National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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
CH3OH Methyl alcohol 12 A" 200 339 139 0.590
C2H6O2S Dimethyl sulfone 13 A2 326 264 -62 1.235
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 312 98 0.686
C2H4+ Ethylene cation 4 Au 84 -821 -905 -0.102
CH3COCl Acetyl Chloride 15 A" 166 131 -35 1.269
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 60 -15 1.256
CF2CCl2 difluorodichloroethylene 7 B1 1327 568 -759 2.335
CF2CCl2 difluorodichloroethylene 8 B1 989 312 -677 3.174
CF2CCl2 difluorodichloroethylene 11 B2 564 445 -119 1.267
CF2CCl2 difluorodichloroethylene 12 B2 323 173 -150 1.870
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
C4H4N2 Pyridazine 13 A2 421 336 -85 1.251
C2H2N4 sym-tetrazine 5 Au 335 258 -77 1.298
C2H2N4 sym-tetrazine 18 B3u 254 -4 -258 -60.003
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 506 155 0.694
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 332 -877 3.644
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 406 -127 1.314
C6F6 hexafluorobenzene 7 B2g 715 490 -225 1.461
C6F6 hexafluorobenzene 8 B2g 243 178 -65 1.369
C6F6 hexafluorobenzene 20 E2u 175 132 -43 1.326
C4H6O2 2,3-Butanedione 13 Au 1111 874 -237 1.272
C4H6O2 2,3-Butanedione 16 Au 48 -34 -82 -1.421
C4H6O2 2,3-Butanedione 21 Bg 240 47 -193 5.073
C5H12 Propane, 2,2-dimethyl- 12 T1 203 323 120 0.629
C2H3NO3 Oxamic acid 3 A' 2600 3424 824 0.759
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
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
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 4 Πg 333 245 -88 1.358
HClO4 perchloric acid 12 A" 191 127 -64 1.510
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
SF5 Sulfur pentafluoride 9 E 387 307 -80 1.260
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
C2H4O4 Formic acid dimer 2 Ag 2949 1897 -1052 1.555
C2H4O4 Formic acid dimer 13 Au 1050 83 -967 12.656
C2H4O4 Formic acid dimer 18 Bu 2939 2067 -872 1.422
C2H4O4 Formic acid dimer 24 Bu 268 490 222 0.547
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
ClOF3 Chlorine trifluoride oxide 6 A' 224 181 -43 1.239
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