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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(2df,p)
Calculated values were scaled by 0.9577.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 312 112 0.642
C2H6O2S Dimethyl sulfone 20 B1 262 200 -62 1.309
CHONH2 formamide 12 torsion A" 289 167 -122 1.732
CH3SCH3+ dimethyl sulfide cation 15 B1 172 125 -47 1.371
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.542
CH3CH2CH2CH3 Butane 8 Ag 1151 817 -334 1.409
CH3CH2CH2CH3 Butane 36 Bu 271 3001 2730 0.090
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.667
CH2ClCHO chloroacetaldehyde 15 torsion A 27 53 26 0.510
CH2ClCHO chloroacetaldehyde 15 A" 59 176 117 0.335
C3F6 hexafluoropropene 21 A" 60 27 -33 2.185
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1017 -374 1.368
C3H6O Oxetane 18 B1 90 46 -43 1.936
HCNO fulminic acid 5 torsion Π 224 177 -47 1.265
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 674 -2405 4.569
P(CH3)3 trimethylphosphine 22 E 259 202 -57 1.280
C6H6 Benzvalene 10 A1 996 747 -249 1.334
H2CS- thioformaldehyde anion 4 B1 450 -67 -517 -6.667
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.310
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.699
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
CFCl2 dichlorofluoromethyl radical 2 A' 747 585 -162 1.277
CH3 Methyl radical 2 torsion A2" 606 455 -151 1.332
CH2OH Hydroxymethyl radical 9 torsion A 234 414 180 0.565
HCCN cyanomethylene 5 Π 129 -247 -376 -0.521
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.652
CH2Cl chloromethyl radical 4 B1 402 116 -286 3.473
BF3+ boron trifluoride cation 5 B2 1791 693 -1098 2.584
GaF3 Gallium trifluoride 4 E' 192 108 -84 1.783
BCl3+ Boron Trichloride cation 3 E' 1104 790 -314 1.398
AsSe Arsenic monoselenide 1 Σ 280 437 157 0.641
Li2O dilithium oxide 3 Πu 112 162 51 0.688
C3 carbon trimer 3 Πu 63 121 58 0.522
S3 Sulfur trimer 2 A1 281 598 317 0.470
SiH2D2 silane-d2 6 B1 2183 1551 -632 1.407
SiH2D2 silane-d2 8 B2 1601 2146 545 0.746
B4H10 Tetraborane(10) 10 A1 827 638 -189 1.296
B4H10 Tetraborane(10) 11 A1 785 569 -216 1.380
B4H10 Tetraborane(10) 12 A1 559 194 -365 2.876
B4H10 Tetraborane(10) 19 A2 662 396 -266 1.670
BH3PH3 borane phosphine 12 E 447 356 -91 1.255
B5H9 pentaborane9 13 B1 240 594 354 0.404
B5H9 pentaborane9 16 B2 1036 774 -262 1.338
B5H9 pentaborane9 18 B2 600 470 -130 1.276
B5H9 pentaborane9 22 E 1409 1020 -389 1.381
OPCl Phosphorus oxychloride 2 A' 308 490 182 0.628
OPCl Phosphorus oxychloride 3 A' 492 296 -196 1.664
H2OH2O water dimer 7 A' 143 216 73 0.662
H2OH2O water dimer 8 A' 103 151 48 0.684
H2OH2O water dimer 11 A" 108 164 56 0.660
H2OH2O water dimer 12 A" 88 -26 -114 -3.399
H2POH Phosphinous acid 9 A" 375 258 -117 1.453
Mg2 Magnesium diatomic 1 Σg 48 91 44 0.523
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.374
NH2NN+ hydrazoic acid, protonated 6 A' 489 282 -207 1.735
H2CNCN cyanamide, methylene 3 A' 2208 2964 756 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2244 623 0.722
C2H3NO Nitrosoethylene 11 A' 490 326 -164 1.503
SNO Nitrogen oxide sulfide 3 A' 792 492 -301 1.612
ONNO NO dimer 2 A1 239 404 165 0.592
ONNO NO dimer 3 A1 135 325 190 0.414
ONNO NO dimer 4 torsion A2 117 238 121 0.491
ONNO NO dimer 6 B2 429 727 298 0.590
AlNC Aluminum isocyanide 3 Π 100 73 -27 1.367
ZnCN Zinc monocyanide 3 Π 212 130 -82 1.625