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
CH3SeH Methane selenol 12 A" 145 218 73 0.665
C3H4O2 β–Propiolactone 21 A" 113 182 69 0.621
CH3CONH2 Acetamide 20 A 259 209 -50 1.239
CH3COOH Acetic acid 18 A" 93 68 -25 1.363
CH3OH Methyl alcohol 12 A" 200 349 149 0.573
C2H6O2S Dimethyl sulfone 13 A2 326 264 -62 1.236
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 314 100 0.682
C2H2 Acetylene 4 Πg 612 473 -139 1.295
CH3COCl Acetyl Chloride 15 A" 166 132 -34 1.260
CBr2F2 Methane, dibromodifluoro- 3 A1 140 329 189 0.425
C2F6 hexafluoroethane 4 A1u 68 29 -39 2.327
C3F8 perfluoropropane 13 A2 276 199 -77 1.384
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.233
C3H6O 2-Propen-1-ol 22 A 377 306 -71 1.234
C3H6O 2-Propen-1-ol 24 A 188 119 -69 1.577
CH3OCHO methyl formate 18 A" 130 103 -27 1.263
C5H8 Cyclopentene 18 A' 254 165 -89 1.537
C4H4N2 Pyridazine 13 A2 421 337 -84 1.248
C2H2N4 sym-tetrazine 5 Au 335 260 -75 1.288
C2H2N4 sym-tetrazine 18 B3u 254 28 -226 9.189
C4H6O2 2,3-Butanedione 13 Au 1111 887 -224 1.253
C4H6O2 2,3-Butanedione 16 Au 48 26 -22 1.818
C4H6O2 2,3-Butanedione 21 Bg 240 69 -171 3.460
C5H12 Propane, 2,2-dimethyl- 12 T1 203 323 120 0.628
C2H3NO3 Oxamic acid 3 A' 2600 3420 820 0.760
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 16 A" 984 790 -194 1.246
C2H3NO3 Oxamic acid 21 A" 162 86 -76 1.875
C3H6O Oxetane 12 A2 986 805 -181 1.225
C3H6O Oxetane 18 B1 90 -62 -152 -1.453
C3O2 Carbon suboxide 7 Πu 61 139 78 0.437
HCNO fulminic acid 5 Π 224 -69 -293 -3.248
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
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' 227 181 -46 1.255
CH3SSCH3 Disulfide, dimethyl 13 A 117 71 -46 1.644
C2F2 difluoroacetylene 4 Πg 270 166 -104 1.627
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1750 -1220 1.697
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1393 -1536 2.103
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1368 -357 1.261
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1155 -286 1.247
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1005 -381 1.379
C5H8O Methyl cyclopropyl ketone 10 A' 1352 944 -408 1.432
C5H8O Methyl cyclopropyl ketone 11 A' 1201 920 -281 1.305
C5H8O Methyl cyclopropyl ketone 12 A' 1170 743 -427 1.574
C5H8O Methyl cyclopropyl ketone 13 A' 1096 361 -735 3.039
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3032 2004 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1367 502 0.633
C5H8O Methyl cyclopropyl ketone 33 A" 601 996 395 0.604
C5H8O Methyl cyclopropyl ketone 34 A" 265 578 313 0.458
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' 144 218 74 0.660
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.339
C2H Ethynyl radical 3 Π 372 -342 -713 -1.088
CH3OO methylperoxy radical 12 A" 170 134 -36 1.269
CH3 Methyl radical 2 A2" 606 476 -131 1.275
CH2OH Hydroxymethyl radical 9 A 234 439 205 0.533
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 879 -257 1.293
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 166 -98 1.590
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 109 -249 3.291
CHCl2 dichloromethyl radical 4 A' 190 284 94 0.668
C4H6 Methylenecyclopropane 17 B1 360 279 -81 1.289
C2Cl2 dichloroacetylene 4 Πg 333 245 -88 1.358
C2Cl2+ dichloroacetylene cation 5 Πu 233 178 -55 1.310
HClO4 perchloric acid 12 A" 191 151 -40 1.268
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
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 1743 -432 1.248
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
ZnH2 Zinc hydride 3 Πu 633 490 -142 1.291
ClOO chloroperoxy radical 3 A' 201 316 115 0.637
B2H6 Diborane 14 B2u 368 257 -111 1.434
H2OH2O water dimer 6 A' 311 611 300 0.509
H2OH2O water dimer 7 A' 143 341 198 0.419
H2OH2O water dimer 10 A" 523 806 283 0.649
H2OH2O water dimer 11 A" 108 207 99 0.522
H2OH2O water dimer 12 A" 88 -196 -284 -0.449
H2POH Phosphinous acid 9 A" 375 244 -131 1.539
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
ZnCH3 Zinc monomethyl 6 E 315 593 278 0.532
ClONO chlorine nitrite 5 A' 270 185 -85 1.462
HSO3 HOSO2 3 A 1296 1050 -246 1.234
CH3BO Borane, methyloxo- 7 E 897 1392 495 0.644