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 LSDA/6-31+G**
Calculated values were scaled by 0.985.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 313 113 0.639
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.246
CH3CH2CH2CH3 Butane 5 Ag 1442 415 -1027 3.477
CH3CH2CH2CH3 Butane 8 Ag 1151 828 -323 1.390
CH3CH2CH2CH3 Butane 36 Bu 271 3019 2748 0.090
C3H6O 2-Propen-1-ol 24 A 188 117 -71 1.612
C3F6 hexafluoropropene 13 A' 289 234 -55 1.233
C3F6 hexafluoropropene 21 A" 60 21 -39 2.926
CF3CHF2 pentafluoroethane 18 torsion A" 75 59 -16 1.282
NH2CN cyanamide 6 A' 487 349 -138 1.396
C4H6O2 2,3-Butanedione 13 Au 1111 876 -235 1.269
C4H6O2 2,3-Butanedione 16 torsion Au 48 36 -12 1.350
C4H6O2 2,3-Butanedione 21 torsion Bg 240 76 -164 3.148
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1037 -354 1.341
C5H12 Propane, 2,2-dimethyl- 12 T1 203 325 122 0.625
C2H3NO3 Oxamic acid 3 A' 2600 3428 828 0.758
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.279
C2H3NO3 Oxamic acid 16 A" 984 794 -190 1.239
C2H3NO3 Oxamic acid 21 A" 162 81 -81 2.010
C3H6O Oxetane 12 A2 986 799 -187 1.235
C3H6O Oxetane 18 B1 90 -82 -172 -1.098
C3O2 Carbon suboxide 7 Πu 61 174 113 0.350
HCNO fulminic acid 5 torsion Π 224 169 -55 1.327
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 658 -2421 4.682
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
HCCBr bromoacetylene 5 Π 295 460 165 0.641
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.310
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 182 -45 1.244
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 84 -33 1.400
C6H6 Benzvalene 10 A1 996 741 -255 1.343
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 137 -33 1.244
H2CS- thioformaldehyde anion 4 B1 450 355 -95 1.268
SiF2+ Silicon difluoride cation 2 A1 350 261 -89 1.344
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.671
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.335
CH3OO methylperoxy radical 12 torsion A" 170 129 -41 1.320
CH2OH Hydroxymethyl radical 9 torsion A 234 361 127 0.648
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 876 -260 1.297
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 160 -104 1.654
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 107 -251 3.346
HCCN cyanomethylene 5 Π 129 -143 -272 -0.904
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.272
CH2Cl chloromethyl radical 4 B1 402 327 -75 1.231
C2Cl2 dichloroacetylene 4 Πg 333 232 -101 1.436
ClFO3 Perchloryl fluoride 6 E 405 330 -75 1.229
BF3+ boron trifluoride cation 5 B2 1791 1212 -579 1.477
GeF4 Germanium tetrafluoride 4 T2 274 224 -49 1.219
SF4 Sulfur tetrafluoride 4 A1 228 181 -47 1.261
BrF5 bromine pentafluoride 3 A1 369 299 -70 1.233
ClF3 Chlorine trifluoride 3 A1 328 266 -62 1.232
OClO- Chlorine dioxide anion 2 A1 418 326 -92 1.281
N2O4 Dinitrogen tetroxide 9 B2u 265 212 -53 1.249
N2O3 Dinitrogen trioxide 9 torsion A" 63 139 76 0.453
SF5 Sulfur pentafluoride 3 A1 554 445 -108 1.243
SF5 Sulfur pentafluoride 9 E 387 299 -88 1.293
C3O Tricarbon monoxide 5 Π 109 202 93 0.539
Li2O dilithium oxide 3 Πu 112 79 -32 1.408
GaP Gallium monophosphide 1 Σ 284 408 124 0.695
C3 carbon trimer 3 Πu 63 135 71 0.471
ClOOCl Dichlorine dioxide 1 A 750 1124 374 0.667
S3 Sulfur trimer 2 A1 281 573 292 0.491
HSSSH trisulfane 5 A' 240 194 -46 1.239
H3O+ hydronium cation 2 A1 954 676 -279 1.413
C2H4O4 Formic acid dimer 2 Ag 2949 1899 -1050 1.553
C2H4O4 Formic acid dimer 18 Bu 2939 2078 -861 1.414
C2H4O4 Formic acid dimer 24 Bu 268 477 209 0.562
ClOO chloroperoxy radical 3 A' 201 316 115 0.637
B4H10 Tetraborane(10) 7 A1 1145 938 -207 1.221
B4H10 Tetraborane(10) 10 A1 827 637 -190 1.298
B4H10 Tetraborane(10) 11 A1 785 609 -176 1.289
B4H10 Tetraborane(10) 12 A1 559 196 -363 2.846
B4H10 Tetraborane(10) 19 A2 662 407 -255 1.628
B2H6 Diborane 14 B2u 369 269 -100 1.372
B5H9 pentaborane9 13 B1 240 606 366 0.396
B5H9 pentaborane9 16 B2 1036 765 -271 1.355
B5H9 pentaborane9 22 E 1409 1011 -398 1.393
H2OH2O water dimer 6 A' 311 466 155 0.667
H2OH2O water dimer 7 A' 143 269 126 0.531
H2OH2O water dimer 8 A' 103 206 103 0.501
H2OH2O water dimer 10 A" 523 819 296 0.639
H2OH2O water dimer 11 A" 108 199 91 0.544
H2OH2O water dimer 12 A" 88 160 72 0.550
H2POH Phosphinous acid 9 A" 375 253 -122 1.484
Mg2 Magnesium diatomic 1 Σg 48 119 71 0.402
ClOF3 Chlorine trifluoride oxide 6 A' 224 181 -43 1.240
ZnCH3 Zinc monomethyl 6 E 315 579 264 0.544
ClONO chlorine nitrite 5 A' 270 179 -91 1.509
HSO3 Hydroxysulfonyl radical 3 A 1296 1042 -254 1.244