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
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.288
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.357
CH3CONH2 Acetamide 20 A 259 192 -67 1.349
CH3COOH Acetic acid 18 torsion A" 93 71 -22 1.303
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.273
C2H4+ Ethylene cation 4 torsion Au 84 -480 -564 -0.175
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
CHONH2 formamide 12 torsion A" 289 229 -59 1.258
CH3SCH3+ dimethyl sulfide cation 15 B1 172 121 -51 1.416
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
CH3COOCH3 methyl acetate 27 torsion A" 110 41 -69 2.698
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
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 985 -406 1.413
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.680
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
CH3OC2H5 Ethane, methoxy- 29 A" 248 198 -50 1.255
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 663 -2416 4.647
C5H8 1,4-Pentadiene 16 A 137 292 155 0.470
C5H8 1,4-Pentadiene 33 torsion B 331 101 -230 3.271
P(CH3)3 trimethylphosphine 22 E 259 202 -57 1.282
H2CS- thioformaldehyde anion 4 B1 450 227 -223 1.987
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
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
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
C4H6 Methylenecyclopropane 17 B1 360 286 -74 1.260
CH2Cl chloromethyl radical 4 B1 402 222 -180 1.810
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