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/cc-pVDZ
Calculated values were scaled by 0.9615.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 324 124 0.617
C2H6O2S Dimethyl sulfone 20 B1 262 199 -63 1.319
CHONH2 formamide 12 torsion A" 289 88 -201 3.276
CH3SCH3+ dimethyl sulfide cation 15 B1 172 118 -54 1.454
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.508
CH3CH2CH2CH3 Butane 8 Ag 1151 825 -326 1.396
CH3CH2CH2CH3 Butane 36 Bu 271 3020 2749 0.090
C3H6O 2-Propen-1-ol 24 A 188 112 -77 1.687
CHSNH2 thioformamide 12 A" 393 310 -83 1.266
C3F6 hexafluoropropene 21 A" 60 26 -34 2.281
CF3CHF2 pentafluoroethane 18 torsion A" 75 56 -19 1.343
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1028 -363 1.353
C3H6O Oxetane 18 B1 90 47 -42 1.898
HCNO fulminic acid 5 torsion Π 224 152 -72 1.472
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 659 -2419 4.670
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.306
C6H6 Benzvalene 10 A1 996 740 -256 1.346
H2CS- thioformaldehyde anion 4 B1 450 -100 -550 -4.511
SiF2+ Silicon difluoride cation 2 A1 350 255 -95 1.372
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.699
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
CH3 Methyl radical 2 torsion A2" 606 440 -166 1.378
CH2OH Hydroxymethyl radical 9 torsion A 234 424 190 0.551
HCCN cyanomethylene 5 Π 129 -251 -380 -0.513
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
CH2Cl chloromethyl radical 4 B1 402 -63 -465 -6.410
HClO4 perchloric acid 12 A" 191 147 -44 1.297
BF3+ boron trifluoride cation 5 B2 1791 640 -1151 2.799
CaBr2 Calcium dibromide 3 Πu 72 27 -45 2.653
OClO- Chlorine dioxide anion 2 A1 418 328 -90 1.273
BCl3+ Boron Trichloride cation 3 E' 1104 818 -286 1.350
C3O Tricarbon monoxide 5 Π 109 157 48 0.694
AsSe Arsenic monoselenide 1 Σ 280 405 125 0.691
SiC2 Silicon dicarbide 3 B2 196 92 -104 2.127
C3 carbon trimer 3 Πu 63 109 45 0.584
S3 Sulfur trimer 2 A1 281 591 310 0.476
SiH2D2 silane-d2 6 B1 2183 1548 -635 1.410
SiH2D2 silane-d2 8 B2 1601 2142 541 0.747
B4H10 Tetraborane(10) 10 A1 827 635 -192 1.303
B4H10 Tetraborane(10) 11 A1 785 567 -218 1.384
B4H10 Tetraborane(10) 12 A1 559 197 -362 2.837
B4H10 Tetraborane(10) 19 A2 662 394 -268 1.679
B5H9 pentaborane9 13 B1 240 590 350 0.407
B5H9 pentaborane9 16 B2 1036 766 -270 1.353
B5H9 pentaborane9 18 B2 600 467 -133 1.284
B5H9 pentaborane9 22 E 1409 1004 -405 1.403
OPCl Phosphorus oxychloride 2 A' 308 484 176 0.636
OPCl Phosphorus oxychloride 3 A' 492 292 -200 1.687
H2POH Phosphinous acid 9 A" 375 233 -142 1.608
Mg2 Magnesium diatomic 1 Σg 48 89 41 0.539
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.368
NH2NN+ hydrazoic acid, protonated 6 A' 489 353 -136 1.386
H2CNCN cyanamide, methylene 3 A' 2208 2976 768 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2256 635 0.718
C2H3NO Nitrosoethylene 11 A' 490 327 -163 1.498
SNO Nitrogen oxide sulfide 3 A' 792 497 -295 1.594
ONNO NO dimer 2 A1 239 411 172 0.582
ONNO NO dimer 3 A1 135 326 192 0.412
ONNO NO dimer 4 torsion A2 117 243 126 0.482
ONNO NO dimer 6 B2 429 729 300 0.588
AlNC Aluminum isocyanide 3 Π 100 76 -24 1.309