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 wB97X-D/6-311G**
Calculated values were scaled by 0.9565.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.688
C4H10O Ethoxy ethane 20 A2 137 70 -67 1.959
CH3COOH Acetic acid 18 torsion A" 93 -88 -181 -1.060
CH3OH Methyl alcohol 12 torsion A" 200 317 117 0.631
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.260
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 309 95 0.693
C2H4+ Ethylene cation 4 torsion Au 84 -427 -512 -0.197
CH3CHO+ acetaldehyde cation 15 A" 145 91 -54 1.595
CH2I2 Diiodomethane 3 A1 704 478 -226 1.473
CH2I2 Diiodomethane 4 A1 285 116 -169 2.451
CH2I2 Diiodomethane 7 B1 896 701 -195 1.278
CH2I2 Diiodomethane 9 B2 738 582 -156 1.269
CH3SCH3+ dimethyl sulfide cation 15 B1 172 114 -58 1.504
CH3CH(CH3)CH3 Isobutane 24 E 280 223 -57 1.256
C3F8 perfluoropropane 13 A2 276 220 -56 1.257
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 27 -48 2.730
CH3COCH2CH3 2-Butanone 32 torsion A" 106 20 -86 5.271
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -117 -204 -0.743
CH3COOCH3 methyl acetate 26 torsion A" 136 104 -32 1.305
CH3COOCH3 methyl acetate 27 torsion A" 110 -107 -217 -1.026
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.270
CH3CH2CH2Br n-propyl bromide 27 torsion A" 133 100 -33 1.334
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.654
CH2ClCHO chloroacetaldehyde 15 torsion A 27 50 23 0.536
CH2ClCHO chloroacetaldehyde 15 A" 59 149 90 0.395
C5H12 Pentane 23 A2 131 87 -44 1.502
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 torsion A2 193 132 -61 1.466
C3F6 hexafluoropropene 21 A" 60 26 -34 2.270
C4H8O2 1,4-Dioxane 19 Au 288 227 -61 1.270
C5H8 Cyclopentene 18 torsion A' 254 156 -98 1.633
CF3CHF2 pentafluoroethane 18 torsion A" 75 59 -16 1.280
CH3CHFCH3 2-Fluoropropane 27 A" 243 190 -53 1.281
C4H6O2 2,3-Butanedione 16 torsion Au 48 -58 -106 -0.827
C4H6O2 2,3-Butanedione 21 torsion Bg 240 -34 -274 -7.006
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1005 -386 1.384
C5H12 Propane, 2,2-dimethyl- 12 T1 203 331 128 0.614
C2H3NO3 Oxamic acid 3 A' 2600 3476 876 0.748
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.470
C3H6O Oxetane 18 B1 90 33 -57 2.747
CH3OC2H5 Ethane, methoxy- 29 A" 248 190 -58 1.308
CH3COF Acetyl fluoride 15 torsion A" 123 41 -82 2.998
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 668 -2411 4.610
C5H8 1,4-Pentadiene 16 A 137 277 140 0.495
C5H8 1,4-Pentadiene 17 torsion A 102 69 -33 1.482
C5H8 1,4-Pentadiene 17 torsion A 102 69 -33 1.482
C5H8 1,4-Pentadiene 33 torsion B 331 89 -242 3.705
C6H6 Benzvalene 10 A1 996 741 -255 1.344
C6H10 2-Hexyne 41 A" 88 46 -42 1.904
C5H8O Methyl cyclopropyl ketone 35 A" 125 72 -53 1.740
H2CS- thioformaldehyde anion 4 B1 450 141 -309 3.189
NaOH sodium hydroxide 3 torsion Π 300 218 -82 1.375
ZnO zinc monoxide 1 Σ 720 537 -183 1.341
SiF2+ Silicon difluoride cation 2 A1 350 273 -77 1.283
CFCl2 dichlorofluoromethyl radical 2 A' 747 587 -160 1.272
C2H+ Ethynyl cation 3 Π 550 919 370 0.598
CH3OO methylperoxy radical 12 torsion A" 170 121 -49 1.408
CH3 Methyl radical 2 torsion A2" 606 480 -127 1.265
CH2OH Hydroxymethyl radical 9 torsion A 234 423 189 0.553
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 862 -274 1.318
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 129 -135 2.050
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 77 -281 4.633
HCCN cyanomethylene 5 Π 129 -254 -382 -0.508
CHCl2 dichloromethyl radical 4 A' 190 298 108 0.637
C4H6 Methylenecyclopropane 17 B1 360 280 -80 1.285
CH2Cl chloromethyl radical 4 B1 402 137 -265 2.933
BF3+ boron trifluoride cation 5 B2 1791 623 -1168 2.877
CaBr2 Calcium dibromide 3 Πu 72 30 -42 2.418
ZnF Zinc monofluoride 1 Σ 616 442 -174 1.392
ZnCl Zinc monochloride 1 Σ 388 268 -119 1.445
OClO- Chlorine dioxide anion 2 A1 418 333 -85 1.257
BCl3+ Boron Trichloride cation 3 E' 1104 770 -333 1.433
N2O3 Dinitrogen trioxide 9 torsion A" 63 142 79 0.444
AsSe Arsenic monoselenide 1 Σ 280 412 132 0.679
SiC2 Silicon dicarbide 3 B2 196 120 -76 1.630
S3 Sulfur trimer 2 A1 281 576 295 0.488
H3O+ hydronium cation 2 A1 954 745 -209 1.281
Br3- tribromide anion 2 Σu 214 145 -69 1.474
GeF Germanium monofluoride 1 Σ 809 632 -177 1.280
FOO Dioxygen monofluoride radical 2 A' 579 351 -228 1.651
FOO Dioxygen monofluoride radical 3 A' 376 189 -187 1.989
ClOO chloroperoxy radical 2 A' 414 239 -175 1.733
ClOO chloroperoxy radical 3 A' 201 129 -73 1.564
Cl3- trichloride anion 2 Σu 327 190 -137 1.722
B5H9 pentaborane9 13 B1 240 585 345 0.410
B5H9 pentaborane9 16 B2 1036 782 -254 1.325
B5H9 pentaborane9 18 B2 600 476 -124 1.262
B5H9 pentaborane9 22 E 1409 1035 -374 1.361
OPCl Phosphorus oxychloride 2 A' 308 476 168 0.647
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.644
H2OH2O water dimer 11 A" 108 160 52 0.675
H2POH Phosphinous acid 9 A" 375 267 -109 1.407
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.366
ZnCH3 Zinc monomethyl 3 A1 445 350 -95 1.272
ZnCH3 Zinc monomethyl 6 E 315 576 261 0.547
NH2NN+ hydrazoic acid, protonated 6 A' 489 215 -274 2.271
H2CNCN cyanamide, methylene 3 A' 2208 2949 741 0.749
H2CNCN cyanamide, methylene 4 A' 1621 2258 637 0.718
C2H3NO Nitrosoethylene 11 A' 490 337 -153 1.453
SNO Nitrogen oxide sulfide 3 A' 792 502 -290 1.578