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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 HSEh1PBE/aug-cc-pVDZ
Calculated values were scaled by 0.9622.

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 262 191 -71 1.372
CH3SCH3+ dimethyl sulfide cation 15 B1 172 125 -47 1.372
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.506
CH3CH2CH2CH3 Butane 8 Ag 1151 820 -331 1.403
CH3CH2CH2CH3 Butane 36 Bu 271 3012 2741 0.090
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.709
C3F6 hexafluoropropene 21 A" 60 32 -28 1.880
C4H2 Diacetylene 7 Πg 482 219 -263 2.203
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1009 -382 1.379
C3H6O Oxetane 18 B1 90 15 -75 6.189
C3O2 Carbon suboxide 7 Πu 61 -38 -99 -1.622
HCNO fulminic acid 5 torsion Π 224 173 -52 1.299
CH3OC2H5 Ethane, methoxy- 29 A" 248 197 -51 1.256
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 662 -2416 4.648
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 450 298 -152 1.513
SiF2+ Silicon difluoride cation 2 A1 350 260 -90 1.344
CH2OH Hydroxymethyl radical 9 torsion A 234 390 156 0.600
HCCN cyanomethylene 5 Π 129 -329 -458 -0.392
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
CH2Cl chloromethyl radical 4 B1 402 205 -197 1.962
HClO4 perchloric acid 12 A" 191 132 -59 1.450
BF3+ boron trifluoride cation 5 B2 1791 624 -1167 2.871
BCl3+ Boron Trichloride cation 3 E' 1104 803 -301 1.375
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.269
SiC2 Silicon dicarbide 3 B2 196 -50 -247 -3.896
C3 carbon trimer 3 Πu 63 -120 -183 -0.528
C4 Carbon tetramer 4 Πg 323 215 -108 1.504
S3 Sulfur trimer 2 A1 281 587 306 0.479
SiH2D2 silane-d2 6 B1 2183 1543 -640 1.415
SiH2D2 silane-d2 8 B2 1601 2135 534 0.750
GeF Germanium monofluoride 1 Σ 809 622 -187 1.300
B4H10 Tetraborane(10) 10 A1 827 636 -191 1.300
B4H10 Tetraborane(10) 11 A1 785 569 -216 1.379
B4H10 Tetraborane(10) 12 A1 559 204 -355 2.736
B4H10 Tetraborane(10) 19 A2 662 395 -267 1.674
Cl3- trichloride anion 2 Σu 327 259 -68 1.264
BH3PH3 borane phosphine 12 E 447 354 -93 1.263
B5H9 pentaborane9 13 B1 240 598 358 0.401
B5H9 pentaborane9 16 B2 1036 768 -268 1.348
B5H9 pentaborane9 18 B2 600 470 -130 1.278
B5H9 pentaborane9 22 E 1409 1012 -397 1.392
OPCl Phosphorus oxychloride 2 A' 308 478 170 0.645
OPCl Phosphorus oxychloride 3 A' 492 286 -206 1.723
H2OH2O water dimer 8 A' 103 156 53 0.662
H2OH2O water dimer 11 A" 108 158 50 0.685
H2OH2O water dimer 12 A" 88 129 41 0.680
F3- trifluoride anion 2 Σu 550 438 -112 1.256
H2POH Phosphinous acid 9 A" 375 235 -140 1.595
Mg2 Magnesium diatomic 1 Σg 48 88 41 0.541
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.379
NH2NN+ hydrazoic acid, protonated 6 A' 489 307 -182 1.592
H2CNCN cyanamide, methylene 3 A' 2208 2976 768 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2241 620 0.723
C2H3NO Nitrosoethylene 11 A' 490 335 -155 1.465
SNO Nitrogen oxide sulfide 3 A' 792 495 -297 1.601
ONNO NO dimer 2 A1 239 403 163 0.594
ONNO NO dimer 3 A1 135 312 177 0.431
ONNO NO dimer 4 torsion A2 117 222 105 0.527
ONNO NO dimer 6 B2 429 727 298 0.590
AlNC Aluminum isocyanide 3 Π 100 54 -46 1.840
ZnCN Zinc monocyanide 3 Π 212 168 -44 1.261