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 LSDA/6-31G**
Calculated values were scaled by 0.9813.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 182 69 0.620
CH3COOH Acetic acid 18 A" 93 71 -22 1.308
C2H6O2S Dimethyl sulfone 13 A2 326 264 -62 1.235
CH3OH Methyl alcohol 12 A" 200 339 139 0.590
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 312 98 0.686
CH3COCl Acetyl Chloride 15 A" 166 131 -35 1.269
C2F6 hexafluoroethane 4 A1u 68 29 -39 2.327
CBr2F2 Methane, dibromodifluoro- 3 A1 140 329 189 0.425
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 60 -15 1.256
C3F8 perfluoropropane 13 A2 276 199 -77 1.384
C3H6O 2-Propen-1-ol 22 A 377 304 -73 1.241
C3H6O 2-Propen-1-ol 24 A 188 119 -69 1.586
CH3OCHO methyl formate 18 A" 130 88 -42 1.471
C5H8 Cyclopentene 18 A' 254 165 -89 1.542
C2H2N4 sym-tetrazine 18 B3u 254 -4 -258 -60.003
C2H2N4 sym-tetrazine 5 Au 335 258 -77 1.298
C4H4N2 Pyridazine 13 A2 421 336 -85 1.251
C4H6O2 2,3-Butanedione 13 Au 1111 874 -237 1.272
C4H6O2 2,3-Butanedione 16 Au 48 -34 -82 -1.421
C5H12 Propane, 2,2-dimethyl- 12 T1 203 323 120 0.629
C2H3NO3 Oxamic acid 3 A' 2600 3424 824 0.759
C4H6O2 2,3-Butanedione 21 Bg 240 47 -193 5.073
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.279
C2H3NO3 Oxamic acid 16 A" 984 787 -197 1.250
C2H3NO3 Oxamic acid 21 A" 162 87 -75 1.868
C3H6O Oxetane 12 A2 986 800 -186 1.233
C3H6O Oxetane 18 B1 90 -63 -153 -1.431
C3O2 Carbon suboxide 7 Πu 61 139 78 0.437
HCNO fulminic acid 5 Π 224 42 -182 5.305
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
COBr2 Carbonic dibromide 4 B1 757 509 -248 1.487
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.531
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 180 -47 1.259
CH3SSCH3 Disulfide, dimethyl 13 A 117 73 -44 1.596
C2F2 difluoroacetylene 4 Πg 270 166 -104 1.627
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1748 -1222 1.699
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1375 -1554 2.130
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1358 -367 1.270
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1147 -294 1.256
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1000 -386 1.387
C5H8O Methyl cyclopropyl ketone 10 A' 1352 940 -412 1.438
C5H8O Methyl cyclopropyl ketone 11 A' 1201 914 -287 1.314
C5H8O Methyl cyclopropyl ketone 12 A' 1170 740 -430 1.581
C5H8O Methyl cyclopropyl ketone 13 A' 1096 361 -735 3.039
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3027 1999 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1352 487 0.640
C5H8O Methyl cyclopropyl ketone 33 A" 601 986 385 0.609
C5H8O Methyl cyclopropyl ketone 34 A" 265 576 311 0.460
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 136 -34 1.252
CuO Copper Monoxide 1 Σ 640 931 291 0.687
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.286
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.666
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.340
CH3OO methylperoxy radical 12 A" 170 126 -44 1.351
CH3 Methyl radical 2 A2" 606 482 -124 1.257
CH2OH Hydroxymethyl radical 9 A 234 427 193 0.548
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 875 -261 1.298
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 166 -98 1.594
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 109 -249 3.288
CHCl2 dichloromethyl radical 4 A' 190 280 90 0.679
C4H6 Methylenecyclopropane 17 B1 360 280 -80 1.285
C2Cl2+ dichloroacetylene cation 5 Πu 233 178 -55 1.310
HClO4 perchloric acid 12 A" 191 127 -64 1.510
BF3+ boron trifluoride cation 3 E' 1662 1224 -438 1.358
BF3+ boron trifluoride cation 4 E' 411 267 -144 1.540
MgF2 Magnesium fluoride 3 Πu 165 134 -31 1.232
SF4 Sulfur tetrafluoride 4 A1 228 177 -51 1.290
C2Cl2 dichloroacetylene 4 Πg 333 245 -88 1.358
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.422
CaF2 Calcium difluoride 2 A1 120 19 -101 6.250
PCl5 Phosphorus pentachloride 2 A1' 370 279 -91 1.325
N2O3 Dinitrogen trioxide 9 A" 63 151 88 0.417
C3 carbon trimer 3 Πu 63 137 74 0.461
SiH- silicon monohydride anion 1 Σ 2175 1752 -423 1.241
SF5Cl sulfur chloropentafluoride 5 B1 625 444 -181 1.407
SF5Cl sulfur chloropentafluoride 7 B2 505 297 -208 1.698
SF5Cl sulfur chloropentafluoride 11 E 397 233 -164 1.706
H3O+ hydronium cation 2 A1 954 693 -262 1.378
ZnH2 Zinc hydride 3 Πu 633 470 -163 1.347
ClOO chloroperoxy radical 3 A' 201 316 115 0.637
B2H6 Diborane 14 B2u 368 262 -106 1.403
H2OH2O water dimer 6 A' 311 585 274 0.531
H2OH2O water dimer 7 A' 143 327 184 0.437
H2OH2O water dimer 10 A" 523 785 262 0.666
H2OH2O water dimer 11 A" 108 205 97 0.527
H2OH2O water dimer 12 A" 88 -206 -294 -0.428
H2POH Phosphinous acid 9 A" 375 244 -132 1.540
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.531
ClONO chlorine nitrite 5 A' 270 185 -85 1.462
CH3BO Borane, methyloxo- 7 E 897 1372 476 0.653
HSO3 HOSO2 3 A 1296 1047 -249 1.237