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 0.9631.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.640
CH3CONH2 Acetamide 20 A 259 198 -60 1.304
CH3COOH Acetic acid 18 A" 93 75 -18 1.247
CH3OH Methyl alcohol 12 A" 200 319 119 0.627
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.271
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 308 94 0.696
C2H4+ Ethylene cation 4 Au 84 -468 -552 -0.180
CHONH2 formamide 12 A" 289 228 -61 1.268
C3F8 perfluoropropane 13 A2 276 215 -61 1.287
CH3COOCH3 methyl acetate 27 A" 110 32 -78 3.435
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.654
CH3OCHO methyl formate 18 A" 130 103 -27 1.264
C4H8S Thiophene, tetrahydro- 5 A 1464 2951 1487 0.496
C4H8S Thiophene, tetrahydro- 6 A 1441 2950 1509 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2931 1610 0.451
C4H8S Thiophene, tetrahydro- 8 A 1276 2931 1655 0.435
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 1261 583 0.538
C4H8S Thiophene, tetrahydro- 16 A 472 1241 769 0.380
C4H8S Thiophene, tetrahydro- 17 A 290 1195 905 0.243
C5H8 Cyclopentene 18 A' 254 142 -112 1.784
C4H6O2 2,3-Butanedione 21 Bg 240 92 -148 2.617
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.675
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.333
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C6H6 Benzvalene 10 A1 996 740 -256 1.346
H2CS- thioformaldehyde anion 4 B1 450 154 -296 2.920
NaOH sodium hydroxide 3 Π 300 112 -188 2.687
ZnO zinc monoxide 1 Σ 720 574 -146 1.253
ZnS Zinc sulfide 1 Σ 459 354 -105 1.297
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.293
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.697
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.317
CH3OO methylperoxy radical 12 A" 170 135 -35 1.257
CH3 Methyl radical 2 A2" 606 481 -125 1.260
CH2OH Hydroxymethyl radical 9 A 234 416 182 0.562
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.796
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.640
HCCN cyanomethylene 5 Π 129 -217 -346 -0.594
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.636
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.278
CaF2 Calcium difluoride 2 A1 120 80 -40 1.508
ZnF Zinc monofluoride 1 Σ 620 459 -161 1.352
ZnCl Zinc monochloride 1 Σ 391 266 -125 1.469
OClO- Chlorine dioxide anion 2 A1 418 321 -97 1.301
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.439
SF5 Sulfur pentafluoride 9 E 387 308 -79 1.258
TiO2 Titanium dioxide 1 A1 959 369 -590 2.601
H3O+ hydronium cation 2 A1 954 760 -194 1.256
ZnH Zinc monohydride 1 Σ 1608 1219 -389 1.319
ClOO chloroperoxy radical 2 A' 414 300 -113 1.377
ClOO chloroperoxy radical 3 A' 201 130 -72 1.551
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
H2OH2O water dimer 11 A" 108 169 61 0.639
H2OH2O water dimer 12 A" 88 67 -21 1.316
H2POH Phosphinous acid 9 A" 375 248 -127 1.511
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.623
ZnCH3 Zinc monomethyl 6 E 315 586 271 0.538
ClONO chlorine nitrite 5 A' 270 194 -76 1.395
HSO3 HOSO2 3 A 1296 1040 -256 1.246