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 HSEh1PBE/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 296 96 0.676
CH2I2 Diiodomethane 3 A1 704 503 -201 1.399
CH2I2 Diiodomethane 4 A1 285 118 -167 2.422
CH2I2 Diiodomethane 7 B1 896 726 -170 1.234
CH2I2 Diiodomethane 9 B2 738 600 -138 1.229
CH3SCH3+ dimethyl sulfide cation 15 B1 172 132 -40 1.306
CH3CH2CH2CH3 Butane 5 Ag 1442 426 -1016 3.384
CH3CH2CH2CH3 Butane 8 Ag 1151 852 -299 1.351
CH3CH2CH2CH3 Butane 36 Bu 271 3118 2847 0.087
C3F6 hexafluoropropene 21 A" 60 39 -21 1.534
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 694 -2385 4.437
H2CS- thioformaldehyde anion 4 B1 450 260 -190 1.729
CFCl2 dichlorofluoromethyl radical 2 A' 747 609 -138 1.226
CH2Cl chloromethyl radical 4 B1 402 247 -155 1.626
CaBr2 Calcium dibromide 3 Πu 72 29 -43 2.515
BCl3+ Boron Trichloride cation 3 E' 1104 825 -279 1.338
S3 Sulfur trimer 2 A1 281 626 345 0.449
NI3 Nitrogen triiodide 3 E 354 559 205 0.633
XeF4 Xenon tetrafluoride 5 B2u 216 166 -50 1.304
GeF Germanium monofluoride 1 Σ 809 665 -144 1.216
B5H9 pentaborane9 13 B1 240 621 381 0.386
B5H9 pentaborane9 16 B2 1036 810 -226 1.279
B5H9 pentaborane9 18 B2 600 494 -106 1.215
B5H9 pentaborane9 22 E 1409 1065 -344 1.323
OPCl Phosphorus oxychloride 2 A' 308 510 202 0.604
OPCl Phosphorus oxychloride 3 A' 492 311 -181 1.584
CHFCl Chlorofluoromethyl radical 6 A 540 413 -127 1.307
NH2NN+ hydrazoic acid, protonated 6 A' 489 274 -215 1.787
H2CNCN cyanamide, methylene 3 A' 2208 3084 876 0.716
H2CNCN cyanamide, methylene 4 A' 1621 2333 712 0.695
C2H3NO Nitrosoethylene 11 A' 490 351 -139 1.398
SNO Nitrogen oxide sulfide 3 A' 792 514 -278 1.542
ONNO NO dimer 2 A1 239 420 180 0.570
ONNO NO dimer 3 A1 135 321 187 0.419
ONNO NO dimer 4 torsion A2 117 239 122 0.489
ONNO NO dimer 6 B2 429 758 329 0.566
INO Nitrosyl iodide 2 A' 216 526 310 0.410
INO Nitrosyl iodide 3 A' 470 246 -224 1.910