suboxide 7 Πu 61 112 51 0.543
HCNO fulminic acid 5 torsion Π 224 -84 -308 -2.664
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 669 -2410 4.604
C5H8 1,4-Pentadiene 16 A 137 283 146 0.485
C5H8 1,4-Pentadiene 33 torsion B 331 100 -231 3.304
P(CH3)3 trimethylphosphine 22 E 259 195 -64 1.327
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 180 -47 1.258
C6H6 Benzvalene 10 A1 996 742 -254 1.341
C2F2 difluoroacetylene 4 Πg 270 113 -157 2.388
H2CS- thioformaldehyde anion 4 B1 450 -210 -660 -2.146
NaOH sodium hydroxide 3 torsion Π 300 -191 -491 -1.568
SiF2+ Silicon difluoride cation 2 A1 350 275 -75 1.271
CFCl2 dichlorofluoromethyl radical 2 A' 747 579 -168 1.291
C2H Ethynyl radical 3 torsion Π 372 -269 -641 -1.379
C2H+ Ethynyl cation 3 Π 550 896 347 0.613
CH3OO methylperoxy radical 12 torsion A" 170 130 -40 1.308
CH3 Methyl radical 2 torsion A2" 606 420 -187 1.444
CH2OH Hydroxymethyl radical 8 torsion A 482 692 210 0.697
CH2OH Hydroxymethyl radical 9 torsion A 234 439 205 0.533
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.314
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 153 -111 1.725
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 101 -257 3.540
HCCN cyanomethylene 5 Π 129 -321 -450 -0.401
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.314
CH2Cl chloromethyl radical 4 B1 402 -168 -570 -2.390
C2Cl2 dichloroacetylene 4 Πg 333 242 -91 1.374
C2Cl2+ dichloroacetylene cation 5 Πu 233 177 -56 1.314
HClO4 perchloric acid 12 A" 191 145 -46 1.315
BF3+ boron trifluoride cation 5 B2 1791 1022 -769 1.752
SF4 Sulfur tetrafluoride 4 A1 228 174 -54 1.307
BeBr2 Beryllium bromide 3 Πu 207 338 131 0.612
PCl5 Phosphorus pentachloride 6 E' 273 535 262 0.510
OClO- Chlorine dioxide anion 2 A1 418 322 -96 1.298
BCl3+ Boron Trichloride cation 3 E' 1104 808 -296 1.366
N2O4 Dinitrogen tetroxide 9 B2u 265 196 -69 1.352
N2O3 Dinitrogen trioxide 9 torsion A" 63 143 80 0.441
SF5 Sulfur pentafluoride 9 E 387 303 -84 1.278
C3O Tricarbon monoxide 5 Π 109 172 63 0.634
SiC2 Silicon dicarbide 3 B2 196 146 -50 1.341
C3 carbon trimer 3 Πu 63 128 64 0.497
SiH2D2 silane-d2 6 B1 2183 1591 -592 1.372
SiH2D2 silane-d2 8 B2 1601 2201 600 0.727
ZnH2 Zinc hydride 3 Πu 633 484 -148 1.307
B4H10 Tetraborane(10) 10 A1 827 656 -171 1.261
B4H10 Tetraborane(10) 11 A1 785 548 -237 1.432
B4H10 Tetraborane(10) 12 A1 559 197 -362 2.844
B4H10 Tetraborane(10) 19 A2 662 385 -277 1.720
B5H9 pentaborane9 13 B1 240 598 358 0.401
B5H9 pentaborane9 16 B2 1036 779 -257 1.329
B5H9 pentaborane9 18 B2 600 463 -137 1.295
B5H9 pentaborane9 22 E 1409 1069 -340 1.318
OPCl Phosphorus oxychloride 2 A' 308 470 162 0.656
OPCl Phosphorus oxychloride 3 A' 492 285 -207 1.727
H2OH2O water dimer 6 A' 311 450 139 0.691
H2OH2O water dimer 7 A' 143 228 85 0.626
H2OH2O water dimer 11 A" 108 176 68 0.613
H2OH2O water dimer 12 A" 88 48 -40 1.819
H2POH Phosphinous acid 9 A" 375 242 -133 1.551
Mg2 Magnesium diatomic 1 Σg 48 90 42 0.533
CHFCl Chlorofluoromethyl radical 6 A 540 381 -159 1.417
ZnCH3 Zinc monomethyl 6 E 315 590 275 0.534
NH2NN+ hydrazoic acid, protonated 6 A' 489 364 -125 1.342
H2CNCN cyanamide, methylene 3 A' 2208 2981 773 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2192 571 0.739
C2H3NO Nitrosoethylene 11 A' 490 319 -171 1.534
SNO Nitrogen oxide sulfide 3 A' 792 490 -302 1.617
ONNO NO dimer 2 A1 239 395 156 0.605
ONNO NO dimer 3 A1 135 301 166 0.447
ONNO NO dimer 4 torsion A2 117 236 119 0.495
ONNO NO dimer 6 B2 429 677 248 0.634
ClONO chlorine nitrite 5 A' 270 197 -73 1.371
ZnCN Zinc monocyanide 3 Π 212 -35 -247 -5.976