National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 QCISD/6-31G*
Calculated values were scaled by 0.9523.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.672
CH3OH Methyl alcohol 12 A" 200 333 133 0.601
CH3COCH3 Acetone 12 A2 77 59 -18 1.316
C6H6 Benzene 8 B2g 703 554 -149 1.268
C2H2 Acetylene 4 Πg 612 398 -214 1.537
CH3CCH propyne 10 E 328 253 -75 1.295
CHONH2 formamide 12 A" 289 -182 -471 -1.585
CBr2F2 Methane, dibromodifluoro- 3 A1 140 323 183 0.434
C3F8 perfluoropropane 13 A2 276 215 -61 1.286
CH3COOCH3 methyl acetate 27 A" 110 73 -37 1.504
C6H4O2 parabenzoquinone 30 B3u 109 83 -25 1.303
C6H4O2 parabenzoquinone 17 B2g 241 183 -58 1.316
C3H6O 2-Propen-1-ol 24 A 188 106 -83 1.781
C5H8 Cyclopentene 18 A' 254 159 -95 1.597
CH3CCCH3 2-Butyne 16 E" 371 226 -145 1.645
C2H3NO3 Oxamic acid 20 A" 315 236 -79 1.335
C2H3NO3 Oxamic acid 16 A" 984 770 -214 1.279
C2H3NO3 Oxamic acid 3 A' 2600 3454 854 0.753
C2H3NO3 Oxamic acid 21 A" 162 38 -124 4.304
NH2CN cyanamide 5 A' 408 659 251 0.619
HCNO fulminic acid 5 Π 224 -37 -261 -6.129
C3H6O Oxetane 18 B1 90 -52 -141 -1.739
C6H4F2 1,4-difluorobenzene 16 B2g 692 539 -153 1.283
C4H2 Diacetylene 8 Πu 630 485 -145 1.299
C4H2 Diacetylene 7 Πg 482 332 -150 1.450
C4H6O2 2,3-Butanedione 21 Bg 240 121 -119 1.977
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
HCCCl Chloroacetylene 5 Π 326 217 -109 1.503
COBr2 Carbonic dibromide 4 B1 757 493 -264 1.535
COBr2 Carbonic dibromide 6 B2 512 330 -182 1.550
C2F2 difluoroacetylene 4 Πg 270 197 -73 1.368
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1720 -1250 1.726
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1447 -1482 2.025
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1056 -330 1.312
C5H8O Methyl cyclopropyl ketone 10 A' 1352 959 -393 1.410
C5H8O Methyl cyclopropyl ketone 11 A' 1201 906 -295 1.326
C5H8O Methyl cyclopropyl ketone 12 A' 1170 735 -435 1.592
C5H8O Methyl cyclopropyl ketone 13 A' 1096 361 -735 3.039
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3024 1996 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1430 565 0.605
C5H8O Methyl cyclopropyl ketone 32 A" 822 1184 362 0.694
C5H8O Methyl cyclopropyl ketone 33 A" 601 1031 430 0.583
C5H8O Methyl cyclopropyl ketone 34 A" 265 582 317 0.455
GeO2 Germanium dioxide 3 Πu 196 152 -43 1.285
NaOH sodium hydroxide 3 Π 300 100 -200 2.999
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 111 -60 1.547
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 336 -120 1.359
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.662
CH3 Methyl radical 2 A2" 606 412 -195 1.472
CH2OH Hydroxymethyl radical 9 A 234 426 192 0.549
CH2OH Hydroxymethyl radical 8 A 482 712 230 0.677
CHCl2 dichloromethyl radical 4 A' 190 298 108 0.637
C4H6 Methylenecyclopropane 17 B1 360 271 -89 1.329
C2Cl2 dichloroacetylene 4 Πg 333 180 -153 1.853
C2Cl2+ dichloroacetylene cation 5 Πu 233 168 -65 1.388
BF3+ boron trifluoride cation 4 E' 411 -1058 -1469 -0.388
BF3+ boron trifluoride cation 3 E' 1662 574 -1087 2.892
CuCl Copper monochloride 1 Σ 418 266 -152 1.570
FOOF Perfluoroperoxide 1 A 1210 957 -253 1.264
BrF5 bromine pentafluoride 6 B2 281 222 -59 1.263
D2O Deuterium oxide 3 B2 2788 3691 903 0.755
D2O Deuterium oxide 2 A1 1178 1662 484 0.709
D2O Deuterium oxide 1 A1 2671 3571 900 0.748
ZnCN Zinc monocyanide 3 Π 212 81 -131 2.606
PCl5 Phosphorus pentachloride 2 A1' 370 279 -91 1.327
N2O3 Dinitrogen trioxide 9 A" 63 134 71 0.469
NO3 Nitrogen trioxide 3 E' 1492 1108 -385 1.347
NO3 Nitrogen trioxide 4 E' 360 119 -241 3.033
Li2O dilithium oxide 3 Πu 112 43 -69 2.616
C3 carbon trimer 3 Πu 63 47 -16 1.338
TiO Titanium monoxide 1 Σ 1009 4454 3445 0.227
CaOH Calcium monohydroxide 2 Σ 353 607 254 0.582
CaOH Calcium monohydroxide 3 Π 609 376 -233 1.621
C4 Carbon tetramer 4 Πg 323 255 -68 1.267
CuF Copper monofluoride 1 Σ 623 477 -146 1.306
DS Mercapto-d 1 Σ 1886 2557 672 0.737
SF5Cl sulfur chloropentafluoride 5 B1 625 453 -172 1.381
SF5Cl sulfur chloropentafluoride 7 B2 505 311 -194 1.625
SF5Cl sulfur chloropentafluoride 11 E 397 244 -153 1.630
ZnH2 Zinc hydride 3 Πu 633 473 -159 1.337
Cl3- trichloride anion 2 Σu 327 222 -105 1.476
H2POH Phosphinous acid 9 A" 375 251 -125 1.497
Mg2 Magnesium diatomic 1 Σg 51 299 248 0.171
ZnCH3 Zinc monomethyl 6 E 315 601 286 0.524
CH3BO Borane, methyloxo- 7 E 897 1444 547 0.621