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 B3PW91/6-31G(2df,p)
Calculated values were scaled by 0.9614.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.633
C4H10O Ethoxy ethane 12 A1 240 184 -56 1.305
C4H10O Ethoxy ethane 20 A2 137 103 -34 1.331
CH3CONH2 Acetamide 20 A 259 169 -89 1.528
CH3COOH Acetic acid 18 torsion A" 93 74 -19 1.254
CH3OH Methyl alcohol 12 torsion A" 200 311 111 0.643
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.305
C2H4+ Ethylene cation 4 torsion Au 84 -455 -539 -0.185
CHONH2 formamide 12 torsion A" 289 169 -120 1.712
CH3SCH3+ dimethyl sulfide cation 15 B1 172 123 -49 1.401
C3F8 perfluoropropane 13 A2 276 209 -67 1.319
CH3CH2CH2CH3 Butane 5 Ag 1442 405 -1037 3.559
CH3CH2CH2CH3 Butane 8 Ag 1151 814 -337 1.414
CH3CH2CH2CH3 Butane 36 Bu 271 2999 2728 0.090
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.681
CH2ClCHO chloroacetaldehyde 15 A" 59 173 114 0.340
CH3OCHO methyl formate 18 torsion A" 130 104 -26 1.250
C3F6 hexafluoropropene 21 A" 60 27 -33 2.252
C5H8 Cyclopentene 18 torsion A' 254 133 -121 1.910
C4H6O2 2,3-Butanedione 21 torsion Bg 240 101 -139 2.370
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1011 -380 1.376
C6H4 Benzyne 24 B2 472 349 -123 1.351
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.682
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.316
C3H6O Oxetane 18 B1 90 61 -29 1.467
HCNO fulminic acid 5 torsion Π 224 120 -104 1.871
Zn(CH3)2 dimethyl zinc 11 E' 134 99 -35 1.349
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 672 -2407 4.585
P(CH3)3 trimethylphosphine 22 E 259 203 -56 1.279
C6H6 Benzvalene 10 A1 996 745 -251 1.337
H2CS- thioformaldehyde anion 4 B1 450 -82 -532 -5.460
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.310
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
CFCl2 dichlorofluoromethyl radical 2 A' 747 577 -170 1.294
CH3OO methylperoxy radical 12 torsion A" 170 124 -46 1.368
CH3 Methyl radical 2 torsion A2" 606 452 -154 1.342
CH2OH Hydroxymethyl radical 9 torsion A 234 421 187 0.555
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 861 -275 1.320
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 149 -115 1.773
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 100 -258 3.592
HCCN cyanomethylene 5 Π 129 -241 -370 -0.534
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.654
CH2Cl chloromethyl radical 4 B1 402 104 -298 3.855
BF3+ boron trifluoride cation 5 B2 1791 749 -1042 2.391
GaF3 Gallium trifluoride 4 E' 192 109 -83 1.765
CaF2 Calcium difluoride 2 A1 120 93 -27 1.295
BCl3+ Boron Trichloride cation 3 E' 1104 798 -305 1.383
N2O3 Dinitrogen trioxide 9 torsion A" 63 143 80 0.440
AsSe Arsenic monoselenide 1 Σ 280 435 155 0.644
C3 carbon trimer 3 Πu 63 128 65 0.495
S3 Sulfur trimer 2 A1 281 591 310 0.475
TiO2 Titanium dioxide 1 A1 959 341 -618 2.812
SiH2D2 silane-d2 6 B1 2183 1557 -626 1.402
SiH2D2 silane-d2 8 B2 1601 2154 553 0.743
ZnH2 Zinc hydride 3 Πu 633 391 -242 1.618
ClOO chloroperoxy radical 3 A' 201 87 -114 2.310
B4H10 Tetraborane(10) 10 A1 827 639 -188 1.293
B4H10 Tetraborane(10) 11 A1 785 561 -224 1.400
B4H10 Tetraborane(10) 12 A1 559 195 -364 2.865
B4H10 Tetraborane(10) 19 A2 662 398 -264 1.663
B5H9 pentaborane9 13 B1 240 597 357 0.402
B5H9 pentaborane9 16 B2 1036 775 -261 1.336
B5H9 pentaborane9 18 B2 600 465 -135 1.289
B5H9 pentaborane9 22 E 1409 1026 -383 1.374
OPCl Phosphorus oxychloride 2 A' 308 486 178 0.634
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.676
H2OH2O water dimer 7 A' 143 206 63 0.695
H2OH2O water dimer 8 A' 103 155 52 0.664
H2OH2O water dimer 11 A" 108 168 60 0.643
H2OH2O water dimer 12 A" 88 55 -33 1.599
H2POH Phosphinous acid 9 A" 375 258 -117 1.454
Mg2 Magnesium diatomic 1 Σg 48 87 39 0.552
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.379
ZnCH3 Zinc monomethyl 6 E 315 574 259 0.549
NH2NN+ hydrazoic acid, protonated 6 A' 489 287 -202 1.706
H2CNCN cyanamide, methylene 3 A' 2208 2964 756 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2231 610 0.726
C2H3NO Nitrosoethylene 11 A' 490 325 -165 1.509
SNO Nitrogen oxide sulfide 3 A' 792 491 -301 1.614
ONNO NO dimer 1 A1 1868 404 -1464 4.627
ONNO NO dimer 5 B2 1789 714 -1075 2.505
AlNC Aluminum isocyanide 3 Π 100 75 -25 1.327
ZnCN Zinc monocyanide 3 Π 212 129 -83 1.638