National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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
C2H4+ Ethylene cation 4 Au 84 -419 -503 -0.201
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
CF2CCl2 difluorodichloroethylene 7 B1 1327 567 -760 2.341
CF2CCl2 difluorodichloroethylene 8 B1 989 312 -677 3.175
CF2CCl2 difluorodichloroethylene 11 B2 564 438 -126 1.288
CF2CCl2 difluorodichloroethylene 12 B2 323 179 -144 1.805
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.669
C5H8 Cyclopentene 18 A' 254 134 -120 1.895
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 506 155 0.694
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 332 -877 3.642
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 396 -137 1.345
C6F6 hexafluorobenzene 7 B2g 715 501 -214 1.427
C6F6 hexafluorobenzene 8 B2g 243 176 -67 1.379
C6F6 hexafluorobenzene 20 E2u 175 131 -44 1.337
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
C2F2 difluoroacetylene 4 Πg 270 194 -76 1.390
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
HClO4 perchloric acid 12 A" 191 151 -40 1.268
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
SF5 Sulfur pentafluoride 9 E 387 305 -82 1.268
C3 carbon trimer 3 Πu 63 178 114 0.357
CaOH Calcium monohydroxide 2 Σ 353 601 248 0.587
CaOH Calcium monohydroxide 3 Π 609 329 -280 1.851
Cu2 Copper dimer 1 Σg 265 387 122 0.684
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
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
C2H4O4 Formic acid dimer 13 Au 1050 72 -978 14.514
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
ZnCH3 Zinc monomethyl 6 E 315 593 278 0.531
CH3BO Borane, methyloxo- 7 E 897 1432 535 0.626