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 B3LYP/6-31G**
Calculated values were scaled by 0.9608.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.638
CH3CONH2 Acetamide 20 A 259 106 -153 2.446
CH3OH Methyl alcohol 12 torsion A" 200 323 123 0.619
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.272
C2H4+ Ethylene cation 4 torsion Au 84 -447 -531 -0.188
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.293
C4H10O Ethoxy ethane 20 A2 137 99 -38 1.379
CHONH2 formamide 12 torsion A" 289 158 -131 1.831
CH3SCH3+ dimethyl sulfide cation 15 B1 172 113 -59 1.516
CH3COCl Acetyl Chloride 15 torsion A" 166 130 -36 1.274
C2F6 hexafluoroethane 4 torsion A1u 68 45 -23 1.510
C3F8 perfluoropropane 13 A2 276 210 -66 1.313
CH3COOCH3 methyl acetate 27 torsion A" 110 44 -66 2.497
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.539
CH3CH2CH2CH3 Butane 8 Ag 1151 811 -340 1.420
CH3CH2CH2CH3 Butane 36 Bu 271 2989 2718 0.091
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.682
CH2ClCHO chloroacetaldehyde 15 torsion A 27 45 18 0.600
CH2ClCHO chloroacetaldehyde 15 A" 59 162 103 0.365
C3F6 hexafluoropropene 21 A" 60 20 -40 3.014
C5H8 Cyclopentene 18 torsion A' 254 134 -120 1.894
CF3CHF2 pentafluoroethane 18 torsion A" 75 58 -17 1.285
C6F6 hexafluorobenzene 7 B2g 719 501 -218 1.434
C4H6O2 2,3-Butanedione 21 torsion Bg 240 101 -139 2.380
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 999 -392 1.392
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.678
C2H3NO3 Oxamic acid 3 A' 2600 3462 862 0.751
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.260
C2H3NO3 Oxamic acid 16 A" 984 784 -200 1.255
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.410
C3H6O Oxetane 18 B1 90 61 -29 1.480
C3O2 Carbon suboxide 7 Πu 61 124 63 0.491
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 668 -2411 4.610
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
P(CH3)3 trimethylphosphine 22 E 259 200 -59 1.296
C6H6 Benzvalene 10 A1 996 743 -253 1.340
C2F2 difluoroacetylene 4 Πg 270 194 -76 1.389
H2CS- thioformaldehyde anion 4 B1 450 -140 -590 -3.208
SiF2+ Silicon difluoride cation 2 A1 350 279 -71 1.254
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.689
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
CFCl2 dichlorofluoromethyl radical 2 A' 747 573 -174 1.303
CH3OO methylperoxy radical 12 torsion A" 170 129 -41 1.321
CH3 Methyl radical 2 torsion A2" 606 444 -162 1.365
CH2OH Hydroxymethyl radical 9 torsion A 234 422 188 0.554
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 151 -113 1.754
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 102 -256 3.524
HCCN cyanomethylene 5 Π 129 -266 -395 -0.484
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.274
CH2Cl chloromethyl radical 4 B1 402 -41 -443 -9.798
HClO4 perchloric acid 12 A" 191 131 -60 1.455
BF3+ boron trifluoride cation 5 B2 1791 746 -1044 2.399
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.253
SF4 Sulfur tetrafluoride 4 A1 228 181 -47 1.256
BeBr2 Beryllium bromide 3 Πu 207 342 135 0.606
OClO- Chlorine dioxide anion 2 A1 418 325 -93 1.288
BCl3+ Boron Trichloride cation 3 E' 1104 792 -312 1.393
N2O3 Dinitrogen trioxide 9 torsion A" 63 141 78 0.446
SF5 Sulfur pentafluoride 9 E 387 306 -82 1.267
C3O Tricarbon monoxide 5 Π 109 189 80 0.578
SiC2 Silicon dicarbide 3 B2 196 68 -128 2.890
C3 carbon trimer 3 Πu 63 178 114 0.357
S3 Sulfur trimer 2 A1 281 555 274 0.506
SiH2D2 silane-d2 6 B1 2183 1563 -620 1.397
SiH2D2 silane-d2 8 B2 1601 2162 561 0.740
H3O+ hydronium cation 2 A1 954 754 -200 1.266
ZnH2 Zinc hydride 3 Πu 633 485 -147 1.304
ClOO chloroperoxy radical 2 A' 414 300 -113 1.378
ClOO chloroperoxy radical 3 A' 201 122 -80 1.656
B4H10 Tetraborane(10) 10 A1 827 650 -177 1.273
B4H10 Tetraborane(10) 11 A1 785 539 -246 1.455
B4H10 Tetraborane(10) 12 A1 559 205 -354 2.730
B4H10 Tetraborane(10) 19 A2 662 405 -257 1.633
B4H10 Tetraborane(10) 36 B2 236 348 112 0.678
B5H9 pentaborane9 13 B1 240 608 368 0.395
B5H9 pentaborane9 16 B2 1036 777 -259 1.333
B5H9 pentaborane9 18 B2 600 457 -143 1.313
B5H9 pentaborane9 22 E 1409 1056 -353 1.334
OPCl Phosphorus oxychloride 2 A' 308 464 156 0.663
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.738
H2OH2O water dimer 7 A' 143 211 68 0.679
H2OH2O water dimer 11 A" 108 167 59 0.646
H2OH2O water dimer 12 A" 88 35 -53 2.548
H2POH Phosphinous acid 9 A" 375 243 -132 1.545
CHFCl Chlorofluoromethyl radical 6 A 540 385 -155 1.402
ZnCH3 Zinc monomethyl 6 E 315 595 280 0.529
NH2NN+ hydrazoic acid, protonated 6 A' 489 197 -292 2.485
H2CNCN cyanamide, methylene 3 A' 2208 2965 757 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2224 603 0.729
C2H3NO Nitrosoethylene 11 A' 490 333 -157 1.474
SNO Nitrogen oxide sulfide 3 A' 792 490 -302 1.617
ONNO NO dimer 2 A1 239 390 151 0.613
ONNO NO dimer 3 A1 135 303 169 0.443
ONNO NO dimer 4 torsion A2 117 233 116 0.502
ONNO NO dimer 6 B2 429 692 263 0.620
ZnCN Zinc monocyanide 3 Π 212 49 -163 4.286