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 B3PW91/6-311G**
Calculated values were scaled by 0.9631.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.640
CH3CONH2 Acetamide 20 A 259 198 -60 1.304
CH3COOH Acetic acid 18 A" 93 75 -18 1.247
CH3OH Methyl alcohol 12 A" 200 319 119 0.627
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.271
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 308 94 0.696
C2H4+ Ethylene cation 4 Au 84 -468 -552 -0.180
CHONH2 formamide 12 A" 289 228 -61 1.268
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.432
C3F8 perfluoropropane 13 A2 276 215 -61 1.287
CH3COOCH3 methyl acetate 27 A" 110 32 -78 3.435
CF2CCl2 difluorodichloroethylene 7 B1 1327 590 -737 2.248
CF2CCl2 difluorodichloroethylene 8 B1 989 321 -668 3.077
CF2CCl2 difluorodichloroethylene 11 B2 564 444 -120 1.271
CF2CCl2 difluorodichloroethylene 12 B2 323 179 -144 1.807
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.654
CH3OCHO methyl formate 18 A" 130 103 -27 1.264
C5H8 Cyclopentene 18 A' 254 142 -112 1.784
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 534 183 0.657
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 337 -872 3.586
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 406 -127 1.311
C4H6O2 2,3-Butanedione 21 Bg 240 92 -148 2.617
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.675
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.333
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
NaOH sodium hydroxide 3 Π 300 112 -188 2.687
ZnO zinc monoxide 1 Σ 720 574 -146 1.253
ZnS Zinc sulfide 1 Σ 459 354 -105 1.297
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.293
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.697
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.317
CH3OO methylperoxy radical 12 A" 170 135 -35 1.257
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH2OH Hydroxymethyl radical 9 A 234 416 182 0.562
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.796
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.640
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.636
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.278
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.389
CaF2 Calcium difluoride 2 A1 120 80 -40 1.508
ZnF Zinc monofluoride 1 Σ 620 459 -161 1.352
ZnCl Zinc monochloride 1 Σ 391 266 -125 1.469
PCl5 Phosphorus pentachloride 2 A1' 370 256 -114 1.446
NO2 Nitrogen dioxide 2 A1 750 1374 624 0.546
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.439
SF5 Sulfur pentafluoride 9 E 387 308 -79 1.258
CaOH Calcium monohydroxide 2 Σ 353 636 283 0.555
CaOH Calcium monohydroxide 3 Π 609 362 -247 1.684
TiO2 Titanium dioxide 1 A1 959 369 -590 2.601
SF5Cl sulfur chloropentafluoride 5 B1 625 443 -182 1.410
SF5Cl sulfur chloropentafluoride 7 B2 505 301 -204 1.680
SF5Cl sulfur chloropentafluoride 11 E 397 237 -160 1.673
H3O+ hydronium cation 2 A1 954 760 -194 1.256
ZnH Zinc monohydride 1 Σ 1608 1219 -389 1.319
C2H4O4 Formic acid dimer 13 Au 1050 74 -976 14.098
ClOO chloroperoxy radical 2 A' 414 300 -113 1.377
ClOO chloroperoxy radical 3 A' 201 130 -72 1.551
Cl3- trichloride anion 2 Σu 327 251 -76 1.302
H2OH2O water dimer 11 A" 108 169 61 0.639
H2OH2O water dimer 12 A" 88 67 -21 1.316
H2POH Phosphinous acid 9 A" 375 248 -127 1.511
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.623
ZnCH3 Zinc monomethyl 6 E 315 586 271 0.538
ClONO chlorine nitrite 5 A' 270 194 -76 1.395
CH3BO Borane, methyloxo- 7 E 897 1398 502 0.641
HSO3 HOSO2 3 A 1296 1040 -256 1.246