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
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.293
C4H10O Ethoxy ethane 20 A2 137 99 -38 1.379
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
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