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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 mPW1PW91/aug-cc-pVDZ
Calculated values were scaled by 0.9583.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.635
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.287
C4H10O Ethoxy ethane 20 A2 137 100 -37 1.369
CH3CONH2 Acetamide 20 A 259 199 -60 1.300
CH3COOH Acetic acid 18 torsion A" 93 61 -32 1.531
CH3OH Methyl alcohol 12 torsion A" 200 298 98 0.671
C2H6O2S Dimethyl sulfone 20 B1 262 191 -71 1.373
CH3SCH3+ dimethyl sulfide cation 15 B1 172 125 -47 1.374
CH3COOCH3 methyl acetate 27 torsion A" 110 23 -87 4.739
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.528
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.408
CH3CH2CH2CH3 Butane 36 Bu 271 3004 2733 0.090
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.726
C5H12 Pentane 23 A2 131 104 -27 1.261
C3F6 hexafluoropropene 21 A" 60 32 -28 1.900
C5H8 Cyclopentene 18 torsion A' 254 135 -119 1.880
C4H2 Diacetylene 7 Πg 482 205 -277 2.356
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1005 -386 1.383
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.669
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.282
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.416
C3H6O Oxetane 18 B1 90 34 -55 2.613
C3O2 Carbon suboxide 7 Πu 61 -46 -107 -1.326
HCNO fulminic acid 5 torsion Π 224 178 -46 1.261
CH3OC2H5 Ethane, methoxy- 29 A" 248 194 -54 1.279
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 661 -2417 4.654
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.315
C6H6 Benzvalene 10 A1 996 738 -258 1.350
H2CS- thioformaldehyde anion 4 B1 450 294 -156 1.531
C4N2 2-Butynedinitrile 7 Πg 263 203 -60 1.298
NaOH sodium hydroxide 3 torsion Π 300 129 -171 2.318
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.338
CFCl2 dichlorofluoromethyl radical 2 A' 747 596 -151 1.253
CH2OH Hydroxymethyl radical 9 torsion A 234 389 155 0.602
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 167 -97 1.585
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 101 -257 3.528
HCCN cyanomethylene 5 Π 129 -334 -463 -0.386
H2CCCCH2 Butatriene 16 B3g 330 174 -156 1.896
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.322
CH2Cl chloromethyl radical 4 B1 402 194 -208 2.072
HClO4 perchloric acid 12 A" 191 134 -57 1.429
BF3+ boron trifluoride cation 5 B2 1791 621 -1169 2.882
BCl3+ Boron Trichloride cation 3 E' 1104 795 -309 1.388
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.268
SiC2 Silicon dicarbide 3 B2 196 -69 -265 -2.850
C3 carbon trimer 3 Πu 63 -115 -179 -0.549
C4 Carbon tetramer 4 Πg 323 220 -103 1.470
S3 Sulfur trimer 2 A1 281 585 304 0.480
TiO2 Titanium dioxide 1 A1 959 335 -624 2.863
SiH2D2 silane-d2 6 B1 2183 1544 -639 1.414
SiH2D2 silane-d2 8 B2 1601 2137 536 0.749
GeF Germanium monofluoride 1 Σ 809 621 -188 1.302
ClOO chloroperoxy radical 2 A' 414 294 -120 1.406
ClOO chloroperoxy radical 3 A' 201 120 -82 1.683
B4H10 Tetraborane(10) 10 A1 827 636 -191 1.299
B4H10 Tetraborane(10) 11 A1 785 561 -224 1.399
B4H10 Tetraborane(10) 12 A1 559 202 -357 2.763
B4H10 Tetraborane(10) 19 A2 662 395 -267 1.677
Cl3- trichloride anion 2 Σu 327 259 -68 1.264
B5H9 pentaborane9 13 B1 240 597 357 0.402
B5H9 pentaborane9 16 B2 1036 768 -268 1.349
B5H9 pentaborane9 18 B2 600 465 -135 1.290
B5H9 pentaborane9 22 E 1409 1014 -395 1.390
OPCl Phosphorus oxychloride 2 A' 308 478 170 0.645
OPCl Phosphorus oxychloride 3 A' 492 286 -206 1.721
F3- trifluoride anion 2 Σu 550 430 -120 1.278
H2POH Phosphinous acid 9 A" 375 236 -140 1.592
Mg2 Magnesium diatomic 1 Σg 48 86 38 0.556
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.384
NH2NN+ hydrazoic acid, protonated 6 A' 489 320 -169 1.530
H2CNCN cyanamide, methylene 3 A' 2208 2971 763 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2235 614 0.725
C2H3NO Nitrosoethylene 11 A' 490 333 -157 1.473
SNO Nitrogen oxide sulfide 3 A' 792 492 -300 1.609
ONNO NO dimer 1 A1 1868 407 -1461 4.589
ONNO NO dimer 5 B2 1789 728 -1061 2.458
AlNC Aluminum isocyanide 3 Π 100 56 -44 1.797