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 PBEPBE/6-31G*
Calculated values were scaled by 0.9857.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.635
CH3CONH2 Acetamide 20 A 259 155 -104 1.675
CH3COOH Acetic acid 18 A" 93 61 -32 1.528
CH3OH Methyl alcohol 12 A" 200 343 143 0.583
CH3COCH3 Acetone 12 A2 77 32 -45 2.430
C2H6O2S Dimethyl sulfone 13 A2 326 260 -66 1.252
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.264
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 306 92 0.699
C2H4+ Ethylene cation 4 Au 84 -581 -666 -0.145
C2H2 Acetylene 4 Πg 612 445 -167 1.375
CHONH2 formamide 12 A" 289 72 -216 3.989
CH3COCl Acetyl Chloride 15 A" 166 127 -39 1.306
CBr2F2 Methane, dibromodifluoro- 3 A1 140 313 173 0.448
C2F6 hexafluoroethane 4 A1u 68 43 -25 1.587
C3F8 perfluoropropane 13 A2 276 205 -71 1.347
CF2CCl2 difluorodichloroethylene 7 B1 1327 541 -786 2.454
CF2CCl2 difluorodichloroethylene 8 B1 989 309 -680 3.198
CF2CCl2 difluorodichloroethylene 11 B2 564 436 -128 1.293
CF2CCl2 difluorodichloroethylene 12 B2 323 177 -146 1.820
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.646
C2F4 Tetrafluoroethylene 7 B2g 508 414 -94 1.228
C5H8 Cyclopentene 18 A' 254 140 -114 1.818
C2H3N3 1H-1,2,4-Triazole 18 A" 640 522 -118 1.227
C4H4N2 Pyridazine 13 A2 421 341 -80 1.234
C2H2N4 sym-tetrazine 5 Au 335 271 -64 1.237
C2H2N4 sym-tetrazine 18 B3u 254 113 -141 2.253
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 330 -879 3.667
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 398 -135 1.340
C6F6 hexafluorobenzene 7 B2g 715 466 -249 1.535
C6F6 hexafluorobenzene 8 B2g 243 174 -69 1.394
C6F6 hexafluorobenzene 20 E2u 175 129 -46 1.359
NH2CN cyanamide 5 A' 408 589 181 0.692
C4H6O2 2,3-Butanedione 9 Ag 614 497 -117 1.235
C4H6O2 2,3-Butanedione 13 Au 1111 911 -200 1.220
C4H6O2 2,3-Butanedione 21 Bg 240 98 -142 2.438
C4H2 Diacetylene 8 Πu 630 504 -126 1.250
C5H12 Propane, 2,2-dimethyl- 12 T1 203 311 108 0.652
C2H3NO3 Oxamic acid 3 A' 2600 3455 855 0.752
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.289
C2H3NO3 Oxamic acid 16 A" 984 775 -209 1.269
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.372
C3H6O Oxetane 18 B1 90 -6 -95 -15.851
C3O2 Carbon suboxide 7 Πu 61 123 62 0.495
HCNO fulminic acid 5 Π 224 -231 -455 -0.969
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
HCCCl Chloroacetylene 5 Π 326 255 -71 1.279
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.228
CH3ONO Methyl nitrite 15 A" 186 142 -44 1.312
GeO2 Germanium dioxide 3 Πu 196 160 -36 1.223
LiOH lithium hydroxide 3 Π 257 211 -46 1.219
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.288
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.340
FCO+ Carbonyl fluoride cation 3 Π 650 522 -128 1.244
CH3OO methylperoxy radical 12 A" 170 137 -33 1.243
CH3 Methyl radical 2 A2" 606 459 -147 1.320
CH2OH Hydroxymethyl radical 9 A 234 446 212 0.525
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 872 -264 1.303
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 158 -106 1.669
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 105 -253 3.421
CHCl2 dichloromethyl radical 4 A' 190 297 107 0.640
C4H6 Methylenecyclopropane 17 B1 360 273 -87 1.320
C2Cl2 dichloroacetylene 4 Πg 333 202 -131 1.652
HClO4 perchloric acid 12 A" 191 149 -42 1.279
ClFO3 Perchloryl fluoride 6 E 405 320 -85 1.267
SOCl2 thionyl chloride 4 A' 194 158 -36 1.229
MgF2 Magnesium fluoride 3 Πu 165 133 -32 1.242
F2SO Thionyl Fluoride 4 A' 378 306 -72 1.234
SF4 Sulfur tetrafluoride 4 A1 228 171 -57 1.336
BrF3 Bromine trifluoride 3 A1 242 196 -46 1.235
HSO3F Fluorosulfonic acid 11 A 390 317 -73 1.232
BrF5 bromine pentafluoride 6 B2 281 188 -93 1.492
BrF5 bromine pentafluoride 8 E 415 340 -75 1.220
ClF3 Chlorine trifluoride 3 A1 328 259 -69 1.268
ClF3 Chlorine trifluoride 6 B2 442 356 -86 1.243
Cl2O Dichlorine monoxide 3 B2 686 551 -135 1.245
NCl3 nitrogen trichloride 3 E 642 513 -129 1.252
PCl5 Phosphorus pentachloride 2 A1' 370 259 -111 1.427
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.226
N2O4 Dinitrogen tetroxide 9 B2u 265 189 -76 1.404
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.449
SF5 Sulfur pentafluoride 3 A1 554 440 -114 1.258
SF5 Sulfur pentafluoride 8 E 525 430 -95 1.220
SF5 Sulfur pentafluoride 9 E 387 296 -91 1.309
C3 carbon trimer 3 Πu 63 110 46 0.579
CaOH Calcium monohydroxide 2 Σ 353 601 248 0.587
CaOH Calcium monohydroxide 3 Π 609 294 -315 2.072
C4 Carbon tetramer 4 Πg 323 209 -114 1.548
Cu2 Copper dimer 1 Σg 265 410 146 0.645
SiH- silicon monohydride anion 1 Σ 2175 1730 -445 1.257
SF5Cl sulfur chloropentafluoride 5 B1 625 431 -194 1.451
SF5Cl sulfur chloropentafluoride 7 B2 505 287 -218 1.760
SF5Cl sulfur chloropentafluoride 11 E 397 225 -172 1.762
ZnH2 Zinc hydride 3 Πu 633 482 -150 1.312
C2H4O4 Formic acid dimer 13 Au 1050 74 -976 14.222
ClONO2 Chlorine nitrate 7 A' 273 222 -52 1.233
B2H6 Diborane 14 B2u 368 298 -70 1.234
H2OH2O water dimer 6 A' 311 495 184 0.628
H2OH2O water dimer 7 A' 143 251 108 0.570
H2OH2O water dimer 11 A" 108 189 81 0.571
H2OH2O water dimer 12 A" 88 -133 -221 -0.660
H2POH Phosphinous acid 9 A" 375 226 -149 1.659
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.498
ClOF3 Chlorine trifluoride oxide 6 A' 224 171 -53 1.307
ZnCH3 Zinc monomethyl 6 E 315 599 284 0.526
ClONO chlorine nitrite 4 A' 406 299 -107 1.360
ClONO chlorine nitrite 5 A' 270 158 -112 1.712
CH3BO Borane, methyloxo- 7 E 897 1422 525 0.631