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/6-31+G**
Calculated values were scaled by 0.9454.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 69 -24 1.352
CH3OH Methyl alcohol 12 A" 200 304 104 0.659
C6H6 Benzene 8 B2g 703 404 -299 1.739
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 307 93 0.696
C2H2 Acetylene 4 Πg 612 443 -169 1.381
CH3CCH propyne 10 E 328 251 -77 1.309
CHONH2 formamide 12 A" 289 -168 -457 -1.715
CH3COCl Acetyl Chloride 15 A" 166 121 -45 1.377
CBr2F2 Methane, dibromodifluoro- 3 A1 140 325 185 0.430
C3F8 perfluoropropane 13 A2 276 216 -60 1.279
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 57 -18 1.326
CH3COOCH3 methyl acetate 27 A" 110 45 -65 2.454
C9H8 Indene 40 A" 690 472 -218 1.461
C9H8 Indene 41 A" 549 432 -117 1.271
C6H5CHO benzaldehyde 32 A" 688 440 -248 1.563
C6H4O2 parabenzoquinone 23 B3g 3044 953 -2091 3.194
C6H4O2 parabenzoquinone 24 B3g 1374 813 -561 1.689
C6H4O2 parabenzoquinone 25 B3g 1211 722 -489 1.676
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.797
C6H5Cl chlorobenzene 18 B1 685 445 -239 1.537
C5H12 Pentane 23 A2 131 97 -34 1.356
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 149 -44 1.293
C2Cl4 Tetrachloroethylene 7 B2g 512 296 -216 1.728
C5H8 Cyclopentene 18 A' 254 164 -90 1.550
C3H4N2 1H-Imidazole 21 A" 539 423 -116 1.273
C2H3N3 1H-1,2,4-Triazole 18 A" 640 481 -159 1.330
C4H4N2 Pyridazine 13 A2 421 328 -93 1.282
NH2CN cyanamide 5 A' 408 629 221 0.649
C3H6O Oxetane 18 B1 90 -81 -171 -1.109
C3O2 Carbon suboxide 7 Πu 61 119 58 0.511
C6H5F Fluorobenzene 18 B1 685 482 -203 1.421
C4H6O2 2,3-Butanedione 21 Bg 240 108 -132 2.229
C4H6O2 2,3-Butanedione 16 Au 48 35 -13 1.391
HCNO fulminic acid 5 Π 224 -64 -288 -3.529
C6H4F2 1,4-difluorobenzene 16 B2g 692 462 -230 1.499
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
HCCCl Chloroacetylene 5 Π 326 216 -110 1.508
COBr2 Carbonic dibromide 4 B1 757 503 -254 1.505
COBr2 Carbonic dibromide 6 B2 512 338 -174 1.515
CH3SSCH3 Disulfide, dimethyl 13 A 117 91 -26 1.285
C6H8 1,4-Cyclohexadiene 19 B1u 108 75 -33 1.443
C6H8 1,4-Cyclohexadiene 23 B2g 403 291 -112 1.386
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1683 -1287 1.765
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1434 -1495 2.043
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1052 -334 1.318
C5H8O Methyl cyclopropyl ketone 10 A' 1352 950 -402 1.424
C5H8O Methyl cyclopropyl ketone 11 A' 1201 893 -308 1.344
C5H8O Methyl cyclopropyl ketone 12 A' 1170 725 -445 1.613
C5H8O Methyl cyclopropyl ketone 13 A' 1096 357 -739 3.074
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3033 2005 0.339
C5H8O Methyl cyclopropyl ketone 31 A" 865 1424 559 0.607
C5H8O Methyl cyclopropyl ketone 32 A" 822 1177 355 0.698
C5H8O Methyl cyclopropyl ketone 33 A" 601 1017 416 0.591
C5H8O Methyl cyclopropyl ketone 34 A" 265 574 309 0.462
C6H8 (E)-hexa-1,3,5-triene 24 Bg 217 139 -78 1.563
C4N2 2-Butynedinitrile 6 Πg 504 291 -213 1.729
C4N2 2-Butynedinitrile 7 Πg 263 149 -114 1.766
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.678
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 320 -136 1.425
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 93 -78 1.832
C6H5O phenoxy radical 19 B1 472 366 -106 1.290
CH3 Methyl radical 2 A2" 606 458 -148 1.324
CH2OH Hydroxymethyl radical 9 A 234 420 186 0.557
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 249 -111 1.448
C2Cl2 dichloroacetylene 4 Πg 333 60 -273 5.508
C2Cl2+ dichloroacetylene cation 4 Πg 318 223 -95 1.425
C2Cl2+ dichloroacetylene cation 5 Πu 233 164 -69 1.421
SiO2 silicon dioxide 3 Πu 273 211 -62 1.293
BF3+ boron trifluoride cation 3 E' 1662 578 -1083 2.874
BF3+ boron trifluoride cation 4 E' 411 -992 -1403 -0.414
AsH3+ Arsine cation 2 A1 452 664 212 0.681
PCl5 Phosphorus pentachloride 2 A1' 370 272 -98 1.362
O3 Ozone 3 B2 1042 812 -230 1.283
N2O3 Dinitrogen trioxide 9 A" 63 120 57 0.525
Li2O dilithium oxide 3 Πu 112 53 -58 2.098
C3 carbon trimer 3 Πu 63 -109 -172 -0.584
TiO Titanium monoxide 1 Σ 1009 678 -331 1.489
CaOH Calcium monohydroxide 2 Σ 353 551 198 0.640
CaOH Calcium monohydroxide 3 Π 609 407 -202 1.498
C4 Carbon tetramer 4 Πg 323 190 -133 1.704
SF5Cl sulfur chloropentafluoride 5 B1 625 446 -179 1.401
SF5Cl sulfur chloropentafluoride 7 B2 505 306 -199 1.652
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.635
Cl3- trichloride anion 2 Σu 327 194 -133 1.685
Mg2 Magnesium diatomic 1 Σg 51 15 -37 3.516
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530
Al2 Aluminum diatomic 1 Σg 286 432 146 0.661
H2POH Phosphinous acid 9 A" 375 260 -115 1.444
F3- trifluoride anion 2 Σu 550 306 -244 1.799
CH3BO Borane, methyloxo- 7 E 897 1423 527 0.630
H2OH2O water dimer 12 A" 88 134 46 0.655
H2OH2O water dimer 11 A" 108 161 53 0.669
H2OH2O water dimer 8 A' 103 157 54 0.657