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/6-311G**
Calculated values were scaled by 0.9668.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 190 -69 1.363
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.633
CH3OH Methyl alcohol 12 A" 200 319 119 0.626
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.294
C2H4+ Ethylene cation 4 Au 84 -472 -556 -0.178
CHONH2 formamide 12 A" 289 213 -76 1.354
C2F6 hexafluoroethane 4 A1u 68 52 -16 1.297
C3F8 perfluoropropane 13 A2 276 216 -60 1.277
CH3COOCH3 methyl acetate 27 A" 110 38 -72 2.867
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.655
CH3OCHO methyl formate 18 A" 130 104 -26 1.251
C4H8S Thiophene, tetrahydro- 5 A 1464 2954 1490 0.496
C4H8S Thiophene, tetrahydro- 6 A 1441 2953 1512 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- 11 A 1023 1437 414 0.712
C4H8S Thiophene, tetrahydro- 12 A 888 1434 546 0.619
C4H8S Thiophene, tetrahydro- 13 A 829 1317 488 0.629
C4H8S Thiophene, tetrahydro- 14 A 822 1297 475 0.634
C4H8S Thiophene, tetrahydro- 15 A 678 1268 590 0.535
C4H8S Thiophene, tetrahydro- 16 A 472 1249 777 0.378
C4H8S Thiophene, tetrahydro- 17 A 290 1201 911 0.242
C5H8 Cyclopentene 18 A' 254 135 -119 1.875
C4H6O2 2,3-Butanedione 21 Bg 240 97 -143 2.480
C5H12 Propane, 2,2-dimethyl- 12 T1 203 299 96 0.679
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 15 A' 328 262 -66 1.253
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.353
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
C6H6 Benzvalene 10 A1 996 739 -257 1.348
H2CS- thioformaldehyde anion 4 B1 450 116 -334 3.896
ZnO zinc monoxide 1 Σ 720 544 -176 1.323
ZnS Zinc sulfide 1 Σ 459 337 -122 1.360
SiF2+ Silicon difluoride cation 2 A1 350 269 -81 1.300
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.306
C2H Ethynyl radical 3 Π 372 293 -79 1.270
CH3OO methylperoxy radical 12 A" 170 134 -36 1.270
CH2OH Hydroxymethyl radical 9 A 234 424 190 0.552
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 148 -116 1.787
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.597
HCCN cyanomethylene 5 Π 129 -168 -297 -0.767
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.283
CaF2 Calcium difluoride 2 A1 120 84 -36 1.422
ZnF Zinc monofluoride 1 Σ 620 436 -184 1.421
ZnCl Zinc monochloride 1 Σ 391 249 -142 1.571
OClO- Chlorine dioxide anion 2 A1 418 309 -109 1.351
S8 Octasulfur 3 B1 411 321 -90 1.281
N2O3 Dinitrogen trioxide 9 A" 63 145 82 0.436
SF5 Sulfur pentafluoride 9 E 387 300 -87 1.290
C3 carbon trimer 3 Πu 63 104 41 0.609
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
H3O+ hydronium cation 2 A1 954 754 -200 1.265
ZnH Zinc monohydride 1 Σ 1608 1121 -487 1.435
ClOO chloroperoxy radical 2 A' 414 280 -133 1.476
ClOO chloroperoxy radical 3 A' 201 129 -73 1.563
Cl3- trichloride anion 2 Σu 327 246 -81 1.330
OPCl Phosphorus oxychloride 2 A' 308 447 139 0.689
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.747
H2OH2O water dimer 11 A" 108 170 62 0.634
H2OH2O water dimer 12 A" 88 -19 -107 -4.578
H2POH Phosphinous acid 9 A" 375 244 -131 1.535
ZnCH3 Zinc monomethyl 3 A1 445 350 -95 1.272
ZnCH3 Zinc monomethyl 6 E 315 579 264 0.544
ClONO chlorine nitrite 4 A' 406 318 -88 1.275
ClONO chlorine nitrite 5 A' 270 189 -81 1.431
ZnCH2 Zinc methylene 3 A1 514 409 -105 1.257