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 B3LYPultrafine/6-31G*
Calculated values were scaled by 0.958.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.636
C4H10O Ethoxy ethane 12 A1 240 184 -56 1.303
C4H10O Ethoxy ethane 20 A2 137 97 -40 1.415
CH3CONH2 Acetamide 20 A 259 130 -129 1.998
CH3OH Methyl alcohol 12 torsion A" 200 331 131 0.604
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.301
C2H4+ Ethylene cation 4 torsion Au 84 -417 -502 -0.201
CHONH2 formamide 12 torsion A" 289 79 -210 3.656
CH3SCH3+ dimethyl sulfide cation 15 B1 172 111 -61 1.555
C2F6 hexafluoroethane 4 torsion A1u 68 50 -18 1.361
C3F8 perfluoropropane 13 A2 276 210 -66 1.316
CH3COOCH3 methyl acetate 27 torsion A" 110 54 -56 2.029
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.546
CH3CH2CH2CH3 Butane 8 Ag 1151 812 -339 1.417
CH3CH2CH2CH3 Butane 36 Bu 271 2980 2709 0.091
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.692
CH2ClCHO chloroacetaldehyde 15 torsion A 27 48 21 0.563
CH2ClCHO chloroacetaldehyde 15 A" 59 160 101 0.369
CHSNH2 thioformamide 12 A" 393 313 -80 1.257
C3F6 hexafluoropropene 21 A" 60 29 -31 2.079
C5H8 Cyclopentene 18 torsion A' 254 135 -119 1.882
NH2CN cyanamide 5 torsion A' 408 584 176 0.699
C4H6O2 2,3-Butanedione 21 torsion Bg 240 105 -135 2.288
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1001 -390 1.389
C2H3NO3 Oxamic acid 3 A' 2600 3445 845 0.755
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.271
C2H3NO3 Oxamic acid 16 A" 984 783 -201 1.256
C2H3NO3 Oxamic acid 21 A" 162 64 -98 2.529
C3H6O Oxetane 18 B1 90 68 -22 1.322
C3O2 Carbon suboxide 7 Πu 61 124 63 0.492
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 667 -2412 4.615
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
P(CH3)3 trimethylphosphine 22 E 259 195 -64 1.327
C6H6 Benzvalene 10 A1 996 740 -256 1.345
C2F2 difluoroacetylene 4 Πg 270 194 -76 1.394
H2CS- thioformaldehyde anion 4 B1 450 -164 -614 -2.748
SiF2+ Silicon difluoride cation 2 A1 350 279 -71 1.255
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.679
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.323
CFCl2 dichlorofluoromethyl radical 2 A' 747 572 -175 1.307
CH3OO methylperoxy radical 12 torsion A" 170 135 -35 1.261
CH3 Methyl radical 2 torsion A2" 606 434 -172 1.397
C4H9N Cyclobutylamine 21 A' 174 137 -37 1.268
CH2OH Hydroxymethyl radical 9 torsion A 234 432 198 0.542
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 155 -109 1.707
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 103 -255 3.483
HCCN cyanomethylene 5 Π 129 -278 -407 -0.464
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.278
CH2Cl chloromethyl radical 4 B1 402 -98 -500 -4.116
HClO4 perchloric acid 12 A" 191 150 -41 1.274
BF3+ boron trifluoride cation 5 B2 1791 745 -1046 2.405
SF4 Sulfur tetrafluoride 4 A1 228 182 -46 1.256
BeBr2 Beryllium bromide 3 Πu 207 341 134 0.608
OClO- Chlorine dioxide anion 2 A1 418 323 -95 1.294
BCl3+ Boron Trichloride cation 3 E' 1104 790 -314 1.397
N2O3 Dinitrogen trioxide 9 torsion A" 63 140 77 0.451
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.268
C3O Tricarbon monoxide 5 Π 109 188 79 0.579
SiC2 Silicon dicarbide 3 B2 196 68 -129 2.899
C3 carbon trimer 3 Πu 63 177 114 0.357
S3 Sulfur trimer 2 A1 281 553 272 0.508
SiH2D2 silane-d2 6 B1 2183 1570 -613 1.390
SiH2D2 silane-d2 8 B2 1601 2173 572 0.737
ZnH2 Zinc hydride 3 Πu 633 497 -136 1.274
ClOO chloroperoxy radical 2 A' 414 298 -116 1.388
ClOO chloroperoxy radical 3 A' 201 123 -79 1.643
B4H10 Tetraborane(10) 10 A1 827 658 -169 1.256
B4H10 Tetraborane(10) 11 A1 785 535 -250 1.466
B4H10 Tetraborane(10) 12 A1 559 216 -343 2.593
B4H10 Tetraborane(10) 19 A2 662 403 -259 1.645
B4H10 Tetraborane(10) 36 B2 236 348 112 0.678
B5H9 pentaborane9 13 B1 240 598 358 0.401
B5H9 pentaborane9 16 B2 1036 769 -267 1.346
B5H9 pentaborane9 18 B2 600 456 -144 1.316
B5H9 pentaborane9 22 E 1409 1061 -348 1.328
OPCl Phosphorus oxychloride 2 A' 308 464 156 0.664
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.740
H2OH2O water dimer 6 A' 311 446 135 0.698
H2OH2O water dimer 7 A' 143 224 81 0.638
H2OH2O water dimer 11 A" 108 166 58 0.649
H2OH2O water dimer 12 A" 88 -59 -147 -1.485
H2POH Phosphinous acid 9 A" 375 244 -132 1.540
CHFCl Chlorofluoromethyl radical 6 A 540 384 -156 1.407
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
NH2NN+ hydrazoic acid, protonated 6 A' 489 310 -179 1.576
H2CNCN cyanamide, methylene 3 A' 2208 2971 763 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2218 597 0.731
C2H3NO Nitrosoethylene 11 A' 490 333 -157 1.473
SNO Nitrogen oxide sulfide 3 A' 792 489 -304 1.622
ONNO NO dimer 2 A1 239 390 150 0.615
ONNO NO dimer 3 A1 135 304 169 0.443
ONNO NO dimer 4 torsion A2 117 232 115 0.505
ONNO NO dimer 6 B2 429 690 261 0.622
ZnCN Zinc monocyanide 3 Π 212 51 -161 4.151