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 BLYP/6-31G(2df,p)
Calculated values were scaled by 0.9945.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 182 69 0.619
CH3COOH Acetic acid 18 A" 93 61 -32 1.519
CH3OH Methyl alcohol 12 A" 200 322 122 0.622
C2H6O2S Dimethyl sulfone 13 A2 326 267 -59 1.220
C2H6O2S Dimethyl sulfone 20 B1 262 197 -65 1.330
C2H4+ Ethylene cation 4 Au 84 -583 -667 -0.144
C2H2 Acetylene 4 Πg 612 442 -170 1.384
CHONH2 formamide 12 A" 289 86 -203 3.363
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 227 -49 1.214
CH3COCl Acetyl Chloride 15 A" 166 131 -35 1.272
CBr2F2 Methane, dibromodifluoro- 3 A1 140 311 171 0.450
C2F6 hexafluoroethane 4 A1u 68 51 -17 1.323
C3F8 perfluoropropane 13 A2 276 210 -66 1.315
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 521 -111 1.212
CF2CCl2 difluorodichloroethylene 7 B1 1327 560 -767 2.369
CF2CCl2 difluorodichloroethylene 8 B1 989 305 -684 3.246
CF2CCl2 difluorodichloroethylene 11 B2 564 436 -128 1.293
CF2CCl2 difluorodichloroethylene 12 B2 323 178 -145 1.816
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.672
CH3OCHO methyl formate 18 A" 130 93 -37 1.397
C4H8O Furan, tetrahydro- 17 A 286 236 -50 1.214
C4H8O2 1,4-Dioxane 19 Au 288 235 -53 1.227
C5H8 Cyclopentene 18 A' 254 123 -131 2.062
C2H3N3 1H-1,2,4-Triazole 18 A" 640 516 -124 1.241
C2H4O3 trioxolane124 21 B 193 153 -40 1.261
C2H2N4 sym-tetrazine 18 B3u 254 151 -103 1.684
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 331 -878 3.656
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 395 -138 1.350
C6F6 hexafluorobenzene 7 B2g 715 484 -231 1.476
C6F6 hexafluorobenzene 8 B2g 243 177 -66 1.377
C6F6 hexafluorobenzene 20 E2u 175 130 -45 1.345
NH2CN cyanamide 5 A' 408 598 190 0.682
C4H6O2 2,3-Butanedione 9 Ag 614 496 -118 1.237
C4H6O2 2,3-Butanedione 13 Au 1111 918 -193 1.211
C4H6O2 2,3-Butanedione 21 Bg 240 99 -141 2.424
C4H2 Diacetylene 8 Πu 630 516 -114 1.221
C6H4 Benzyne 24 B2 472 367 -105 1.286
C5H12 Propane, 2,2-dimethyl- 12 T1 203 300 97 0.677
C2H3NO3 Oxamic acid 3 A' 2600 3472 872 0.749
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 16 A" 984 793 -191 1.241
C2H3NO3 Oxamic acid 17 A" 815 664 -151 1.227
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.406
C3H6O Oxetane 12 A2 986 809 -177 1.219
C3H6O Oxetane 18 B1 90 64 -26 1.407
C3H6O Oxetane 23 B2 1228 971 -257 1.264
C3O2 Carbon suboxide 7 Πu 61 90 29 0.679
HCNO fulminic acid 5 Π 224 -295 -519 -0.761
Zn(CH3)2 dimethyl zinc 11 E' 134 91 -43 1.474
C5H8 1,4-Pentadiene 16 A 137 289 152 0.475
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.226
CH3ONO Methyl nitrite 15 A" 186 132 -54 1.405
C2F2 difluoroacetylene 4 Πg 270 36 -234 7.484
SiF2+ Silicon difluoride cation 2 A1 350 257 -93 1.362
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.693
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.303
CH3OO methylperoxy radical 12 A" 170 123 -47 1.383
CH3 Methyl radical 2 A2" 606 469 -138 1.293
C4H9N Cyclobutylamine 21 A' 174 130 -44 1.341
CH2OH Hydroxymethyl radical 9 A 234 444 210 0.527
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 157 -107 1.680
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 106 -252 3.391
CH3CO Acetyl radical 4 A' 1420 3020 1600 0.470
OH- hydroxide anion 1 Σ 3738 3319 -419 1.126
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.660
C4H6 Methylenecyclopropane 17 B1 360 287 -73 1.257
HClO4 perchloric acid 12 A" 191 133 -58 1.438
SOCl2 thionyl chloride 4 A' 194 157 -37 1.233
GaF3 Gallium trifluoride 4 E' 192 106 -86 1.806
BrF5 bromine pentafluoride 6 B2 281 208 -73 1.348
CaF2 Calcium difluoride 2 A1 120 95 -25 1.261
ClF3 Chlorine trifluoride 3 A1 328 251 -77 1.308
ClF3 Chlorine trifluoride 6 B2 442 354 -88 1.248
Cl2O Dichlorine monoxide 3 B2 686 536 -150 1.279
SO2Cl2 Sulfuryl chloride 4 A1 218 178 -40 1.222
ZnCN Zinc monocyanide 3 Π 212 105 -107 2.015
NCl3 nitrogen trichloride 3 E 642 505 -137 1.272
PCl5 Phosphorus pentachloride 2 A1' 370 254 -116 1.456
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.281
N2O4 Dinitrogen tetroxide 9 B2u 265 173 -92 1.533
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.450
SF5 Sulfur pentafluoride 9 E 387 307 -80 1.260
Li2O dilithium oxide 3 Πu 112 160 48 0.697
C3 carbon trimer 3 Πu 63 162 99 0.391
CaOH Calcium monohydroxide 2 Σ 353 618 265 0.571
CaOH Calcium monohydroxide 3 Π 609 310 -299 1.962
C4 Carbon tetramer 4 Πg 323 259 -64 1.247
Cu2 Copper dimer 1 Σg 265 427 162 0.620
SiH- silicon monohydride anion 1 Σ 2175 1753 -422 1.241
SF5Cl sulfur chloropentafluoride 5 B1 625 451 -174 1.387
SF5Cl sulfur chloropentafluoride 7 B2 505 299 -206 1.690
SF5Cl sulfur chloropentafluoride 11 E 397 235 -162 1.691
ZnH2 Zinc hydride 3 Πu 633 355 -278 1.782
C2H4O4 Formic acid dimer 13 Au 1050 76 -974 13.737
ClONO2 Chlorine nitrate 7 A' 273 215 -59 1.273
Cl3- trichloride anion 2 Σu 327 270 -57 1.212
H2OH2O water dimer 7 A' 143 213 70 0.673
H2OH2O water dimer 8 A' 103 150 47 0.687
H2OH2O water dimer 11 A" 108 173 65 0.626
H2OH2O water dimer 12 A" 88 -98 -186 -0.902
H2POH Phosphinous acid 9 A" 375 237 -138 1.581
ClOF3 Chlorine trifluoride oxide 5 A' 319 258 -61 1.237
ClOF3 Chlorine trifluoride oxide 6 A' 224 184 -40 1.218
ClOF3 Chlorine trifluoride oxide 9 A" 412 336 -76 1.226
BrONO2 Bromine nitrate 5 A' 564 456 -108 1.237
ZnCH3 Zinc monomethyl 6 E 315 579 264 0.544
ClONO chlorine nitrite 4 A' 406 278 -128 1.458
ClONO chlorine nitrite 5 A' 270 155 -115 1.739
CH3BO Borane, methyloxo- 7 E 897 1415 518 0.634
HSO3 HOSO2 3 A 1296 1065 -231 1.217