return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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/6-31G**
Calculated values were scaled by 0.9813.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 339 139 0.590
C2H6O2S Dimethyl sulfone 13 A2 326 264 -62 1.235
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 99 -23 1.234
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.493
CH3CH2CH2CH3 Butane 8 Ag 1151 829 -322 1.388
CH3CH2CH2CH3 Butane 36 Bu 271 3018 2747 0.090
C3H6O 2-Propen-1-ol 22 A 377 304 -73 1.241
C3H6O 2-Propen-1-ol 24 A 188 119 -69 1.586
C3F6 hexafluoropropene 13 A' 289 228 -61 1.269
C3F6 hexafluoropropene 21 A" 60 21 -39 2.820
KCN Potassium cyanide 3 A' 139 201 62 0.691
CF3CHF2 pentafluoroethane 18 torsion A" 75 47 -28 1.589
C4H6O2 2,3-Butanedione 13 Au 1111 874 -237 1.272
C4H6O2 2,3-Butanedione 16 torsion Au 48 -34 -82 -1.421
C4H6O2 2,3-Butanedione 21 torsion Bg 240 47 -193 5.073
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1042 -349 1.335
C5H12 Propane, 2,2-dimethyl- 12 T1 203 323 120 0.629
C2H3NO3 Oxamic acid 3 A' 2600 3424 824 0.759
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.279
C2H3NO3 Oxamic acid 16 A" 984 787 -197 1.250
C2H3NO3 Oxamic acid 21 A" 162 87 -75 1.868
C3H6O Oxetane 12 A2 986 800 -186 1.233
C3H6O Oxetane 18 B1 90 -63 -153 -1.431
C3O2 Carbon suboxide 7 Πu 61 139 78 0.437
HCNO fulminic acid 5 torsion Π 224 42 -182 5.305
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 652 -2427 4.721
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
P(CH3)3 trimethylphosphine 22 E 259 200 -59 1.295
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 180 -47 1.259
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 73 -44 1.596
C6H6 Benzvalene 10 A1 996 744 -252 1.339
C2F2 difluoroacetylene 4 Πg 270 166 -104 1.627
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 136 -34 1.252
H2CS- thioformaldehyde anion 4 B1 450 142 -308 3.163
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.286
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.666
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.340
CH3OO methylperoxy radical 12 torsion A" 170 126 -44 1.351
CH3 Methyl radical 2 torsion A2" 606 482 -124 1.257
CH2OH Hydroxymethyl radical 9 torsion A 234 427 193 0.548
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 875 -261 1.298
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 358 109 -249 3.288
HCCN cyanomethylene 5 Π 129 -179 -308 -0.721
CHCl2 dichloromethyl radical 4 A' 190 280 90 0.679
C4H6 Methylenecyclopropane 17 B1 360 280 -80 1.285
CH2Cl chloromethyl radical 4 B1 402 266 -136 1.513
C2Cl2 dichloroacetylene 4 Πg 333 245 -88 1.358
HClO4 perchloric acid 12 A" 191 127 -64 1.510
BF3+ boron trifluoride cation 5 B2 1791 1225 -566 1.462
MgF2 Magnesium fluoride 3 Πu 165 134 -31 1.232
SF4 Sulfur tetrafluoride 4 A1 228 177 -51 1.290
CaF2 Calcium difluoride 2 A1 120 19 -101 6.250
OClO- Chlorine dioxide anion 2 A1 418 335 -83 1.249
N2O3 Dinitrogen trioxide 9 torsion A" 63 151 88 0.417
SF5 Sulfur pentafluoride 9 E 387 307 -80 1.260
C3O Tricarbon monoxide 5 Π 109 192 83 0.567
C3 carbon trimer 3 Πu 63 138 75 0.458
ClOOCl Dichlorine dioxide 1 A 750 1155 405 0.650
S3 Sulfur trimer 2 A1 281 573 292 0.490
HSSSH trisulfane 5 A' 240 195 -45 1.234
H3O+ hydronium cation 2 A1 954 693 -262 1.378
ZnH2 Zinc hydride 3 Πu 633 470 -163 1.347
C2H4O4 Formic acid dimer 2 Ag 2949 1897 -1052 1.555
C2H4O4 Formic acid dimer 18 Bu 2939 2067 -872 1.422
C2H4O4 Formic acid dimer 24 Bu 268 490 222 0.547
ClOO chloroperoxy radical 3 A' 201 316 115 0.637
B4H10 Tetraborane(10) 10 A1 827 635 -192 1.302
B4H10 Tetraborane(10) 11 A1 785 608 -177 1.292
B4H10 Tetraborane(10) 12 A1 559 191 -368 2.925
B4H10 Tetraborane(10) 19 A2 662 404 -258 1.637
B2H6 Diborane 14 B2u 369 262 -106 1.405
B5H9 pentaborane9 13 B1 240 605 365 0.397
B5H9 pentaborane9 16 B2 1036 764 -272 1.357
B5H9 pentaborane9 18 B2 600 490 -110 1.223
B5H9 pentaborane9 22 E 1409 1010 -399 1.394
H2OH2O water dimer 6 A' 311 585 274 0.531
H2OH2O water dimer 7 A' 143 327 184 0.437
H2OH2O water dimer 10 A" 523 785 262 0.666
H2OH2O water dimer 11 A" 108 205 97 0.527
H2OH2O water dimer 12 A" 88 -206 -294 -0.428
H2POH Phosphinous acid 9 A" 375 244 -132 1.540
Mg2 Magnesium diatomic 1 Σg 48 119 71 0.403
ClOF3 Chlorine trifluoride oxide 6 A' 224 181 -43 1.239
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.531
ClONO chlorine nitrite 5 A' 270 185 -85 1.462
ZnCN Zinc monocyanide 3 Π 212 -116 -328 -1.829
HSO3 Hydroxysulfonyl radical 3 A 1296 1047 -249 1.237