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/Def2TZVPP
Calculated values were scaled by 0.9626.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.625
CH3CONH2 Acetamide 20 A 259 192 -67 1.349
CH3COOH Acetic acid 18 torsion A" 93 71 -22 1.303
CH2I2 Diiodomethane 3 A1 704 464 -240 1.516
CH2I2 Diiodomethane 4 A1 285 111 -174 2.567
CH2I2 Diiodomethane 7 B1 896 695 -201 1.289
CH2I2 Diiodomethane 9 B2 738 544 -194 1.356
CH3COCl Acetyl Chloride 15 torsion A" 166 127 -39 1.311
C3F8 perfluoropropane 13 A2 276 219 -57 1.262
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -29 -116 -3.043
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.689
CH2ClCHO chloroacetaldehyde 15 torsion A 27 55 28 0.491
CH2ClCHO chloroacetaldehyde 15 A" 59 167 108 0.353
C3F6 hexafluoropropene 21 A" 60 36 -24 1.647
C5H8 Cyclopentene 18 torsion A' 254 128 -126 1.983
C4H6O2 2,3-Butanedione 21 torsion Bg 240 112 -128 2.137
C2H3NO3 Oxamic acid 3 A' 2600 3456 856 0.752
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.263
C2H3NO3 Oxamic acid 17 A" 815 644 -171 1.266
C2H3NO3 Oxamic acid 21 A" 162 60 -102 2.679
C3H6O Oxetane 18 B1 90 60 -30 1.496
P(CH3)3 trimethylphosphine 22 E 259 202 -57 1.282
H2CS- thioformaldehyde anion 4 B1 450 227 -223 1.987
C5H8 1,4-Pentadiene 16 A 137 292 155 0.470
C5H8 1,4-Pentadiene 33 torsion B 331 101 -230 3.271
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 663 -2416 4.647
NaOH sodium hydroxide 3 torsion Π 300 159 -141 1.883
SiF2+ Silicon difluoride cation 2 A1 350 275 -75 1.271
CFCl2 dichlorofluoromethyl radical 2 A' 747 563 -184 1.326
CH3OC2H5 Ethane, methoxy- 29 A" 248 198 -50 1.255
C2H Ethynyl radical 3 torsion Π 372 296 -75 1.253
C2H+ Ethynyl cation 3 Π 550 856 307 0.642
CH3OO methylperoxy radical 12 torsion A" 170 127 -43 1.343
C4H9N Cyclobutylamine 21 A' 174 135 -39 1.284
CH2OH Hydroxymethyl radical 9 torsion A 234 401 167 0.584
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.680
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 149 -115 1.770
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 100 -258 3.585
HCCN cyanomethylene 5 Π 129 -203 -332 -0.634
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 985 -406 1.413
CH2Cl chloromethyl radical 4 B1 402 222 -180 1.810
CH3COOCH3 methyl acetate 27 torsion A" 110 41 -69 2.698
CH3SCH3+ dimethyl sulfide cation 15 B1 172 121 -51 1.416
CHONH2 formamide 12 torsion A" 289 229 -59 1.258
C2H4+ Ethylene cation 4 torsion Au 84 -480 -564 -0.175
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.273
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.288
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.357
C4H6 Methylenecyclopropane 17 B1 360 286 -74 1.260
TeO2 Tellurium Dioxide 1 A1 823 278 -545 2.960
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.276
BF3+ boron trifluoride cation 5 B2 1791 732 -1058 2.445
CaBr2 Calcium dibromide 3 Πu 72 26 -46 2.724
BCl3+ Boron Trichloride cation 3 E' 1104 781 -323 1.413
N2O3 Dinitrogen trioxide 9 torsion A" 63 135 72 0.467
GaP Gallium monophosphide 1 Σ 284 427 144 0.664
SiC2 Silicon dicarbide 3 B2 196 113 -83 1.731
C3 carbon trimer 3 Πu 63 120 57 0.526
S3 Sulfur trimer 2 A1 281 574 293 0.490
XeF4 Xenon tetrafluoride 5 B2u 216 153 -63 1.410
SiH2D2 silane-d2 6 B1 2183 1556 -627 1.403
SiH2D2 silane-d2 8 B2 1601 2152 551 0.744
Br3- tribromide anion 2 Σu 214 170 -44 1.257
GeF Germanium monofluoride 1 Σ 809 623 -186 1.298
ClOO chloroperoxy radical 2 A' 414 309 -104 1.338
ClOO chloroperoxy radical 3 A' 201 105 -96 1.915
B4H10 Tetraborane(10) 10 A1 827 651 -176 1.271
B4H10 Tetraborane(10) 11 A1 785 539 -246 1.455
B4H10 Tetraborane(10) 12 A1 559 207 -352 2.699
B4H10 Tetraborane(10) 19 A2 662 405 -257 1.637
B4H10 Tetraborane(10) 36 B2 236 348 112 0.678
Cl3- trichloride anion 2 Σu 327 251 -76 1.301
B5H9 pentaborane9 13 B1 240 603 363 0.398
B5H9 pentaborane9 16 B2 1036 782 -254 1.325
B5H9 pentaborane9 18 B2 600 458 -142 1.309
B5H9 pentaborane9 22 E 1409 1045 -364 1.348
OPCl Phosphorus oxychloride 2 A' 308 468 160 0.658
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.699
H2POH Phosphinous acid 9 A" 375 257 -119 1.463
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.383
ZnCH3 Zinc monomethyl 6 E 315 573 258 0.550
NH2NN+ hydrazoic acid, protonated 6 A' 489 297 -192 1.644
H2CNCN cyanamide, methylene 3 A' 2208 2952 744 0.748
H2CNCN cyanamide, methylene 4 A' 1621 2215 594 0.732
C2H3NO Nitrosoethylene 11 A' 490 341 -149 1.438
SNO Nitrogen oxide sulfide 3 A' 792 489 -304 1.621
INO Nitrosyl iodide 2 A' 216 496 280 0.436
INO Nitrosyl iodide 3 A' 470 231 -239 2.037