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/6-31G*
Calculated values were scaled by 0.9603.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.639
CH3CONH2 Acetamide 20 A 259 129 -130 2.006
CH3OH Methyl alcohol 12 A" 200 331 131 0.604
CH3COCH3 Acetone 12 A2 77 33 -44 2.306
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.273
CHONH2 formamide 12 A" 289 82 -206 3.511
CH3COCl Acetyl Chloride 15 A" 166 131 -35 1.265
CH3NO2 Methane, nitro- 11 A" 1583 3066 1483 0.516
CBr2F2 Methane, dibromodifluoro- 3 A1 140 312 172 0.448
C2F6 hexafluoroethane 4 A1u 68 45 -23 1.511
C3F8 perfluoropropane 13 A2 276 210 -66 1.313
CH3COOCH3 methyl acetate 27 A" 110 50 -60 2.200
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.669
C5H8 Cyclopentene 18 A' 254 134 -120 1.895
NH2CN cyanamide 5 A' 408 585 177 0.697
C4H6O2 2,3-Butanedione 21 Bg 240 109 -131 2.199
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.679
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.265
C2H3NO3 Oxamic acid 16 A" 984 785 -199 1.253
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.498
C3H6O Oxetane 18 B1 90 62 -27 1.438
C3O2 Carbon suboxide 7 Πu 61 124 63 0.491
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
COBr2 Carbonic dibromide 4 B1 757 495 -262 1.528
COBr2 Carbonic dibromide 6 B2 512 324 -188 1.582
C2F2 difluoroacetylene 4 Πg 270 194 -76 1.390
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1725 -1245 1.722
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1436 -1493 2.040
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1372 -353 1.257
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1030 -356 1.345
C5H8O Methyl cyclopropyl ketone 10 A' 1352 940 -412 1.438
C5H8O Methyl cyclopropyl ketone 11 A' 1201 887 -314 1.354
C5H8O Methyl cyclopropyl ketone 12 A' 1170 725 -445 1.613
C5H8O Methyl cyclopropyl ketone 13 A' 1096 359 -737 3.053
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3030 2002 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1421 556 0.609
C5H8O Methyl cyclopropyl ketone 32 A" 822 1176 354 0.699
C5H8O Methyl cyclopropyl ketone 33 A" 601 1021 420 0.589
C5H8O Methyl cyclopropyl ketone 34 A" 265 582 317 0.456
SiF2+ Silicon difluoride cation 2 A1 350 279 -71 1.255
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.684
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.319
CH3OO methylperoxy radical 12 A" 170 134 -36 1.269
CH3 Methyl radical 2 A2" 606 435 -172 1.394
CH2OH Hydroxymethyl radical 9 A 234 433 199 0.541
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 150 -114 1.757
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.568
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.278
C2Cl2+ dichloroacetylene cation 5 Πu 233 177 -56 1.319
HClO4 perchloric acid 12 A" 191 151 -40 1.268
BF3+ boron trifluoride cation 3 E' 1662 974 -687 1.706
BF3+ boron trifluoride cation 4 E' 411 118 -293 3.469
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.254
SF4 Sulfur tetrafluoride 4 A1 228 181 -47 1.257
BrF5 bromine pentafluoride 6 B2 281 203 -78 1.385
ZnCN Zinc monocyanide 3 Π 212 49 -163 4.288
PCl5 Phosphorus pentachloride 2 A1' 370 257 -113 1.441
AsH3+ Arsine cation 2 A1 452 688 236 0.657
CaOH Calcium monohydroxide 2 Σ 353 601 248 0.587
CaOH Calcium monohydroxide 3 Π 609 329 -280 1.851
Fe(CO)5 Iron pentacarbonyl 5 A2' 383 300 -83 1.275
Fe(CO)5 Iron pentacarbonyl 13 E' 474 377 -98 1.259
Fe(CO)5 Iron pentacarbonyl 15 E' 74 33 -41 2.246
Cu2 Copper dimer 1 Σg 265 387 122 0.684
C3 carbon trimer 3 Πu 63 178 114 0.357
SiH- silicon monohydride anion 1 Σ 2175 1731 -444 1.256
SF5Cl sulfur chloropentafluoride 5 B1 625 439 -186 1.425
SF5Cl sulfur chloropentafluoride 7 B2 505 295 -210 1.712
SF5Cl sulfur chloropentafluoride 11 E 397 231 -166 1.720
ZnH2 Zinc hydride 3 Πu 633 499 -133 1.267
ClOO chloroperoxy radical 2 A' 414 300 -114 1.378
ClOO chloroperoxy radical 3 A' 201 122 -80 1.657
H2OH2O water dimer 6 A' 311 445 134 0.698
H2OH2O water dimer 7 A' 143 224 81 0.639
H2OH2O water dimer 11 A" 108 164 56 0.659
H2OH2O water dimer 12 A" 88 -65 -153 -1.348
H2POH Phosphinous acid 9 A" 375 241 -134 1.556
CH3BO Borane, methyloxo- 7 E 897 1432 535 0.626
ZnCH3 Zinc monomethyl 6 E 315 593 278 0.531