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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 TPSSh/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 299 99 0.669
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.256
CH2I2 Diiodomethane 3 A1 704 489 -215 1.441
CH2I2 Diiodomethane 4 A1 285 113 -172 2.523
CH2I2 Diiodomethane 7 B1 896 718 -178 1.249
CH2I2 Diiodomethane 9 B2 738 573 -165 1.288
CH3SCH3+ dimethyl sulfide cation 15 B1 172 122 -50 1.409
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 74 -17 1.231
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.499
CH3CH2CH2CH3 Butane 8 Ag 1151 837 -314 1.376
CH3CH2CH2CH3 Butane 36 Bu 271 3087 2816 0.088
C3F6 hexafluoropropene 21 A" 60 38 -22 1.570
HCNO fulminic acid 5 torsion Π 224 -33 -257 -6.734
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 688 -2391 4.476
H2CS- thioformaldehyde anion 4 B1 450 165 -285 2.730
CFCl2 dichlorofluoromethyl radical 2 A' 747 594 -153 1.259
CH3 Methyl radical 2 torsion A2" 606 505 -101 1.201
CH2Cl chloromethyl radical 4 B1 402 125 -277 3.223
CaBr2 Calcium dibromide 3 Πu 72 27 -45 2.702
BCl3+ Boron Trichloride cation 3 E' 1104 831 -273 1.329
N2O4 Dinitrogen tetroxide 9 B2u 265 203 -62 1.308
S3 Sulfur trimer 2 A1 281 605 324 0.464
NI3 Nitrogen triiodide 3 E 354 511 157 0.693
XeF4 Xenon tetrafluoride 5 B2u 216 158 -58 1.363
SiH2D2 silane-d2 6 B1 2183 1628 -555 1.341
SiH2D2 silane-d2 8 B2 1601 2252 651 0.711
N(SiH3)3 trisilylamine 18 E' 190 152 -38 1.249
GeF Germanium monofluoride 1 Σ 809 658 -151 1.230
B5H9 pentaborane9 13 B1 240 613 373 0.392
B5H9 pentaborane9 16 B2 1036 814 -222 1.272
B5H9 pentaborane9 18 B2 600 478 -122 1.255
B5H9 pentaborane9 22 E 1409 1083 -326 1.301
OPCl Phosphorus oxychloride 2 A' 308 497 189 0.620
OPCl Phosphorus oxychloride 3 A' 492 304 -188 1.618
CHFCl Chlorofluoromethyl radical 6 A 540 401 -139 1.346
NH2NN+ hydrazoic acid, protonated 6 A' 489 403 -86 1.213
H2CNCN cyanamide, methylene 3 A' 2208 3066 858 0.720
H2CNCN cyanamide, methylene 4 A' 1621 2272 651 0.713
C2H3NO Nitrosoethylene 11 A' 490 337 -153 1.455
SNO Nitrogen oxide sulfide 3 A' 792 506 -286 1.565
ONNO NO dimer 2 A1 239 417 177 0.574
ONNO NO dimer 3 A1 135 295 160 0.456
ONNO NO dimer 4 torsion A2 117 242 125 0.484
ONNO NO dimer 6 B2 429 711 282 0.604
INO Nitrosyl iodide 2 A' 216 515 299 0.420
INO Nitrosyl iodide 3 A' 470 242 -228 1.946