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-121G*
Calculated values were scaled by 0.9034.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 166 53 0.680
CH3OH Methyl alcohol 12 A" 200 311 111 0.643
CHONH2 formamide 12 A" 289 -165 -454 -1.745
CH3COOCH3 methyl acetate 27 A" 110 70 -40 1.572
C6H4O2 parabenzoquinone 17 B2g 241 181 -60 1.334
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.747
C5H8 Cyclopentene 18 A' 254 144 -110 1.769
NH2CN cyanamide 5 A' 408 691 283 0.590
C4H6O2 2,3-Butanedione 21 Bg 240 115 -125 2.089
C4H2 Diacetylene 6 Πg 627 1228 601 0.510
C4H2 Diacetylene 7 Πg 482 708 226 0.681
C4H2 Diacetylene 8 Πu 630 925 295 0.681
C6H4 Benzyne 24 B2 472 244 -228 1.932
C2H3NO3 Oxamic acid 3 A' 2600 3456 856 0.752
C2H3NO3 Oxamic acid 20 A" 315 227 -88 1.388
C2H3NO3 Oxamic acid 21 A" 162 18 -144 9.168
C3O2 Carbon suboxide 7 Πu 61 148 87 0.411
HCNO fulminic acid 5 Π 224 543 319 0.412
C5H8 1,4-Pentadiene 16 A 137 286 149 0.479
C2F2 difluoroacetylene 4 Πg 270 415 145 0.651
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1754 -1216 1.693
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1444 -1485 2.028
C5H8O Methyl cyclopropyl ketone 10 A' 1352 949 -403 1.425
C5H8O Methyl cyclopropyl ketone 11 A' 1201 878 -323 1.369
C5H8O Methyl cyclopropyl ketone 12 A' 1170 718 -452 1.630
C5H8O Methyl cyclopropyl ketone 13 A' 1096 351 -745 3.119
C5H8O Methyl cyclopropyl ketone 30 A" 1028 2974 1946 0.346
C5H8O Methyl cyclopropyl ketone 31 A" 865 1429 564 0.605
C5H8O Methyl cyclopropyl ketone 32 A" 822 1183 361 0.695
C5H8O Methyl cyclopropyl ketone 33 A" 601 1043 442 0.576
C5H8O Methyl cyclopropyl ketone 34 A" 265 584 319 0.454
C4H6O Cyclobutanone 13 A2 909 626 -283 1.452
C4H6O Cyclobutanone 20 B1 63 8 -55 8.157
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.685
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 119 -52 1.432
C2H+ Ethynyl cation 3 Π 550 861 311 0.638
CH3 Methyl radical 2 A2" 606 265 -342 2.291
CH2OH Hydroxymethyl radical 8 A 482 787 305 0.612
CH2OH Hydroxymethyl radical 9 A 234 377 143 0.621
ClCO carbonyl monochloride 3 A' 335 135 -199 2.472
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 844 -292 1.345
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 128 -136 2.060
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 90 -268 3.993
CHCl2 dichloromethyl radical 4 A' 190 285 95 0.667
FOOF Perfluoroperoxide 2 A 630 1047 417 0.602
FOOF Perfluoroperoxide 5 B 614 1033 419 0.594
PCl5 Phosphorus pentachloride 2 A1' 370 277 -93 1.334
N2O4 Dinitrogen tetroxide 3 Ag 265 411 146 0.644
N2O4 Dinitrogen tetroxide 4 Au 82 49 -33 1.665
N2O3 Dinitrogen trioxide 6 A' 241 405 164 0.595
N2O3 Dinitrogen trioxide 7 A' 205 328 123 0.626
N2O3 Dinitrogen trioxide 8 A" 414 607 193 0.682
NS Mononitrogen monosulfide 1 Σ 1219 795 -424 1.533
SiN Silicon nitride 1 Σ 1151 780 -372 1.477
C3 carbon trimer 3 Πu 63 274 211 0.231
SiP Silicon monophosphide 1 Σ 616 410 -206 1.504
PS phosphorus sulfide 1 Σ 739 477 -262 1.549
CP Carbon monophosphide 1 Σ 1240 879 -361 1.411
BH3CO Borane carbonyl 4 A1 691 453 -238 1.524
SF5Cl sulfur chloropentafluoride 7 B2 505 332 -173 1.520
SF5Cl sulfur chloropentafluoride 11 E 397 258 -139 1.541
AlO Aluminum monoxide 1 Σ 979 693 -286 1.413
PN+ phosphorus nitride cation 1 Σ 1200 610 -590 1.968
F3- trifluoride anion 2 Σu 550 -434 -984 -1.268
Mg2 Magnesium diatomic 1 Σg 51 2 -49 20.736
NNS Nitrogen sulfide 2 Σ 752 522 -230 1.440
HSO3 HOSO2 4 A 1097 816 -282 1.345
CH3BO Borane, methyloxo- 7 E 897 1437 541 0.624
ClONO chlorine nitrite 4 A' 406 684 278 0.594
ONONO Nitrosyl nitrite 9 B2 380 711 331 0.535
H2POH Phosphinous acid 9 A" 375 252 -123 1.487
Cl3- trichloride anion 2 Σu 327 -94 -421 -3.468
ClOO chloroperoxy radical 3 A' 201 395 193 0.510
ClOO chloroperoxy radical 2 A' 414 628 214 0.659
ClOO chloroperoxy radical 1 A' 1443 1084 -359 1.331