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 B3PW91/6-311G*
Calculated values were scaled by 0.9627.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.638
CH3CONH2 Acetamide 20 A 259 199 -60 1.299
CH3COOH Acetic acid 18 A" 93 67 -26 1.384
CH3OH Methyl alcohol 12 A" 200 344 144 0.582
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 312 98 0.686
C2H4+ Ethylene cation 4 Au 84 -435 -519 -0.193
CHONH2 formamide 12 A" 289 215 -74 1.342
C3F8 perfluoropropane 13 A2 276 214 -62 1.287
CH3COOCH3 methyl acetate 27 A" 110 29 -81 3.838
C3H6O 2-Propen-1-ol 24 A 188 114 -75 1.656
C4H8S Thiophene, tetrahydro- 5 A 1464 2951 1487 0.496
C4H8S Thiophene, tetrahydro- 6 A 1441 2951 1510 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2932 1611 0.451
C4H8S Thiophene, tetrahydro- 8 A 1276 2932 1656 0.435
C4H8S Thiophene, tetrahydro- 11 A 1023 1434 411 0.713
C4H8S Thiophene, tetrahydro- 12 A 888 1432 544 0.620
C4H8S Thiophene, tetrahydro- 13 A 829 1319 490 0.629
C4H8S Thiophene, tetrahydro- 14 A 822 1293 471 0.636
C4H8S Thiophene, tetrahydro- 15 A 678 1271 593 0.533
C4H8S Thiophene, tetrahydro- 16 A 472 1250 778 0.377
C4H8S Thiophene, tetrahydro- 17 A 290 1205 915 0.241
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 154 -39 1.254
C5H8 Cyclopentene 18 A' 254 144 -110 1.768
C4H6O2 2,3-Butanedione 21 Bg 240 102 -138 2.348
C5H12 Propane, 2,2-dimethyl- 12 T1 203 308 105 0.658
C2H3NO3 Oxamic acid 3 A' 2600 3484 884 0.746
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.309
HCNO fulminic acid 5 Π 224 154 -70 1.458
C5H8 1,4-Pentadiene 16 A 137 289 152 0.473
CH3ONO Methyl nitrite 15 A" 186 110 -76 1.697
C6H6 Benzvalene 10 A1 996 739 -257 1.347
H2CS- thioformaldehyde anion 4 B1 450 -49 -499 -9.244
NaOH sodium hydroxide 3 Π 300 53 -247 5.645
ZnO zinc monoxide 1 Σ 720 574 -146 1.254
ZnS Zinc sulfide 1 Σ 459 354 -105 1.298
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.294
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.322
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.247
CH3 Methyl radical 2 A2" 606 451 -155 1.343
CH2OH Hydroxymethyl radical 9 A 234 440 206 0.531
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 146 -118 1.810
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.636
HCCN cyanomethylene 5 Π 129 -271 -400 -0.475
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.636
C4H6 Methylenecyclopropane 17 B1 360 278 -82 1.293
CaF2 Calcium difluoride 2 A1 120 80 -40 1.508
ZnF Zinc monofluoride 1 Σ 620 458 -162 1.353
ZnCl Zinc monochloride 1 Σ 391 266 -125 1.469
OClO- Chlorine dioxide anion 2 A1 418 321 -97 1.302
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.439
SF5 Sulfur pentafluoride 9 E 387 308 -80 1.259
TiO2 Titanium dioxide 1 A1 959 369 -590 2.602
SiH- silicon monohydride anion 1 Σ 2175 1724 -451 1.261
H3O+ hydronium cation 2 A1 954 684 -270 1.395
ZnH Zinc monohydride 1 Σ 1608 1105 -502 1.454
FO2 Dioxygen monofluoride 2 A' 579 432 -147 1.341
FO2 Dioxygen monofluoride 3 A' 376 154 -222 2.447
ClOO chloroperoxy radical 2 A' 414 301 -113 1.375
ClOO chloroperoxy radical 3 A' 201 130 -71 1.546
Cl3- trichloride anion 2 Σu 327 251 -76 1.302
OPCl Phosphorus oxychloride 2 A' 308 464 156 0.664
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.695
H2POH Phosphinous acid 9 A" 375 257 -119 1.462
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.622
ZnCH3 Zinc monomethyl 6 E 315 600 285 0.525
ClONO chlorine nitrite 5 A' 270 194 -76 1.395