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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/CEP-31G*
Calculated values were scaled by 0.9657.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.646
C4H10O Ethoxy ethane 12 A1 240 184 -56 1.304
C4H10O Ethoxy ethane 20 A2 137 97 -40 1.409
CH3CONH2 Acetamide 20 A 259 193 -66 1.342
CH3COOH Acetic acid 18 torsion A" 93 71 -22 1.316
CH3OH Methyl alcohol 12 torsion A" 200 319 119 0.628
C2H6O2S Dimethyl sulfone 20 B1 262 193 -69 1.356
C2H4+ Ethylene cation 4 torsion Au 84 -323 -407 -0.261
CHONH2 formamide 12 torsion A" 289 -140 -429 -2.055
CH3SCH3+ dimethyl sulfide cation 15 B1 172 112 -60 1.535
C3F8 perfluoropropane 13 A2 276 211 -65 1.306
CH3COOCH3 methyl acetate 27 torsion A" 110 43 -67 2.584
CH3CH2CH2CH3 Butane 5 Ag 1442 399 -1043 3.611
CH3CH2CH2CH3 Butane 8 Ag 1151 805 -346 1.430
CH3CH2CH2CH3 Butane 35 Bu 964 2994 2030 0.322
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.748
CH2ClCHO chloroacetaldehyde 15 A" 59 156 97 0.379
C5H12 Pentane 23 A2 131 105 -26 1.251
CHSNH2 thioformamide 12 A" 393 261 -132 1.505
C3F6 hexafluoropropene 21 A" 60 30 -30 2.014
C5H8 Cyclopentene 18 torsion A' 254 178 -76 1.428
C5H8 Spiropentane 8 A2 919 712 -207 1.291
C2H4O3 trioxolane124 21 B 193 153 -40 1.261
C6F6 hexafluorobenzene 7 B2g 719 556 -163 1.292
NH2CN cyanamide 5 torsion A' 408 625 217 0.653
C4H6O2 2,3-Butanedione 9 Ag 614 493 -121 1.245
C4H6O2 2,3-Butanedione 21 torsion Bg 240 108 -132 2.223
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 987 -404 1.409
F2CCCF2 tetrafluoroallene 11 E 90 69 -21 1.300
C6H4 Benzyne 24 B2 472 292 -180 1.617
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.680
C2H3NO3 Oxamic acid 3 A' 2600 3465 865 0.750
C2H3NO3 Oxamic acid 15 A' 328 251 -77 1.307
C2H3NO3 Oxamic acid 16 A" 984 783 -201 1.256
C2H3NO3 Oxamic acid 17 A" 815 637 -178 1.280
C2H3NO3 Oxamic acid 18 A" 745 595 -150 1.251
C2H3NO3 Oxamic acid 20 A" 315 240 -75 1.314
C2H3NO3 Oxamic acid 21 A" 162 51 -111 3.167
CH3CCCH3 2-Butyne 16 E" 371 263 -108 1.412
C3O2 Carbon suboxide 7 Πu 61 182 121 0.335
HCNO fulminic acid 5 torsion Π 224 110 -114 2.038
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.312
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 182 -45 1.247
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 92 -25 1.268
C6H6 Benzvalene 10 A1 996 715 -281 1.392
H2CS- thioformaldehyde anion 4 B1 450 -28 -478 -15.898
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 247 -90 1.363
NaOH sodium hydroxide 3 torsion Π 300 239 -61 1.253
SiF2+ Silicon difluoride cation 2 A1 350 268 -82 1.306
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.684
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 339 -117 1.344
CFCl2 dichlorofluoromethyl radical 2 A' 747 580 -167 1.288
C2H Ethynyl radical 3 torsion Π 372 1500 1129 0.248
C2H+ Ethynyl cation 3 Π 550 1038 488 0.529
CH3OO methylperoxy radical 12 torsion A" 170 132 -38 1.284
CH3 Methyl radical 2 torsion A2" 606 472 -134 1.285
CH2OH Hydroxymethyl radical 9 torsion A 234 411 177 0.569
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 858 -278 1.324
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 166 -98 1.594
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 110 -248 3.269
HCCN cyanomethylene 5 Π 129 -301 -430 -0.428
HCCF Fluoroacetylene 5 Π 367 292 -75 1.255
H2CCCCH2 Butatriene 16 B3g 330 140 -190 2.350
CHCl2 dichloromethyl radical 4 A' 190 283 93 0.672
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.299
CH2Cl chloromethyl radical 4 B1 402 -85 -487 -4.706
C2Cl2 dichloroacetylene 4 Πg 333 242 -91 1.377
ClFO3 Perchloryl fluoride 6 E 405 324 -81 1.252
BF3+ boron trifluoride cation 5 B2 1791 672 -1119 2.666
HeH+ Helium hydride cation 1 Σ 2911 5176 2265 0.562
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.283
OClO- Chlorine dioxide anion 2 A1 418 304 -114 1.374
BCl3+ Boron Trichloride cation 3 E' 1104 761 -343 1.451
N2O3 Dinitrogen trioxide 9 torsion A" 63 126 63 0.500
SF5 Sulfur pentafluoride 9 E 387 306 -81 1.265
C3O Tricarbon monoxide 5 Π 109 249 140 0.438
SiC2 Silicon dicarbide 3 B2 196 -198 -395 -0.990
C3 carbon trimer 3 Πu 63 291 228 0.218
C4 Carbon tetramer 4 Πg 323 474 151 0.682
S3 Sulfur trimer 2 A1 281 557 276 0.505
SiH2D2 silane-d2 6 B1 2183 1550 -633 1.408
SiH2D2 silane-d2 8 B2 1601 2145 544 0.746
HSSSH trisulfane 5 A' 240 189 -51 1.272
NH4 Ammonium radical 2 E 1581 1262 -319 1.253
ClOO chloroperoxy radical 2 A' 414 259 -155 1.598
ClOO chloroperoxy radical 3 A' 201 102 -99 1.973
B4H10 Tetraborane(10) 10 A1 827 646 -181 1.279
B4H10 Tetraborane(10) 11 A1 785 520 -265 1.509
B4H10 Tetraborane(10) 12 A1 559 212 -347 2.640
B4H10 Tetraborane(10) 19 A2 662 388 -274 1.708
BH3PH3 borane phosphine 5 A1 572 427 -145 1.339
BH3PH3 borane phosphine 12 E 447 337 -110 1.328
B5H9 pentaborane9 13 B1 240 595 355 0.403
B5H9 pentaborane9 16 B2 1036 750 -286 1.381
B5H9 pentaborane9 18 B2 600 432 -168 1.389
B5H9 pentaborane9 22 E 1409 1043 -366 1.350
OPCl Phosphorus oxychloride 2 A' 308 464 156 0.664
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.745
H2OH2O water dimer 8 A' 103 158 55 0.654
H2OH2O water dimer 12 A" 88 140 52 0.628
H2POH Phosphinous acid 9 A" 375 251 -124 1.493
CHFCl Chlorofluoromethyl radical 6 A 540 380 -160 1.423
NH2NN+ hydrazoic acid, protonated 6 A' 489 327 -162 1.497
H2CNCN cyanamide, methylene 3 A' 2208 2987 779 0.739
H2CNCN cyanamide, methylene 4 A' 1621 2210 589 0.734
C2H3NO Nitrosoethylene 11 A' 490 327 -163 1.497
SNO Nitrogen oxide sulfide 3 A' 792 473 -320 1.676
ONNO NO dimer 2 A1 239 395 156 0.606
ONNO NO dimer 3 A1 135 281 147 0.479
ONNO NO dimer 4 torsion A2 117 207 90 0.565
ONNO NO dimer 6 B2 429 688 258 0.624
AlNC Aluminum isocyanide 3 Π 100 -55 -155 -1.814
C60 Buckminsterfullerene 3 Au 1078 816 -262 1.321
C60 Buckminsterfullerene 6 T1g 565 436 -129 1.297
C60 Buckminsterfullerene 13 T2g 668 523 -145 1.276
C60 Buckminsterfullerene 14 T2g 614 -405 -1019 -1.516
C60 Buckminsterfullerene 23 Gg 758 547 -211 1.386
C60 Buckminsterfullerene 24 Gg 592 466 -126 1.270
C60 Buckminsterfullerene 25 Gg 485 369 -116 1.313
C60 Buckminsterfullerene 30 Gu 707 335 -372 2.108
C60 Buckminsterfullerene 31 Gu 354 -315 -669 -1.126
C60 Buckminsterfullerene 44 Hu 694 538 -156 1.290
C60 Buckminsterfullerene 45 Hu 535 421 -114 1.271