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 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
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 308 94 0.696
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.271
CH3OH Methyl alcohol 12 A" 200 319 119 0.627
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
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
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
COBr2 Carbonic dibromide 4 B1 757 503 -254 1.504
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.518
C5H8O Methyl cyclopropyl ketone 34 A" 265 582 317 0.456
C5H8O Methyl cyclopropyl ketone 33 A" 601 1007 406 0.597
C5H8O Methyl cyclopropyl ketone 31 A" 865 1391 526 0.622
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3023 1995 0.340
C5H8O Methyl cyclopropyl ketone 13 A' 1096 359 -737 3.050
C5H8O Methyl cyclopropyl ketone 12 A' 1170 727 -443 1.610
C5H8O Methyl cyclopropyl ketone 11 A' 1201 897 -304 1.339
C5H8O Methyl cyclopropyl ketone 10 A' 1352 932 -420 1.451
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1015 -371 1.366
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1148 -293 1.255
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1360 -365 1.268
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1404 -1525 2.086
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1726 -1244 1.720
NaOH sodium hydroxide 3 Π 300 112 -188 2.687
ZnS Zinc sulfide 1 Σ 459 354 -105 1.297
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.317
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.697
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.293
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
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.278
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.636
BF3+ boron trifluoride cation 4 E' 411 54 -357 7.682
BF3+ boron trifluoride cation 3 E' 1662 953 -708 1.743
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.269
ZnCl Zinc monochloride 1 Σ 391 266 -125 1.469
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.389
CaF2 Calcium difluoride 2 A1 120 80 -40 1.508
CaOH Calcium monohydroxide 2 Σ 353 636 283 0.555
CaOH Calcium monohydroxide 3 Π 609 362 -247 1.684
NO3 Nitrogen trioxide 3 E' 1492 1133 -359 1.317
NO3 Nitrogen trioxide 4 E' 360 275 -85 1.309
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.439
PCl5 Phosphorus pentachloride 2 A1' 370 256 -114 1.446
TiO2 Titanium dioxide 1 A1 959 369 -590 2.601
H3O+ hydronium cation 2 A1 954 760 -194 1.256
ClOO chloroperoxy radical 2 A' 414 300 -113 1.377
ClOO chloroperoxy radical 3 A' 201 130 -72 1.551
ZnH Zinc monohydride 1 Σ 1608 1219 -389 1.319
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
FO2 Dioxygen monofluoride 3 A' 376 157 -219 2.394
Cl3- trichloride anion 2 Σu 327 251 -76 1.302
FO2 Dioxygen monofluoride 2 A' 579 432 -147 1.340
ZnCH3 Zinc monomethyl 6 E 315 586 271 0.538
H2OH2O water dimer 11 A" 108 164 56 0.660
H2OH2O water dimer 12 A" 88 68 -20 1.293
H2POH Phosphinous acid 9 A" 375 248 -127 1.511
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.623
ClONO chlorine nitrite 5 A' 270 194 -76 1.395
HSO3 HOSO2 3 A 1296 1040 -256 1.246
CH3BO Borane, methyloxo- 7 E 897 1398 502 0.641