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 PBE1PBE/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 0.675
CH2I2 Diiodomethane 3 A1 704 507 -197 1.389
CH2I2 Diiodomethane 4 A1 285 118 -167 2.413
CH2I2 Diiodomethane 7 B1 896 727 -169 1.233
CH2I2 Diiodomethane 9 B2 738 608 -130 1.214
CH3SCH3+ dimethyl sulfide cation 15 B1 172 132 -40 1.301
CH3CH2CH2CH3 Butane 5 Ag 1442 425 -1017 3.391
CH3CH2CH2CH3 Butane 8 Ag 1151 852 -299 1.350
CH3CH2CH2CH3 Butane 36 Bu 271 3120 2849 0.087
C3F6 hexafluoropropene 21 A" 60 39 -21 1.524
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 694 -2385 4.438
H2CS- thioformaldehyde anion 4 B1 450 259 -191 1.736
CFCl2 dichlorofluoromethyl radical 2 A' 747 612 -135 1.221
CH2Cl chloromethyl radical 4 B1 402 243 -159 1.657
CaBr2 Calcium dibromide 3 Πu 72 29 -43 2.498
BCl3+ Boron Trichloride cation 3 E' 1104 825 -279 1.338
S3 Sulfur trimer 2 A1 281 630 349 0.446
NI3 Nitrogen triiodide 3 E 354 571 217 0.620
XeF4 Xenon tetrafluoride 5 B2u 216 167 -49 1.293
SiH2D2 silane-d2 6 B1 2183 1618 -565 1.349
SiH2D2 silane-d2 8 B2 1601 2238 637 0.715
GeF Germanium monofluoride 1 Σ 809 668 -141 1.212
B5H9 pentaborane9 13 B1 240 620 380 0.387
B5H9 pentaborane9 16 B2 1036 810 -226 1.280
B5H9 pentaborane9 18 B2 600 494 -106 1.214
B5H9 pentaborane9 22 E 1409 1064 -345 1.324
OPCl Phosphorus oxychloride 2 A' 308 513 205 0.601
OPCl Phosphorus oxychloride 3 A' 492 312 -180 1.577
CHFCl Chlorofluoromethyl radical 6 A 540 414 -126 1.305
NH2NN+ hydrazoic acid, protonated 6 A' 489 296 -193 1.654
H2CNCN cyanamide, methylene 3 A' 2208 3085 877 0.716
H2CNCN cyanamide, methylene 4 A' 1621 2335 714 0.694
C2H3NO Nitrosoethylene 11 A' 490 349 -141 1.404
SNO Nitrogen oxide sulfide 3 A' 792 514 -278 1.541
ONNO NO dimer 2 A1 239 425 186 0.563
ONNO NO dimer 3 A1 135 322 187 0.418
ONNO NO dimer 4 torsion A2 117 237 120 0.494
ONNO NO dimer 6 B2 429 765 335 0.561
INO Nitrosyl iodide 2 A' 216 530 314 0.408
INO Nitrosyl iodide 3 A' 470 249 -221 1.888