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/6-31+G**
Calculated values were scaled by 0.9642.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.636
CH3COOH Acetic acid 18 A" 93 66 -27 1.415
CH3OH Methyl alcohol 12 A" 200 304 104 0.658
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.270
C2H4+ Ethylene cation 4 Au 84 -455 -539 -0.185
CH3COCl Acetyl Chloride 15 A" 166 123 -43 1.345
C3F8 perfluoropropane 13 A2 276 215 -61 1.284
CH3COOCH3 methyl acetate 27 A" 110 27 -83 4.034
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.706
C4H8S Thiophene, tetrahydro- 5 A 1464 2955 1491 0.495
C4H8S Thiophene, tetrahydro- 6 A 1441 2955 1514 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2934 1613 0.450
C4H8S Thiophene, tetrahydro- 8 A 1276 2933 1657 0.435
C4H8S Thiophene, tetrahydro- 11 A 1023 1436 413 0.713
C4H8S Thiophene, tetrahydro- 12 A 888 1434 546 0.619
C4H8S Thiophene, tetrahydro- 13 A 829 1314 485 0.631
C4H8S Thiophene, tetrahydro- 14 A 822 1293 471 0.636
C4H8S Thiophene, tetrahydro- 15 A 678 1264 586 0.537
C4H8S Thiophene, tetrahydro- 16 A 472 1243 771 0.380
C4H8S Thiophene, tetrahydro- 17 A 290 1196 906 0.242
C4H6O2 2,3-Butanedione 21 Bg 240 107 -133 2.253
C5H12 Propane, 2,2-dimethyl- 12 T1 203 300 97 0.676
C2H3NO3 Oxamic acid 3 A' 2600 3465 865 0.750
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 17 A" 815 647 -168 1.259
C2H3NO3 Oxamic acid 21 A" 162 63 -99 2.587
C3H6O Oxetane 18 B1 90 44 -46 2.039
C3O2 Carbon suboxide 7 Πu 61 167 106 0.366
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
HCCBr bromoacetylene 5 Π 295 450 155 0.656
C6H6 Benzvalene 10 A1 996 740 -256 1.346
H2CS- thioformaldehyde anion 4 B1 450 273 -177 1.646
C4H6O Cyclobutanone 12 A2 1163 916 -247 1.270
C4H6O Cyclobutanone 13 A2 909 607 -302 1.497
C4H6O Cyclobutanone 20 B1 63 12 -51 5.447
NaOH sodium hydroxide 3 Π 300 230 -70 1.306
SiF2+ Silicon difluoride cation 2 A1 350 268 -82 1.306
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.691
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.312
CH3OO methylperoxy radical 12 A" 170 128 -42 1.324
C4H9N Cyclobutylamine 21 A' 174 137 -37 1.275
CH2OH Hydroxymethyl radical 9 A 234 412 178 0.568
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 145 -119 1.818
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 101 -257 3.534
HCCN cyanomethylene 5 Π 129 -240 -369 -0.538
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.270
OClO- Chlorine dioxide anion 2 A1 418 320 -98 1.308
N2O3 Dinitrogen trioxide 9 A" 63 131 68 0.479
SF5 Sulfur pentafluoride 9 E 387 300 -87 1.291
C3O Tricarbon monoxide 5 Π 109 201 92 0.543
C3 carbon trimer 3 Πu 63 179 116 0.354
H3O+ hydronium cation 2 A1 954 738 -216 1.293
ClOO chloroperoxy radical 2 A' 414 289 -124 1.430
ClOO chloroperoxy radical 3 A' 201 111 -90 1.813
Cl3- trichloride anion 2 Σu 327 254 -73 1.287
OPCl Phosphorus oxychloride 2 A' 308 461 153 0.668
OPCl Phosphorus oxychloride 3 A' 492 283 -209 1.736
H2OH2O water dimer 8 A' 103 164 61 0.628
H2OH2O water dimer 11 A" 108 174 66 0.620
H2OH2O water dimer 12 A" 88 137 49 0.641
H2POH Phosphinous acid 9 A" 375 248 -127 1.511
ZnCH3 Zinc monomethyl 6 E 315 585 270 0.538
ClONO chlorine nitrite 5 A' 270 216 -54 1.248
ZnCH2 Zinc methylene 2 A1 1342 2980 1639 0.450
ZnCH2 Zinc methylene 3 A1 514 1268 754 0.405