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 B1B95/cc-pVDZ
Calculated values were scaled by 0.9612.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.656
C4H10O Ethoxy ethane 12 A1 240 180 -60 1.332
C4H10O Ethoxy ethane 20 A2 137 99 -38 1.385
C4H10O Ethoxy ethane 28 B1 126 99 -27 1.278
CH3OH Methyl alcohol 12 torsion A" 200 325 125 0.615
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.341
C2H4+ Ethylene cation 4 torsion Au 84 -501 -585 -0.168
CHONH2 formamide 12 torsion A" 289 82 -207 3.521
CH3SCH3+ dimethyl sulfide cation 15 B1 172 114 -58 1.508
C2F6 hexafluoroethane 4 torsion A1u 68 42 -26 1.615
C3F8 perfluoropropane 9 A1 151 121 -30 1.249
C3F8 perfluoropropane 13 A2 276 199 -77 1.387
C3F8 perfluoropropane 19 B1 219 174 -45 1.258
CH3COOCH3 methyl acetate 26 torsion A" 136 52 -84 2.614
CH3COOCH3 methyl acetate 27 torsion A" 110 31 -79 3.557
CH3CH2CH2CH3 Butane 5 Ag 1442 404 -1038 3.574
CH3CH2CH2CH3 Butane 8 Ag 1151 824 -327 1.398
CH3CH2CH2CH3 Butane 36 Bu 271 3026 2755 0.090
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.693
CH2ClCHO chloroacetaldehyde 15 torsion A 27 62 35 0.439
CH2ClCHO chloroacetaldehyde 15 A" 59 178 119 0.332
CHSNH2 thioformamide 12 A" 393 313 -80 1.255
C3F6 hexafluoropropene 13 A' 289 231 -58 1.254
C3F6 hexafluoropropene 21 A" 60 28 -32 2.119
CH3CH2CHO Propanal 24 torsion A" 135 80 -55 1.691
C5H8 Cyclopentene 18 torsion A' 254 158 -96 1.610
CF3CHF2 pentafluoroethane 18 torsion A" 75 50 -25 1.497
NH2CN cyanamide 5 torsion A' 408 622 214 0.656
C4H6O2 2,3-Butanedione 21 torsion Bg 240 148 -92 1.617
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1028 -363 1.354
C6H4 Benzyne 24 B2 472 371 -101 1.274
C2H3NO3 Oxamic acid 3 A' 2600 3457 857 0.752
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.300
C2H3NO3 Oxamic acid 21 A" 162 75 -87 2.166
C3H6O Oxetane 18 B1 90 34 -55 2.612
HCNO fulminic acid 5 torsion Π 224 162 -62 1.380
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 659 -2420 4.675
C5H8 1,4-Pentadiene 16 A 137 284 147 0.482
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.302
C6H6 Benzvalene 10 A1 996 738 -258 1.349
H2CS- thioformaldehyde anion 4 B1 450 -151 -601 -2.971
NaOH sodium hydroxide 3 torsion Π 300 153 -147 1.960
SiF2+ Silicon difluoride cation 2 A1 350 253 -97 1.381
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 37 A 215 170 -45 1.263
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.312
CFCl2 dichlorofluoromethyl radical 2 A' 747 596 -151 1.253
CH3 Methyl radical 2 torsion A2" 606 420 -186 1.443
CH2OH Hydroxymethyl radical 9 torsion A 234 440 206 0.532
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 151 -113 1.752
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 100 -258 3.587
HCCN cyanomethylene 5 Π 129 -198 -327 -0.652
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
CHOCHCHCH3 2-Butenal 18 A' 230 184 -46 1.249
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.273
CH2Cl chloromethyl radical 4 B1 402 -121 -523 -3.316
HClO4 perchloric acid 12 A" 191 143 -48 1.338
BF3+ boron trifluoride cation 5 B2 1791 658 -1133 2.723
CaBr2 Calcium dibromide 3 Πu 72 28 -44 2.554
OClO- Chlorine dioxide anion 2 A1 418 326 -92 1.282
BCl3+ Boron Trichloride cation 3 E' 1104 819 -285 1.348
N2O3 Dinitrogen trioxide 9 torsion A" 63 152 89 0.415
C3O Tricarbon monoxide 5 Π 109 157 48 0.694
AsSe Arsenic monoselenide 1 Σ 280 409 129 0.685
SiC2 Silicon dicarbide 3 B2 196 138 -59 1.427
C3 carbon trimer 3 Πu 63 116 53 0.545
TiO Titanium monoxide 1 Σ 1000 -1885 -2885 -0.531
S3 Sulfur trimer 2 A1 281 585 304 0.480
SiH2D2 silane-d2 6 B1 2183 1547 -636 1.411
SiH2D2 silane-d2 8 B2 1601 2141 540 0.748
N(SiH3)3 trisilylamine 18 E' 190 150 -40 1.270
ClOO chloroperoxy radical 2 A' 414 309 -105 1.340
ClOO chloroperoxy radical 3 A' 201 126 -76 1.602
B4H10 Tetraborane(10) 10 A1 827 637 -190 1.298
B4H10 Tetraborane(10) 11 A1 785 569 -216 1.379
B4H10 Tetraborane(10) 12 A1 559 200 -359 2.788
B4H10 Tetraborane(10) 19 A2 662 383 -279 1.730
B5H9 pentaborane9 13 B1 240 581 341 0.413
B5H9 pentaborane9 16 B2 1036 771 -265 1.344
B5H9 pentaborane9 18 B2 600 468 -132 1.283
B5H9 pentaborane9 22 E 1409 1010 -399 1.396
OPCl Phosphorus oxychloride 2 A' 308 485 177 0.635
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.680
H2OH2O water dimer 11 A" 108 170 62 0.636
H2OH2O water dimer 12 A" 88 66 -22 1.331
H2POH Phosphinous acid 9 A" 375 234 -142 1.606
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.373
NH2NN+ hydrazoic acid, protonated 6 A' 489 366 -123 1.336
H2CNCN cyanamide, methylene 3 A' 2208 2979 771 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2261 640 0.717
C2H3NO Nitrosoethylene 11 A' 490 323 -167 1.517
SNO Nitrogen oxide sulfide 3 A' 792 494 -298 1.603
ONNO NO dimer 2 A1 239 404 164 0.593
ONNO NO dimer 3 A1 135 331 196 0.407
ONNO NO dimer 4 torsion A2 117 240 123 0.488
ONNO NO dimer 6 B2 429 721 292 0.595
AlNC Aluminum isocyanide 3 Π 100 79 -21 1.272