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 HSEh1PBE/6-31G*
Calculated values were scaled by 0.951.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.649
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.293
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.352
CH3COOH Acetic acid 18 torsion A" 93 73 -20 1.278
CH3OH Methyl alcohol 12 torsion A" 200 333 133 0.601
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 306 92 0.699
CHONH2 formamide 12 torsion A" 289 139 -150 2.076
CH3SCH3+ dimethyl sulfide cation 15 B1 172 119 -53 1.449
C2F6 hexafluoroethane 4 torsion A1u 68 47 -21 1.450
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -25 -112 -3.438
CH3COOCH3 methyl acetate 27 torsion A" 110 47 -63 2.354
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.542
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.406
CH3CH2CH2CH3 Butane 36 Bu 271 2991 2720 0.091
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.670
CH2ClCHO chloroacetaldehyde 15 A" 59 167 108 0.354
C3F6 hexafluoropropene 21 A" 60 21 -39 2.862
C5H8 Cyclopentene 18 torsion A' 254 143 -111 1.782
CF3CHF2 pentafluoroethane 18 torsion A" 75 58 -17 1.288
C6F6 hexafluorobenzene 7 B2g 719 507 -212 1.418
C4H6O2 2,3-Butanedione 21 torsion Bg 240 103 -137 2.338
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1016 -375 1.369
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.667
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.278
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.390
C3H6O Oxetane 18 B1 90 36 -54 2.521
C3O2 Carbon suboxide 7 Πu 61 114 53 0.534
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 670 -2409 4.597
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.302
C6H6 Benzvalene 10 A1 996 744 -252 1.338
H2CS- thioformaldehyde anion 4 B1 450 -91 -541 -4.948
NaOH sodium hydroxide 3 torsion Π 300 -145 -445 -2.067
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.334
CFCl2 dichlorofluoromethyl radical 2 A' 747 591 -156 1.264
C2H+ Ethynyl cation 3 Π 550 893 343 0.616
CH3 Methyl radical 2 torsion A2" 606 441 -166 1.376
CH2OH Hydroxymethyl radical 9 torsion A 234 423 189 0.553
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 150 -114 1.765
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 100 -258 3.581
HCCN cyanomethylene 5 Π 129 -295 -424 -0.436
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.643
C4H6 Methylenecyclopropane 17 B1 360 280 -80 1.284
CH2Cl chloromethyl radical 4 B1 402 109 -293 3.680
C2Cl2+ dichloroacetylene cation 5 Πu 233 179 -54 1.305
BF3+ boron trifluoride cation 5 B2 1791 686 -1105 2.612
BeBr2 Beryllium bromide 3 Πu 207 337 130 0.614
BCl3+ Boron Trichloride cation 3 E' 1104 798 -306 1.383
N2O3 Dinitrogen trioxide 9 torsion A" 63 142 79 0.445
C3O Tricarbon monoxide 5 Π 109 173 64 0.630
AsSe Arsenic monoselenide 1 Σ 280 403 123 0.694
C3 carbon trimer 3 Πu 63 136 72 0.467
S3 Sulfur trimer 2 A1 281 577 296 0.487
SiH2D2 silane-d2 6 B1 2183 1560 -623 1.399
SiH2D2 silane-d2 8 B2 1601 2158 557 0.742
ZnH2 Zinc hydride 3 Πu 633 492 -140 1.285
ClOO chloroperoxy radical 2 A' 414 290 -124 1.427
ClOO chloroperoxy radical 3 A' 201 129 -72 1.560
B4H10 Tetraborane(10) 10 A1 827 649 -178 1.275
B4H10 Tetraborane(10) 11 A1 785 568 -217 1.381
B4H10 Tetraborane(10) 12 A1 559 197 -362 2.832
B4H10 Tetraborane(10) 19 A2 662 394 -268 1.678
B4H10 Tetraborane(10) 36 B2 236 337 101 0.699
B5H9 pentaborane9 13 B1 240 599 359 0.400
B5H9 pentaborane9 16 B2 1036 768 -268 1.348
B5H9 pentaborane9 18 B2 600 474 -126 1.265
B5H9 pentaborane9 22 E 1409 1044 -365 1.350
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.637
OPCl Phosphorus oxychloride 3 A' 492 291 -201 1.692
H2OH2O water dimer 7 A' 143 229 86 0.625
H2OH2O water dimer 11 A" 108 165 57 0.653
H2OH2O water dimer 12 A" 88 30 -58 2.955
H2POH Phosphinous acid 9 A" 375 250 -125 1.499
Mg2 Magnesium diatomic 1 Σg 48 88 40 0.546
Al2 Aluminum diatomic 1 Σg 284 207 -77 1.370
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.386
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
NH2NN+ hydrazoic acid, protonated 6 A' 489 263 -226 1.860
H2CNCN cyanamide, methylene 3 A' 2208 2971 763 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2235 614 0.725
C2H3NO Nitrosoethylene 11 A' 490 329 -161 1.491
SNO Nitrogen oxide sulfide 3 A' 792 495 -298 1.602
ONNO NO dimer 2 A1 239 394 154 0.608
ONNO NO dimer 3 A1 135 320 186 0.420
ONNO NO dimer 4 torsion A2 117 233 116 0.501
ONNO NO dimer 6 B2 429 716 287 0.600
ZnCN Zinc monocyanide 3 Π 212 59 -153 3.619