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 B3LYP/aug-cc-pVDZ
Calculated values were scaled by 0.9704.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.623
CH3COOH Acetic acid 18 A" 93 66 -27 1.400
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
C2H6O2S Dimethyl sulfone 19 B1 396 320 -76 1.238
C2H6O2S Dimethyl sulfone 20 B1 262 179 -83 1.464
C2H4+ Ethylene cation 4 Au 84 -472 -556 -0.178
CH3COCl Acetyl Chloride 15 A" 166 132 -34 1.262
C3F8 perfluoropropane 13 A2 276 215 -61 1.281
CH3COOCH3 methyl acetate 27 A" 110 28 -82 3.982
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.721
CH3OCHO methyl formate 11 A' 767 614 -153 1.250
CH3OCHO methyl formate 17 A" 332 189 -143 1.758
CH3OCHO methyl formate 18 A" 130 58 -72 2.232
C5H12 Pentane 23 A2 131 103 -28 1.275
C4H8S Thiophene, tetrahydro- 5 A 1464 2969 1505 0.493
C4H8S Thiophene, tetrahydro- 6 A 1441 2969 1528 0.485
C4H8S Thiophene, tetrahydro- 7 A 1321 2950 1629 0.448
C4H8S Thiophene, tetrahydro- 8 A 1276 2949 1673 0.433
C4H8S Thiophene, tetrahydro- 12 A 888 1419 531 0.626
C4H8S Thiophene, tetrahydro- 13 A 829 1309 480 0.633
C4H8S Thiophene, tetrahydro- 14 A 822 1285 463 0.640
C4H8S Thiophene, tetrahydro- 15 A 678 1250 572 0.542
C4H8S Thiophene, tetrahydro- 16 A 472 1233 761 0.383
C4H8S Thiophene, tetrahydro- 17 A 290 1192 902 0.243
C5H8 Cyclopentene 18 A' 254 123 -131 2.064
C4H6O2 2,3-Butanedione 21 Bg 240 115 -125 2.096
C4H2 Diacetylene 7 Πg 482 -61 -543 -7.934
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.668
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.255
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.433
CH3CCCH3 2-Butyne 16 E" 371 279 -92 1.330
C3H6O Oxetane 18 B1 90 51 -39 1.770
C3H6O Oxetane 23 B2 1228 991 -237 1.240
HCNO fulminic acid 5 Π 224 122 -102 1.840
CH3OC2H5 Ethane, methoxy- 29 A" 248 197 -51 1.262
C5H8 1,4-Pentadiene 16 A 137 290 153 0.473
CH3SSCH3 Disulfide, dimethyl 13 A 117 90 -27 1.305
C6H6 Benzvalene 10 A1 996 737 -259 1.351
H2CS- thioformaldehyde anion 4 B1 450 302 -148 1.488
C4N2 2-Butynedinitrile 7 Πg 263 184 -79 1.430
SiF2+ Silicon difluoride cation 2 A1 350 260 -90 1.347
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.685
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.295
CH3OO methylperoxy radical 12 A" 170 125 -45 1.359
C4H9N Cyclobutylamine 21 A' 174 136 -38 1.279
CH2OH Hydroxymethyl radical 9 A 234 390 156 0.600
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 868 -268 1.309
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 176 -88 1.503
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 105 -253 3.397
HCCN cyanomethylene 5 Π 129 -302 -431 -0.427
SO2F2 Sulfuryl fluoride 5 A2 388 312 -76 1.242
H2CCCCH2 Butatriene 10 B2g 544 395 -149 1.379
H2CCCCH2 Butatriene 16 B3g 330 67 -263 4.953
C3H3 Propargyl radical 7 B1 490 393 -97 1.246
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.656
C4H6 Methylenecyclopropane 17 B1 360 268 -92 1.342
HClO4 perchloric acid 12 A" 191 129 -62 1.483
ClFO3 Perchloryl fluoride 6 E 405 316 -89 1.280
F2SO Thionyl Fluoride 4 A' 378 303 -75 1.246
HSO3F Fluorosulfonic acid 11 A 390 315 -75 1.240
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.279
OClO- Chlorine dioxide anion 2 A1 418 321 -97 1.301
N2O4 Dinitrogen tetroxide 9 B2u 265 213 -52 1.242
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.469
SF5 Sulfur pentafluoride 3 A1 554 446 -108 1.243
SF5 Sulfur pentafluoride 9 E 387 294 -93 1.315
C3 carbon trimer 3 Πu 63 -115 -178 -0.552
C4 Carbon tetramer 4 Πg 323 157 -166 2.056
ClOO chloroperoxy radical 2 A' 414 316 -98 1.309
ClOO chloroperoxy radical 3 A' 201 115 -86 1.746
Cl3- trichloride anion 2 Σu 327 256 -71 1.276
OPCl Phosphorus oxychloride 2 A' 308 460 152 0.670
OPCl Phosphorus oxychloride 3 A' 492 278 -214 1.770
H2OH2O water dimer 8 A' 103 149 46 0.690
H2POH Phosphinous acid 9 A" 375 229 -147 1.642
ZnCN Zinc monocyanide 3 Π 212 164 -48 1.294