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 0.9627.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.638
CH3CONH2 Acetamide 20 A 259 199 -60 1.299
CH3COOH Acetic acid 18 A" 93 67 -26 1.384
CH3OH Methyl alcohol 12 A" 200 344 144 0.582
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 312 98 0.686
CHONH2 formamide 12 A" 289 215 -74 1.342
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.433
C3F8 perfluoropropane 13 A2 276 214 -62 1.287
CH3COOCH3 methyl acetate 27 A" 110 29 -81 3.838
C3H6O 2-Propen-1-ol 24 A 188 114 -75 1.656
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 154 -39 1.254
C5H8 Cyclopentene 18 A' 254 144 -110 1.768
C4H6O2 2,3-Butanedione 21 Bg 240 102 -138 2.348
C5H12 Propane, 2,2-dimethyl- 12 T1 203 308 105 0.658
C2H3NO3 Oxamic acid 3 A' 2600 3484 884 0.746
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.309
HCNO fulminic acid 5 Π 224 154 -70 1.458
C5H8 1,4-Pentadiene 16 A 137 289 152 0.473
COBr2 Carbonic dibromide 4 B1 757 503 -254 1.505
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.519
CH3ONO Methyl nitrite 15 A" 186 110 -76 1.697
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1728 -1242 1.719
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1422 -1507 2.060
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1369 -356 1.260
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1153 -288 1.250
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1014 -372 1.366
C5H8O Methyl cyclopropyl ketone 10 A' 1352 936 -416 1.444
C5H8O Methyl cyclopropyl ketone 11 A' 1201 898 -303 1.337
C5H8O Methyl cyclopropyl ketone 12 A' 1170 729 -441 1.606
C5H8O Methyl cyclopropyl ketone 34 A" 265 583 318 0.455
C5H8O Methyl cyclopropyl ketone 33 A" 601 1013 412 0.593
C5H8O Methyl cyclopropyl ketone 31 A" 865 1403 538 0.616
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3022 1994 0.340
C5H8O Methyl cyclopropyl ketone 13 A' 1096 359 -737 3.052
NaOH sodium hydroxide 3 Π 300 53 -247 5.645
ZnS Zinc sulfide 1 Σ 459 354 -105 1.298
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.294
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.322
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.247
CH3 Methyl radical 2 A2" 606 451 -155 1.343
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.311
CH2OH Hydroxymethyl radical 9 A 234 440 206 0.531
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 146 -118 1.810
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.636
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.636
C4H6 Methylenecyclopropane 17 B1 360 278 -82 1.293
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.270
AsH3+ Arsine cation 2 A1 452 690 238 0.655
BF3+ boron trifluoride cation 4 E' 411 53 -358 7.685
BF3+ boron trifluoride cation 3 E' 1662 953 -709 1.743
ZnCl Zinc monochloride 1 Σ 391 266 -125 1.469
PCl5 Phosphorus pentachloride 2 A1' 370 256 -114 1.447
BrF5 bromine pentafluoride 6 B2 281 202 -79 1.390
CaF2 Calcium difluoride 2 A1 120 80 -40 1.508
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.439
NO3 Nitrogen trioxide 3 E' 1492 1133 -360 1.318
NO3 Nitrogen trioxide 4 E' 360 275 -85 1.310
CaOH Calcium monohydroxide 3 Π 609 375 -234 1.625
CaOH Calcium monohydroxide 2 Σ 353 638 285 0.554
TiO2 Titanium dioxide 1 A1 959 369 -590 2.602
SiH- silicon monohydride anion 1 Σ 2175 1724 -451 1.261
SF5Cl sulfur chloropentafluoride 5 B1 625 443 -182 1.411
H3O+ hydronium cation 2 A1 954 684 -270 1.395
ZnH Zinc monohydride 1 Σ 1608 1105 -502 1.454
SF5Cl sulfur chloropentafluoride 11 E 397 237 -160 1.673
SF5Cl sulfur chloropentafluoride 7 B2 505 300 -205 1.681
FO2 Dioxygen monofluoride 2 A' 579 432 -147 1.341
FO2 Dioxygen monofluoride 3 A' 376 154 -222 2.447
ClOO chloroperoxy radical 2 A' 414 301 -113 1.375
ClOO chloroperoxy radical 3 A' 201 130 -71 1.546
Cl3- trichloride anion 2 Σu 327 251 -76 1.302
H2OH2O water dimer 7 A' 143 214 71 0.667
H2OH2O water dimer 8 A' 103 152 49 0.677
H2OH2O water dimer 11 A" 108 182 74 0.595
H2OH2O water dimer 12 A" 88 67 -21 1.309
H2POH Phosphinous acid 9 A" 375 257 -119 1.462
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.622
ClONO chlorine nitrite 5 A' 270 194 -76 1.395
CH3BO Borane, methyloxo- 7 E 897 1419 522 0.632
ZnCH3 Zinc monomethyl 6 E 315 600 285 0.525