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/6-311G**
Calculated values were scaled by 0.9668.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.633
CH3CONH2 Acetamide 20 A 259 190 -69 1.363
CH3OH Methyl alcohol 12 A" 200 319 119 0.626
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.294
CHONH2 formamide 12 A" 289 213 -76 1.354
CBr2F2 Methane, dibromodifluoro- 3 A1 140 315 175 0.444
C2F6 hexafluoroethane 4 A1u 68 52 -16 1.297
C3F8 perfluoropropane 13 A2 276 216 -60 1.277
CH3COOCH3 methyl acetate 27 A" 110 38 -72 2.867
CH3OCHO methyl formate 18 A" 130 104 -26 1.251
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.655
C5H8 Cyclopentene 18 A' 254 135 -119 1.875
C4H6O2 2,3-Butanedione 21 Bg 240 97 -143 2.480
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.679
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.253
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.353
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
COBr2 Carbonic dibromide 4 B1 757 496 -261 1.525
COBr2 Carbonic dibromide 6 B2 512 328 -184 1.559
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1716 -1254 1.731
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1417 -1512 2.067
ZnS Zinc sulfide 1 Σ 459 337 -122 1.360
SiF2+ Silicon difluoride cation 2 A1 350 269 -81 1.300
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1361 -364 1.267
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1150 -291 1.253
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1023 -363 1.355
C5H8O Methyl cyclopropyl ketone 10 A' 1352 933 -419 1.449
C5H8O Methyl cyclopropyl ketone 11 A' 1201 882 -319 1.362
C5H8O Methyl cyclopropyl ketone 12 A' 1170 724 -446 1.616
C5H8O Methyl cyclopropyl ketone 13 A' 1096 362 -734 3.031
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3025 1997 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1407 542 0.615
C5H8O Methyl cyclopropyl ketone 33 A" 601 1015 414 0.592
C5H8O Methyl cyclopropyl ketone 34 A" 265 585 320 0.453
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.306
CH3OO methylperoxy radical 12 A" 170 134 -36 1.270
C2H Ethynyl radical 3 Π 372 293 -79 1.270
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.597
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 148 -116 1.787
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
CH2OH Hydroxymethyl radical 9 A 234 424 190 0.552
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.283
C2Cl2+ dichloroacetylene cation 5 Πu 233 181 -52 1.288
BF3+ boron trifluoride cation 3 E' 1662 949 -713 1.752
BF3+ boron trifluoride cation 4 E' 411 73 -338 5.632
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.420
ZnCl Zinc monochloride 1 Σ 391 249 -142 1.571
N2O3 Dinitrogen trioxide 9 A" 63 145 82 0.436
C3 carbon trimer 3 Πu 63 104 41 0.609
CaOH Calcium monohydroxide 2 Σ 353 633 280 0.558
CaOH Calcium monohydroxide 3 Π 609 353 -256 1.725
CaF2 Calcium difluoride 2 A1 120 84 -36 1.422
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
H3O+ hydronium cation 2 A1 954 754 -200 1.265
ZnH Zinc monohydride 1 Σ 1608 1121 -487 1.435
S8 Octasulfur 3 B1 411 321 -90 1.281
PCl5 Phosphorus pentachloride 2 A1' 370 246 -124 1.504
Cl3- trichloride anion 2 Σu 327 246 -81 1.330
ClOO chloroperoxy radical 2 A' 414 280 -133 1.476
ClOO chloroperoxy radical 3 A' 201 129 -73 1.563
ZnCH3 Zinc monomethyl 3 A1 445 350 -95 1.272
ZnCH3 Zinc monomethyl 6 E 315 579 264 0.544
ClONO chlorine nitrite 4 A' 406 318 -88 1.275
ClONO chlorine nitrite 5 A' 270 189 -81 1.431
CH3BO Borane, methyloxo- 7 E 897 1413 516 0.635
H2POH Phosphinous acid 9 A" 375 244 -131 1.535
SF5Cl sulfur chloropentafluoride 5 B1 625 437 -188 1.432
SF5Cl sulfur chloropentafluoride 7 B2 505 296 -209 1.708
SF5Cl sulfur chloropentafluoride 11 E 397 232 -165 1.709
H2OH2O water dimer 11 A" 108 170 62 0.637
H2OH2O water dimer 12 A" 88 -20 -108 -4.396
ZnCH2 Zinc methylene 3 A1 514 409 -105 1.257