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 HF/CEP-31G*
Calculated values were scaled by 0.898.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.671
CH3OH Methyl alcohol 12 A" 200 307 107 0.651
CH3COCH3 Acetone 12 A2 77 58 -19 1.337
CHONH2 formamide 12 A" 289 -166 -454 -1.743
CH3NO2 Methane, nitro- 11 A" 1583 3045 1462 0.520
CH3COOCH3 methyl acetate 27 A" 110 77 -33 1.428
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.776
C5H8 Cyclopentene 18 A' 254 177 -77 1.432
NH2CN cyanamide 5 A' 408 680 272 0.600
C4H6O2 2,3-Butanedione 21 Bg 240 120 -120 1.993
C6H4 Benzyne 24 B2 472 82 -390 5.744
C2H3NO3 Oxamic acid 3 A' 2600 3451 851 0.753
C2H3NO3 Oxamic acid 21 A" 162 30 -132 5.451
C3O2 Carbon suboxide 7 Πu 61 159 98 0.384
HCNO fulminic acid 5 Π 224 540 316 0.415
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1769 -1201 1.679
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1431 -1498 2.047
C5H8O Methyl cyclopropyl ketone 10 A' 1352 949 -403 1.425
C5H8O Methyl cyclopropyl ketone 11 A' 1201 880 -321 1.365
C5H8O Methyl cyclopropyl ketone 12 A' 1170 719 -451 1.627
C5H8O Methyl cyclopropyl ketone 13 A' 1096 349 -747 3.139
C5H8O Methyl cyclopropyl ketone 30 A" 1028 2987 1959 0.344
C5H8O Methyl cyclopropyl ketone 31 A" 865 1418 553 0.610
C5H8O Methyl cyclopropyl ketone 33 A" 601 1036 435 0.580
C5H8O Methyl cyclopropyl ketone 34 A" 265 581 316 0.456
LiOH lithium hydroxide 3 Π 257 367 111 0.698
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.684
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 123 -48 1.386
C2H+ Ethynyl cation 3 Π 550 844 295 0.651
CH3 Methyl radical 2 A2" 606 288 -319 2.107
CH2OH Hydroxymethyl radical 8 A 482 783 301 0.616
CH2OH Hydroxymethyl radical 9 A 234 372 138 0.630
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 848 -288 1.340
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 142 -122 1.854
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 97 -261 3.674
H2CCCCH2 Butatriene 16 B3g 330 197 -133 1.671
CHCl2 dichloromethyl radical 4 A' 190 283 93 0.670
FOOF Perfluoroperoxide 2 A 630 1044 414 0.604
FOOF Perfluoroperoxide 5 B 614 1030 416 0.596
PCl5 Phosphorus pentachloride 2 A1' 370 277 -93 1.338
N2O4 Dinitrogen tetroxide 3 Ag 265 408 143 0.649
N2O4 Dinitrogen tetroxide 4 Au 82 54 -28 1.520
N2O3 Dinitrogen trioxide 6 A' 241 413 172 0.584
N2O3 Dinitrogen trioxide 7 A' 205 326 121 0.628
N2O3 Dinitrogen trioxide 8 A" 414 608 194 0.681
N2O3 Dinitrogen trioxide 9 A" 63 96 33 0.654
NS Mononitrogen monosulfide 1 Σ 1219 789 -429 1.544
SiN Silicon nitride 1 Σ 1151 779 -372 1.478
Li2O dilithium oxide 3 Πu 112 183 71 0.611
C3 carbon trimer 3 Πu 63 260 197 0.244
SiP Silicon monophosphide 1 Σ 616 413 -203 1.492
PS phosphorus sulfide 1 Σ 739 481 -258 1.538
CP Carbon monophosphide 1 Σ 1240 873 -367 1.421
BH3CO Borane carbonyl 4 A1 691 440 -251 1.570
SF5Cl sulfur chloropentafluoride 7 B2 505 331 -174 1.524
SF5Cl sulfur chloropentafluoride 11 E 397 258 -139 1.542
AlO Aluminum monoxide 1 Σ 979 698 -282 1.404
ClOO chloroperoxy radical 2 A' 414 644 231 0.642
ClOO chloroperoxy radical 3 A' 201 402 200 0.502
PN+ phosphorus nitride cation 1 Σ 1200 611 -589 1.962
Cl3- trichloride anion 2 Σu 327 -82 -409 -3.979
F3- trifluoride anion 2 Σu 550 -417 -967 -1.320
H2POH Phosphinous acid 9 A" 375 260 -116 1.446
Mg2 Magnesium diatomic 1 Σg 51 2 -49 20.905
NNS Nitrogen sulfide 2 Σ 752 537 -215 1.401
ClONO chlorine nitrite 4 A' 406 681 275 0.596
CH3BO Borane, methyloxo- 7 E 897 1430 533 0.627
HSO3 HOSO2 4 A 1097 813 -285 1.350
ONONO Nitrosyl nitrite 9 B2 380 714 334 0.533