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/CEP-121G*
Calculated values were scaled by 0.9694.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.656
CH3CONH2 Acetamide 20 A 259 209 -50 1.240
CH3COOH Acetic acid 18 A" 93 65 -28 1.421
CH3OH Methyl alcohol 12 A" 200 324 124 0.617
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.341
C2H4+ Ethylene cation 4 Au 84 -383 -467 -0.220
CHONH2 formamide 12 A" 289 -113 -402 -2.552
C3F8 perfluoropropane 13 A2 276 213 -63 1.296
CH3COOCH3 methyl acetate 27 A" 110 34 -76 3.278
C3H6O 2-Propen-1-ol 24 A 188 110 -79 1.717
C5H12 Pentane 23 A2 131 103 -28 1.266
C4H8S Thiophene, tetrahydro- 5 A 1464 2946 1482 0.497
C4H8S Thiophene, tetrahydro- 6 A 1441 2946 1505 0.489
C4H8S Thiophene, tetrahydro- 7 A 1321 2929 1608 0.451
C4H8S Thiophene, tetrahydro- 8 A 1276 2926 1650 0.436
C4H8S Thiophene, tetrahydro- 11 A 1023 1446 423 0.707
C4H8S Thiophene, tetrahydro- 12 A 888 1445 557 0.615
C4H8S Thiophene, tetrahydro- 13 A 829 1320 491 0.628
C4H8S Thiophene, tetrahydro- 14 A 822 1294 472 0.635
C4H8S Thiophene, tetrahydro- 15 A 678 1267 589 0.535
C4H8S Thiophene, tetrahydro- 16 A 472 1243 771 0.380
C4H8S Thiophene, tetrahydro- 17 A 290 1197 907 0.242
C5H8 Cyclopentene 18 A' 254 137 -117 1.858
C2H3N3 1H-1,2,4-Triazole 18 A" 640 501 -139 1.278
C6F6 hexafluorobenzene 7 B2g 719 516 -203 1.394
NH2CN cyanamide 5 A' 408 632 224 0.646
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.241
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.387
C4H2 Diacetylene 6 Πg 627 1350 723 0.464
C4H2 Diacetylene 7 Πg 482 690 208 0.698
C6H4 Benzyne 24 B2 472 354 -118 1.334
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.681
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.293
C2H3NO3 Oxamic acid 16 A" 984 780 -204 1.262
C2H3NO3 Oxamic acid 17 A" 815 642 -173 1.268
C2H3NO3 Oxamic acid 18 A" 745 602 -143 1.238
C2H3NO3 Oxamic acid 20 A" 315 242 -73 1.303
C2H3NO3 Oxamic acid 21 A" 162 46 -116 3.507
C3H6O Oxetane 18 B1 90 64 -25 1.392
C3O2 Carbon suboxide 7 Πu 61 172 111 0.355
HCNO fulminic acid 5 Π 224 122 -102 1.842
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
C6H6 Benzvalene 10 A1 996 731 -265 1.362
C2F2 difluoroacetylene 4 Πg 270 179 -91 1.507
H2CS- thioformaldehyde anion 4 B1 450 -143 -593 -3.145
NaOH sodium hydroxide 3 Π 300 207 -93 1.447
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.312
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
C2H+ Ethynyl cation 3 Π 550 787 238 0.698
CH3OO methylperoxy radical 12 A" 170 127 -43 1.338
CH3 Methyl radical 2 A2" 606 451 -156 1.346
C4H9N Cyclobutylamine 21 A' 174 140 -34 1.242
CH2OH Hydroxymethyl radical 9 A 234 418 184 0.560
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 856 -280 1.327
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 153 -111 1.727
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 104 -254 3.455
HCCN cyanomethylene 5 Π 129 -278 -407 -0.464
CHCl2 dichloromethyl radical 4 A' 190 284 94 0.669
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.274
C2Cl2 dichloroacetylene 4 Πg 333 244 -89 1.362
ClFO3 Perchloryl fluoride 6 E 405 318 -87 1.272
MgF2 Magnesium fluoride 3 Πu 165 128 -37 1.288
FNO3 Fluorine nitrate 7 A' 303 448 145 0.677
PCl5 Phosphorus pentachloride 7 E' 100 79 -21 1.268
OClO- Chlorine dioxide anion 2 A1 418 310 -108 1.349
N2O3 Dinitrogen trioxide 9 A" 63 127 64 0.497
SF5 Sulfur pentafluoride 9 E 387 302 -85 1.283
C3O Tricarbon monoxide 5 Π 109 248 139 0.439
C3 carbon trimer 3 Πu 63 301 238 0.210
C4 Carbon tetramer 4 Πg 323 525 202 0.616
SiH- silicon monohydride anion 1 Σ 2175 1712 -463 1.270
ClOO chloroperoxy radical 2 A' 414 261 -152 1.583
ClOO chloroperoxy radical 3 A' 201 104 -97 1.935
Cl3- trichloride anion 2 Σu 327 264 -63 1.241
OPCl Phosphorus oxychloride 2 A' 308 465 157 0.662
OPCl Phosphorus oxychloride 3 A' 492 281 -211 1.750
H2OH2O water dimer 12 A" 88 58 -30 1.526
H2POH Phosphinous acid 9 A" 375 238 -138 1.579