National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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/aug-cc-pVDZ
Calculated values were scaled by 0.9887.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 301 101 0.665
C3H6O 2-Propen-1-ol 22 A 377 310 -67 1.217
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.658
NH2CN cyanamide 6 A' 487 389 -98 1.252
C4H6O2 2,3-Butanedione 13 Au 1111 860 -251 1.292
C4H6O2 2,3-Butanedione 16 Au 48 34 -14 1.412
C4H6O2 2,3-Butanedione 21 Bg 240 84 -156 2.857
C4H2 Diacetylene 7 Πg 482 -130 -612 -3.710
C5H12 Propane, 2,2-dimethyl- 12 T1 203 325 122 0.624
C2H3NO3 Oxamic acid 3 A' 2600 3419 819 0.761
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.284
C2H3NO3 Oxamic acid 16 A" 984 807 -177 1.219
C2H3NO3 Oxamic acid 21 A" 162 83 -79 1.941
CH3CCCH3 2-Butyne 16 E" 371 250 -121 1.484
C3H6O Oxetane 12 A2 986 790 -196 1.248
C3H6O Oxetane 18 B1 90 -75 -165 -1.193
HCNO fulminic acid 5 Π 224 -140 -364 -1.604
CH3OC2H5 Ethane, methoxy- 29 A" 248 200 -48 1.241
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 179 -48 1.266
CH3SSCH3 Disulfide, dimethyl 13 A 117 63 -54 1.862
C6H6 Benzvalene 10 A1 996 738 -258 1.350
C2F2 difluoroacetylene 4 Πg 270 205 -65 1.318
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 140 -30 1.218
H2CS- thioformaldehyde anion 4 B1 450 356 -94 1.263
C4N2 2-Butynedinitrile 7 Πg 263 172 -91 1.528
NaOH sodium hydroxide 3 Π 300 100 -200 3.000
SiF2 Silicon difluoride 2 A1 278 228 -50 1.218
SiF2+ Silicon difluoride cation 2 A1 350 248 -102 1.409
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.660
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.321
CH3OO methylperoxy radical 12 A" 170 118 -52 1.439
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 874 -262 1.300
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 190 -74 1.387
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 112 -246 3.207
HCCN cyanomethylene 5 Π 129 -188 -317 -0.685
SO2F2 Sulfuryl fluoride 4 A1 385 312 -73 1.234
SO2F2 Sulfuryl fluoride 5 A2 388 311 -77 1.249
SO2F2 Sulfuryl fluoride 9 B2 553 450 -103 1.228
C3H3 Propargyl radical 7 B1 490 376 -114 1.302
CH3SO2NH2 methanesulfonamide 21 A" 429 349 -80 1.228
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.652
C4H6 Methylenecyclopropane 17 B1 360 264 -96 1.365
C2Cl2 dichloroacetylene 4 Πg 333 261 -72 1.275
HClO4 perchloric acid 12 A" 191 108 -83 1.773
ClFO3 Perchloryl fluoride 5 E 589 481 -108 1.225
ClFO3 Perchloryl fluoride 6 E 405 319 -86 1.269
H2SO4 Sulfuric acid 7 A 379 311 -68 1.218
F2SO Thionyl Fluoride 4 A' 378 299 -79 1.262
SF4 Sulfur tetrafluoride 4 A1 228 184 -44 1.241
SiF4 Silicon tetrafluoride 2 E 268 214 -54 1.252
HSO3F Fluorosulfonic acid 11 A 390 310 -80 1.257
ClF3 Chlorine trifluoride 3 A1 328 265 -63 1.239
PCl5 Phosphorus pentachloride 7 E' 100 77 -23 1.304
OClO- Chlorine dioxide anion 2 A1 418 327 -91 1.276
N2O4 Dinitrogen tetroxide 9 B2u 265 213 -52 1.246
N2O3 Dinitrogen trioxide 9 A" 63 141 78 0.446
SF5 Sulfur pentafluoride 3 A1 554 442 -112 1.253
SF5 Sulfur pentafluoride 9 E 387 298 -90 1.301
Li2O dilithium oxide 3 Πu 112 160 49 0.696
C3 carbon trimer 3 Πu 63 -179 -242 -0.354
ClOOCl Dichlorine dioxide 1 A 750 1137 387 0.660
F3PO Phosphoryl fluoride 5 E 482 395 -87 1.221
F3PO Phosphoryl fluoride 6 E 336 274 -62 1.228
B2Cl4 Diboron tetrachloride 9 E 104 83 -21 1.251
SiH- silicon monohydride anion 1 Σ 2175 1778 -397 1.223
GeF2 Germanium difluoride 2 A1 263 216 -47 1.215
H3O+ hydronium cation 2 A1 954 700 -255 1.364
C2H4O4 Formic acid dimer 2 Ag 2949 1947 -1002 1.515
C2H4O4 Formic acid dimer 18 Bu 2939 2149 -790 1.367
C2H4O4 Formic acid dimer 24 Bu 268 453 185 0.592
SiF3 Silicon trifluoride radical 4 E 290 236 -54 1.229
ClOO chloroperoxy radical 3 A' 201 324 123 0.621
B2H6 Diborane 14 B2u 369 260 -109 1.418
H2OH2O water dimer 6 A' 311 445 134 0.698
H2OH2O water dimer 7 A' 143 264 121 0.542
H2OH2O water dimer 8 A' 103 183 80 0.562
H2OH2O water dimer 10 A" 523 778 255 0.672
H2OH2O water dimer 11 A" 108 169 61 0.638
H2OH2O water dimer 12 A" 88 143 55 0.614
H2POH Phosphinous acid 9 A" 375 235 -140 1.595
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
ClOF3 Chlorine trifluoride oxide 6 A' 224 184 -40 1.215
ClOF3 Chlorine trifluoride oxide 9 A" 412 334 -78 1.232
ClONO chlorine nitrite 5 A' 270 187 -83 1.445
ZnCN Zinc monocyanide 3 Π 212 152 -60 1.393
HSO3 HOSO2 3 A 1296 1031 -265 1.257