return to home page Computational Chemistry Comparison and Benchmark DataBase Release 19 (April 2018) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

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/cc-pVTZ
Calculated values were scaled by 0.9651.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.623
CH3COOH Acetic acid 18 A" 93 75 -18 1.248
CH3OH Methyl alcohol 12 A" 200 292 92 0.686
CH3COCH3 Acetone 12 A2 77 22 -55 3.479
C2H6O2S Dimethyl sulfone 20 B1 262 199 -63 1.317
C2H4+ Ethylene cation 4 Au 84 -482 -566 -0.175
CHONH2 formamide 12 A" 289 203 -85 1.419
CH3COCl Acetyl Chloride 15 A" 166 127 -39 1.303
C3F8 perfluoropropane 13 A2 276 217 -59 1.271
CH3COOCH3 methyl acetate 27 A" 110 44 -66 2.524
C6H5NO2 Nitrobenzene 2 A1 3080 1574 -1506 1.956
C6H5NO2 Nitrobenzene 3 A1 3050 1464 -1586 2.083
C6H5NO2 Nitrobenzene 5 A1 1480 1157 -323 1.279
C6H5NO2 Nitrobenzene 6 A1 1348 1080 -268 1.248
C6H5NO2 Nitrobenzene 10 A1 1002 673 -329 1.489
C6H5NO2 Nitrobenzene 11 A1 851 381 -470 2.231
C6H5NO2 Nitrobenzene 14 A2 975 406 -569 2.402
C6H5NO2 Nitrobenzene 15 A2 838 52 -786 16.158
C6H5NO2 Nitrobenzene 18 B1 998 791 -207 1.262
C6H5NO2 Nitrobenzene 19 B1 936 700 -236 1.337
C6H5NO2 Nitrobenzene 21 B1 704 433 -271 1.625
C6H5NO2 Nitrobenzene 22 B1 675 164 -511 4.126
C6H5NO2 Nitrobenzene 25 B2 3080 1598 -1482 1.927
C6H5NO2 Nitrobenzene 26 B2 3080 1536 -1544 2.005
C6H5NO2 Nitrobenzene 32 B2 1162 606 -556 1.916
C6H5NO2 Nitrobenzene 33 B2 1069 508 -561 2.106
C6H5NO2 Nitrobenzene 34 B2 613 249 -364 2.464
C3H6O 2-Propen-1-ol 23 A 277 218 -60 1.274
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.691
C4H8S Thiophene, tetrahydro- 5 A 1464 2945 1481 0.497
C4H8S Thiophene, tetrahydro- 6 A 1441 2944 1503 0.489
C4H8S Thiophene, tetrahydro- 7 A 1321 2926 1605 0.452
C4H8S Thiophene, tetrahydro- 8 A 1276 2925 1649 0.436
C4H8S Thiophene, tetrahydro- 11 A 1023 1436 413 0.713
C4H8S Thiophene, tetrahydro- 12 A 888 1433 545 0.620
C4H8S Thiophene, tetrahydro- 13 A 829 1314 485 0.631
C4H8S Thiophene, tetrahydro- 14 A 822 1297 475 0.634
C4H8S Thiophene, tetrahydro- 15 A 678 1261 583 0.538
C4H8S Thiophene, tetrahydro- 16 A 472 1244 772 0.379
C4H8S Thiophene, tetrahydro- 17 A 290 1198 908 0.242
C5H8 Cyclopentene 18 A' 254 129 -125 1.962
C4H6O2 2,3-Butanedione 21 Bg 240 112 -128 2.145
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 1.259
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.256
C2H3NO3 Oxamic acid 21 A" 162 62 -100 2.596
C3H6O Oxetane 18 B1 90 58 -32 1.549
CH3OC2H5 Ethane, methoxy- 29 A" 248 198 -50 1.250
C5H8 1,4-Pentadiene 16 A 137 292 155 0.470
C6H6 Benzvalene 10 A1 996 742 -254 1.343
H2CS- thioformaldehyde anion 4 B1 450 179 -271 2.514
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.287
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.297
CH3OO methylperoxy radical 12 A" 170 124 -46 1.376
C4H9N Cyclobutylamine 21 A' 174 138 -36 1.257
CH2OH Hydroxymethyl radical 9 A 234 406 172 0.576
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.314
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 150 -114 1.766
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 101 -257 3.557
HCCN cyanomethylene 5 Π 129 -214 -343 -0.602
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.657
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.267
N2O3 Dinitrogen trioxide 9 A" 63 137 74 0.460
C3 carbon trimer 3 Πu 63 101 38 0.626
SiH- silicon monohydride anion 1 Σ 2175 1729 -446 1.258
ClOO chloroperoxy radical 2 A' 414 309 -105 1.341
ClOO chloroperoxy radical 3 A' 201 114 -88 1.773
Cl3- trichloride anion 2 Σu 327 253 -74 1.292
OPCl Phosphorus oxychloride 2 A' 308 465 157 0.663
OPCl Phosphorus oxychloride 3 A' 492 287 -205 1.713
H2POH Phosphinous acid 9 A" 375 255 -120 1.471