National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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
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
C5H8 Cyclopentene 18 A' 254 137 -117 1.858
C2H3N3 1H-1,2,4-Triazole 18 A" 640 501 -139 1.278
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 21 A" 162 46 -116 3.507
C2H3NO3 Oxamic acid 20 A" 315 242 -73 1.303
C2H3NO3 Oxamic acid 18 A" 745 602 -143 1.238
C2H3NO3 Oxamic acid 17 A" 815 642 -173 1.268
C2H3NO3 Oxamic acid 16 A" 984 780 -204 1.262
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.293
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
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
C2F2 difluoroacetylene 4 Πg 270 179 -91 1.507
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1683 -1287 1.765
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1431 -1498 2.048
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1361 -364 1.267
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1167 -291 1.249
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1141 -300 1.263
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1015 -371 1.366
C5H8O Methyl cyclopropyl ketone 10 A' 1352 926 -426 1.459
C5H8O Methyl cyclopropyl ketone 11 A' 1201 866 -335 1.388
C5H8O Methyl cyclopropyl ketone 12 A' 1170 716 -454 1.635
C5H8O Methyl cyclopropyl ketone 13 A' 1096 352 -744 3.110
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3021 1993 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1409 544 0.614
C5H8O Methyl cyclopropyl ketone 33 A" 601 1010 409 0.595
C5H8O Methyl cyclopropyl ketone 34 A" 265 575 310 0.461
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)- 31 A" 456 346 -110 1.318
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
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
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
C2Cl2+ dichloroacetylene cation 5 Πu 233 182 -51 1.278
ClFO3 Perchloryl fluoride 6 E 405 318 -87 1.272
BF3+ boron trifluoride cation 3 E' 1662 920 -741 1.806
BF3+ boron trifluoride cation 4 E' 411 -133 -544 -3.080
MgF2 Magnesium fluoride 3 Πu 165 128 -37 1.288
FNO3 Fluorine nitrate 7 A' 303 448 145 0.677
PCl5 Phosphorus pentachloride 2 A1' 370 264 -106 1.402
PCl5 Phosphorus pentachloride 7 E' 100 79 -21 1.268
N2O3 Dinitrogen trioxide 9 A" 63 127 64 0.497
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
SF5Cl sulfur chloropentafluoride 5 B1 625 433 -192 1.443
SF5Cl sulfur chloropentafluoride 7 B2 505 295 -210 1.712
SF5Cl sulfur chloropentafluoride 11 E 397 231 -166 1.716
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
H2OH2O water dimer 12 A" 88 59 -29 1.490
H2POH Phosphinous acid 9 A" 375 238 -138 1.579
CH3BO Borane, methyloxo- 7 E 897 1431 534 0.627