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/6-311G**
Calculated values were scaled by 0.9877.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 184 71 0.614
CH3COOH Acetic acid 18 A" 93 75 -18 1.236
CH3OH Methyl alcohol 12 A" 200 332 132 0.602
C2H6O2S Dimethyl sulfone 20 B1 262 212 -50 1.235
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 320 106 0.669
C2H4+ Ethylene cation 4 Au 84 -860 -945 -0.098
CH3COCl Acetyl Chloride 15 A" 166 136 -30 1.223
CBr2F2 Methane, dibromodifluoro- 3 A1 140 334 194 0.420
C2F6 hexafluoroethane 4 A1u 68 43 -25 1.589
C3F8 perfluoropropane 13 A2 276 206 -70 1.337
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 60 -15 1.252
CF2CCl2 difluorodichloroethylene 7 B1 1327 590 -737 2.250
CF2CCl2 difluorodichloroethylene 8 B1 989 318 -671 3.113
CF2CCl2 difluorodichloroethylene 11 B2 564 449 -115 1.257
CF2CCl2 difluorodichloroethylene 12 B2 323 174 -149 1.853
C3H6O 2-Propen-1-ol 22 A 377 309 -68 1.221
C3H6O 2-Propen-1-ol 24 A 188 120 -68 1.562
CH3OCHO methyl formate 18 A" 130 86 -44 1.516
C5H8 Cyclopentene 18 A' 254 168 -86 1.512
C4H4N2 Pyridazine 13 A2 421 337 -84 1.249
C2H2N4 sym-tetrazine 5 Au 335 262 -73 1.278
C2H2N4 sym-tetrazine 18 B3u 254 -27 -281 -9.512
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 534 183 0.657
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 332 -877 3.647
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 412 -121 1.293
C6F6 hexafluorobenzene 8 B2g 243 177 -66 1.374
C6F6 hexafluorobenzene 20 E2u 175 131 -44 1.331
C4H6O2 2,3-Butanedione 13 Au 1111 876 -235 1.268
C4H6O2 2,3-Butanedione 16 Au 48 -34 -82 -1.409
C4H6O2 2,3-Butanedione 21 Bg 240 49 -191 4.862
C5H12 Propane, 2,2-dimethyl- 12 T1 203 325 122 0.625
C2H3NO3 Oxamic acid 3 A' 2600 3432 832 0.758
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.268
C2H3NO3 Oxamic acid 21 A" 162 87 -75 1.865
C3H6O Oxetane 12 A2 986 809 -177 1.219
C3H6O Oxetane 18 B1 90 -6 -95 -16.322
C3O2 Carbon suboxide 7 Πu 61 95 34 0.643
HCNO fulminic acid 5 Π 224 152 -72 1.475
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 182 -45 1.246
CH3SSCH3 Disulfide, dimethyl 13 A 117 86 -31 1.356
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 138 -32 1.229
LiOH lithium hydroxide 3 Π 257 373 117 0.687
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.333
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.661
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.333
C2H Ethynyl radical 3 Π 372 279 -93 1.333
CH3OO methylperoxy radical 12 A" 170 137 -33 1.241
CH2OH Hydroxymethyl radical 9 A 234 381 147 0.614
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 876 -260 1.297
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 162 -102 1.631
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 106 -252 3.373
CHCl2 dichloromethyl radical 4 A' 190 272 82 0.698
C4H6 Methylenecyclopropane 17 B1 360 279 -81 1.291
C2Cl2 dichloroacetylene 4 Πg 333 252 -81 1.320
HClO4 perchloric acid 12 A" 191 154 -37 1.240
SF4 Sulfur tetrafluoride 4 A1 228 187 -41 1.218
BrF3 Bromine trifluoride 3 A1 242 198 -44 1.221
BrF5 bromine pentafluoride 6 B2 281 193 -88 1.455
ClF3 Chlorine trifluoride 3 A1 328 257 -71 1.277
ClF3 Chlorine trifluoride 6 B2 442 355 -87 1.246
ZnCl Zinc monochloride 1 Σ 391 289 -101 1.350
PCl5 Phosphorus pentachloride 2 A1' 370 264 -106 1.402
S8 Octasulfur 3 B1 411 316 -95 1.300
N2O4 Dinitrogen tetroxide 9 B2u 265 217 -48 1.221
N2O3 Dinitrogen trioxide 9 A" 63 155 92 0.407
SF5 Sulfur pentafluoride 3 A1 554 453 -101 1.222
SF5 Sulfur pentafluoride 9 E 387 304 -84 1.275
C3 carbon trimer 3 Πu 63 -82 -145 -0.775
SiH- silicon monohydride anion 1 Σ 2175 1761 -414 1.235
SF5Cl sulfur chloropentafluoride 5 B1 625 443 -182 1.410
SF5Cl sulfur chloropentafluoride 7 B2 505 299 -206 1.691
SF5Cl sulfur chloropentafluoride 11 E 397 236 -161 1.680
H3O+ hydronium cation 2 A1 954 677 -278 1.410
C2H4O4 Formic acid dimer 2 Ag 2949 2038 -911 1.447
C2H4O4 Formic acid dimer 13 Au 1050 80 -970 13.071
C2H4O4 Formic acid dimer 18 Bu 2939 2269 -669 1.295
C2H4O4 Formic acid dimer 24 Bu 268 444 176 0.603
ClOO chloroperoxy radical 3 A' 201 312 111 0.646
B2H6 Diborane 14 B2u 368 268 -100 1.374
H2OH2O water dimer 6 A' 311 460 149 0.677
H2OH2O water dimer 7 A' 143 270 127 0.529
H2OH2O water dimer 10 A" 523 776 253 0.674
H2OH2O water dimer 11 A" 108 181 73 0.598
H2OH2O water dimer 12 A" 88 -129 -217 -0.682
H2POH Phosphinous acid 9 A" 375 247 -128 1.520
Mg2 Magnesium diatomic 1 Σg 51 119 68 0.430
ClOF3 Chlorine trifluoride oxide 5 A' 319 258 -61 1.238
ClOF3 Chlorine trifluoride oxide 6 A' 224 180 -44 1.242
ClOF3 Chlorine trifluoride oxide 9 A" 412 335 -77 1.228
ZnCH3 Zinc monomethyl 6 E 315 589 274 0.534
ClONO chlorine nitrite 4 A' 406 330 -76 1.228
ClONO chlorine nitrite 5 A' 270 162 -108 1.665
CH3BO Borane, methyloxo- 7 E 897 1364 467 0.657
HSO3 HOSO2 3 A 1296 1049 -247 1.236