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 M06-2X/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH2I2 Diiodomethane 3 A1 704 511 -193 1.377
CH2I2 Diiodomethane 4 A1 285 122 -163 2.344
CH2I2 Diiodomethane 7 B1 896 738 -158 1.214
CH3CH2CH2CH3 Butane 5 Ag 1442 433 -1009 3.327
CH3CH2CH2CH3 Butane 8 Ag 1151 860 -291 1.338
CH3CH2CH2CH3 Butane 30 Bu 1461 3060 1599 0.477
CH3CH2CH2CH3 Butane 36 Bu 271 3139 2868 0.086
C3F6 hexafluoropropene 21 A" 60 45 -15 1.325
C3O2 Carbon suboxide 7 Πu 61 31 -30 1.993
HCNO fulminic acid 5 torsion Π 224 406 182 0.552
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 716 -2363 4.298
H2CS- thioformaldehyde anion 4 B1 450 295 -155 1.525
LiOH lithium hydroxide 1 Σ 3688 4089 402 0.902
LiOH lithium hydroxide 3 Π 257 392 135 0.655
CFCl2 dichlorofluoromethyl radical 2 A' 747 616 -131 1.213
C2H5 Ethyl radical 9 A' 528 433 -95 1.218
CH3 Methyl radical 2 torsion A2" 606 438 -169 1.385
CH2Cl chloromethyl radical 4 B1 402 -100 -502 -4.037
CaBr2 Calcium dibromide 3 Πu 72 34 -38 2.147
BCl3+ Boron Trichloride cation 3 E' 1104 701 -403 1.574
SiC2 Silicon dicarbide 3 B2 196 95 -101 2.068
C3 carbon trimer 3 Πu 63 96 32 0.663
S3 Sulfur trimer 2 A1 281 649 368 0.433
NI3 Nitrogen triiodide 3 E 354 623 269 0.569
SiH2D2 silane-d2 6 B1 2183 1632 -551 1.337
SiH2D2 silane-d2 8 B2 1601 2259 658 0.709
B5H9 pentaborane9 13 B1 240 624 384 0.384
B5H9 pentaborane9 16 B2 1036 819 -217 1.264
B5H9 pentaborane9 18 B2 600 496 -104 1.210
B5H9 pentaborane9 22 E 1409 1086 -323 1.298
OPCl Phosphorus oxychloride 2 A' 308 516 208 0.597
OPCl Phosphorus oxychloride 3 A' 492 315 -177 1.560
CHFCl Chlorofluoromethyl radical 6 A 540 413 -127 1.307
H2CNCN cyanamide, methylene 3 A' 2208 3103 895 0.712
H2CNCN cyanamide, methylene 4 A' 1621 2384 763 0.680
C2H3NO Nitrosoethylene 11 A' 490 360 -130 1.362
SNO Nitrogen oxide sulfide 3 A' 792 505 -287 1.569
ONNO NO dimer 2 A1 239 450 210 0.532
ONNO NO dimer 3 A1 135 368 233 0.366
ONNO NO dimer 4 torsion A2 117 232 115 0.505
ONNO NO dimer 6 B2 429 811 382 0.529
INO Nitrosyl iodide 2 A' 216 536 320 0.403
INO Nitrosyl iodide 3 A' 470 256 -214 1.835