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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/aug-cc-pVDZ
Calculated values were scaled by 0.9579.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.645
C4H10O Ethoxy ethane 12 A1 240 182 -58 1.318
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.359
C4H10O Ethoxy ethane 28 B1 126 100 -26 1.258
CH3COOH Acetic acid 18 torsion A" 93 70 -23 1.319
CH3OH Methyl alcohol 12 torsion A" 200 300 100 0.668
C2H6O2S Dimethyl sulfone 20 B1 262 186 -76 1.407
CH3SCH3+ dimethyl sulfide cation 15 B1 172 119 -53 1.448
C3F8 perfluoropropane 13 A2 276 205 -71 1.344
CH3COOCH3 methyl acetate 26 torsion A" 136 70 -66 1.945
CH3COOCH3 methyl acetate 27 torsion A" 110 39 -71 2.798
CH3CH2CH2CH3 Butane 5 Ag 1442 402 -1040 3.584
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.410
CH3CH2CH2CH3 Butane 36 Bu 271 3010 2739 0.090
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.730
C5H12 Pentane 23 A2 131 103 -28 1.272
C3F6 hexafluoropropene 21 A" 60 32 -28 1.896
C5H8 Cyclopentene 18 torsion A' 254 142 -112 1.786
CH3CHFCH3 2-Fluoropropane 27 A" 243 194 -49 1.255
C4H6O2 2,3-Butanedione 21 torsion Bg 240 152 -88 1.584
C4H2 Diacetylene 7 Πg 482 197 -285 2.441
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1008 -383 1.380
C6H4 Benzyne 24 B2 472 364 -108 1.298
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.682
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 250 -78 1.313
C2H3NO3 Oxamic acid 21 A" 162 71 -91 2.290
C3H6O Oxetane 18 B1 90 -29 -118 -3.144
C3O2 Carbon suboxide 7 Πu 61 -46 -107 -1.322
CH3OC2H5 Ethane, methoxy- 29 A" 248 196 -52 1.268
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 659 -2420 4.673
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.311
C6H6 Benzvalene 10 A1 996 736 -260 1.353
H2CS- thioformaldehyde anion 4 B1 450 290 -160 1.552
C4N2 2-Butynedinitrile 7 Πg 263 206 -57 1.277
SiF2+ Silicon difluoride cation 2 A1 350 257 -93 1.363
CFCl2 dichlorofluoromethyl radical 2 A' 747 595 -152 1.256
CH2OH Hydroxymethyl radical 9 torsion A 234 404 170 0.579
HCCN cyanomethylene 5 Π 129 -289 -418 -0.446
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.324
CH2Cl chloromethyl radical 4 B1 402 192 -210 2.094
LiCl lithium chloride 1 Σ 634 -926 -1560 -0.685
HClO4 perchloric acid 12 A" 191 130 -61 1.474
BF3+ boron trifluoride cation 5 B2 1791 649 -1141 2.758
LiF lithium fluoride 1 Σ 896 655 -241 1.369
BCl3+ Boron Trichloride cation 3 E' 1104 801 -303 1.378
N2O3 Dinitrogen trioxide 9 torsion A" 63 140 77 0.450
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.270
AsSe Arsenic monoselenide 1 Σ 280 404 124 0.693
SiC2 Silicon dicarbide 3 B2 196 92 -104 2.130
C3 carbon trimer 3 Πu 63 -122 -185 -0.521
C4 Carbon tetramer 4 Πg 323 225 -98 1.437
S3 Sulfur trimer 2 A1 281 583 302 0.482
SiH2D2 silane-d2 6 B1 2183 1541 -642 1.416
SiH2D2 silane-d2 8 B2 1601 2133 532 0.751
N(SiH3)3 trisilylamine 18 E' 190 147 -43 1.291
GeF Germanium monofluoride 1 Σ 809 622 -187 1.301
C5H6N+ Pyridinium 6 A1 1490 1180 -310 1.263
C5H6N+ Pyridinium 19 B1 667 516 -151 1.293
ClOO chloroperoxy radical 2 A' 414 291 -122 1.420
ClOO chloroperoxy radical 3 A' 201 114 -88 1.772
Cl3- trichloride anion 2 Σu 327 251 -76 1.305
BH3PH3 borane phosphine 12 E 447 354 -93 1.261
OPCl Phosphorus oxychloride 2 A' 308 480 172 0.642
OPCl Phosphorus oxychloride 3 A' 492 287 -205 1.712
F3- trifluoride anion 2 Σu 550 411 -139 1.337
H2POH Phosphinous acid 9 A" 375 239 -136 1.571
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.388
NH2NN+ hydrazoic acid, protonated 6 A' 489 324 -165 1.507
H2CNCN cyanamide, methylene 3 A' 2208 2971 763 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2240 619 0.724
C2H3NO Nitrosoethylene 11 A' 490 328 -162 1.493
SNO Nitrogen oxide sulfide 3 A' 792 491 -302 1.614
ONNO NO dimer 2 A1 239 397 157 0.603
ONNO NO dimer 3 A1 135 329 195 0.409
ONNO NO dimer 4 torsion A2 117 219 102 0.535
ONNO NO dimer 6 B2 429 720 291 0.596
AlNC Aluminum isocyanide 3 Π 100 57 -43 1.762
ZnCN Zinc monocyanide 3 Π 212 167 -45 1.271