National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
NIST Standard Reference Database 101
IIntroduction
IIExperimental data
IIICalculated data
IVData comparisons
VCost comparisons
VIInput and output files
VIITutorials and Units
VIIILinks to other sites
IXFeedback
XOlder CCCBDB versions
XIIGeometries
XIII Vibrations
XIVReaction data
XVEntropy data
XVIBibliographic data
XVIIIon data
XVIIIBad calculations
XIXIndex of properties
XXH-bond dimers
XXIOddities

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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

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