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 B2PLYP=FULLultrafine/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 297 97 0.673
C2H6O2S Dimethyl sulfone 20 B1 262 215 -47 1.217
CH2I2 Diiodomethane 3 A1 704 496 -208 1.419
CH2I2 Diiodomethane 4 A1 285 118 -167 2.419
CH2I2 Diiodomethane 7 B1 896 729 -167 1.229
CH2I2 Diiodomethane 9 B2 738 593 -145 1.244
CH3SCH3+ dimethyl sulfide cation 15 B1 172 136 -36 1.269
CH3CH2CH2CH3 Butane 5 Ag 1442 427 -1015 3.379
CH3CH2CH2CH3 Butane 8 Ag 1151 851 -300 1.353
CH3CH2CH2CH3 Butane 36 Bu 271 3119 2848 0.087
C3F6 hexafluoropropene 21 A" 60 38 -22 1.566
HCNO fulminic acid 5 torsion Π 224 -11 -235 -20.389
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 698 -2380 4.409
H2CS- thioformaldehyde anion 4 B1 450 232 -218 1.942
LiOH lithium hydroxide 3 Π 257 369 112 0.696
CFCl2 dichlorofluoromethyl radical 2 A' 747 606 -141 1.233
CH2Cl chloromethyl radical 4 B1 402 199 -203 2.025
CaBr2 Calcium dibromide 3 Πu 72 34 -38 2.146
N2O4 Dinitrogen tetroxide 9 B2u 265 220 -45 1.204
C3 carbon trimer 3 Πu 63 155 92 0.409
S3 Sulfur trimer 2 A1 281 586 305 0.479
NI3 Nitrogen triiodide 3 E 354 526 172 0.673
XeF4 Xenon tetrafluoride 5 B2u 216 162 -54 1.333
SiH2D2 silane-d2 6 B1 2183 1644 -539 1.328
SiH2D2 silane-d2 8 B2 1601 2275 674 0.704
GeF Germanium monofluoride 1 Σ 809 658 -151 1.229
B5H9 pentaborane9 13 B1 240 621 381 0.386
B5H9 pentaborane9 16 B2 1036 817 -219 1.268
B5H9 pentaborane9 18 B2 600 482 -118 1.245
B5H9 pentaborane9 22 E 1409 1090 -319 1.293
OPCl Phosphorus oxychloride 2 A' 308 497 189 0.620
OPCl Phosphorus oxychloride 3 A' 492 304 -188 1.617
CHFCl Chlorofluoromethyl radical 6 A 540 410 -130 1.316
H2CNCN cyanamide, methylene 3 A' 2208 3098 890 0.713
H2CNCN cyanamide, methylene 4 A' 1621 2246 625 0.722
C2H3NO Nitrosoethylene 11 A' 490 353 -137 1.390
SNO Nitrogen oxide sulfide 3 A' 792 532 -260 1.489
ONNO NO dimer 2 A1 239 368 129 0.650
ONNO NO dimer 3 A1 135 302 167 0.445
ONNO NO dimer 4 torsion A2 117 249 132 0.469
ONNO NO dimer 6 B2 429 691 262 0.621
INO Nitrosyl iodide 2 A' 216 503 287 0.429
INO Nitrosyl iodide 3 A' 470 233 -237 2.013