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/6-31G(2df,p)
Calculated values were scaled by 0.9055.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.652
CH3OH Methyl alcohol 12 A" 200 298 98 0.671
CH3COCH3 Acetone 12 A2 77 58 -19 1.330
CHONH2 formamide 12 A" 289 102 -187 2.825
CBr2F2 Methane, dibromodifluoro- 3 A1 140 342 202 0.409
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.680
C5H8 Cyclopentene 18 A' 254 137 -117 1.856
C2H2N4 sym-tetrazine 18 B3u 254 368 114 0.690
NH2CN cyanamide 5 A' 408 629 221 0.648
C4H6O2 2,3-Butanedione 21 Bg 240 129 -111 1.857
C6H4 Benzyne 24 B2 472 235 -237 2.011
C5H12 Propane, 2,2-dimethyl- 3 A1 733 2872 2139 0.255
C5H12 Propane, 2,2-dimethyl- 6 E 1451 2918 1467 0.497
C5H12 Propane, 2,2-dimethyl- 7 E 999 1455 456 0.686
C5H12 Propane, 2,2-dimethyl- 8 E 335 1068 733 0.314
C5H12 Propane, 2,2-dimethyl- 10 T1 1461 2916 1455 0.501
C5H12 Propane, 2,2-dimethyl- 11 T1 932 1450 518 0.643
C2H3NO3 Oxamic acid 3 A' 2600 3482 882 0.747
C2H3NO3 Oxamic acid 21 A" 162 53 -109 3.054
HCNO fulminic acid 5 Π 224 535 311 0.419
Zn(CH3)2 dimethyl zinc 11 E' 134 99 -35 1.353
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
COBr2 Carbonic dibromide 4 B1 757 538 -219 1.407
COBr2 Carbonic dibromide 6 B2 512 363 -149 1.412
C2F2 difluoroacetylene 4 Πg 270 484 214 0.558
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1797 -1173 1.653
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1433 -1496 2.044
C5H8O Methyl cyclopropyl ketone 10 A' 1352 951 -401 1.422
C5H8O Methyl cyclopropyl ketone 11 A' 1201 887 -314 1.353
C5H8O Methyl cyclopropyl ketone 12 A' 1170 723 -447 1.618
C5H8O Methyl cyclopropyl ketone 13 A' 1096 358 -738 3.066
C5H8O Methyl cyclopropyl ketone 30 A" 1028 2975 1947 0.346
C5H8O Methyl cyclopropyl ketone 31 A" 865 1431 566 0.605
C5H8O Methyl cyclopropyl ketone 32 A" 822 1188 366 0.692
C5H8O Methyl cyclopropyl ketone 33 A" 601 1049 448 0.573
C5H8O Methyl cyclopropyl ketone 34 A" 265 593 328 0.447
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C2H Ethynyl radical 3 Π 372 550 178 0.676
C2H+ Ethynyl cation 3 Π 550 865 316 0.635
CH3 Methyl radical 2 A2" 606 291 -316 2.087
CH2OH Hydroxymethyl radical 8 A 482 750 268 0.643
CH2OH Hydroxymethyl radical 9 A 234 368 134 0.636
ClCO carbonyl monochloride 3 A' 335 211 -124 1.589
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 850 -286 1.336
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 132 -132 2.006
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 90 -268 3.962
CH3CO Acetyl radical 4 A' 1420 2962 1542 0.479
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.658
C2Cl2+ dichloroacetylene cation 4 Πg 318 460 142 0.691
FOOF Perfluoroperoxide 2 A 630 1053 423 0.598
FOOF Perfluoroperoxide 3 A 360 520 160 0.692
FOOF Perfluoroperoxide 5 B 614 1046 432 0.587
GaF3 Gallium trifluoride 4 E' 192 130 -62 1.475
CaF2 Calcium difluoride 2 A1 120 65 -55 1.841
PCl5 Phosphorus pentachloride 2 A1' 370 275 -95 1.348
N2O4 Dinitrogen tetroxide 3 Ag 265 422 157 0.628
N2O3 Dinitrogen trioxide 6 A' 241 406 165 0.593
N2O3 Dinitrogen trioxide 7 A' 205 335 130 0.611
N2O3 Dinitrogen trioxide 8 A" 414 641 227 0.646
N2O3 Dinitrogen trioxide 9 A" 63 115 52 0.547
NS Mononitrogen monosulfide 1 Σ 1219 841 -378 1.450
VO Vanadium monoxide 1 Σ 1011 538 -473 1.878
Li2O dilithium oxide 3 Πu 112 166 54 0.672
C3 carbon trimer 3 Πu 63 114 51 0.555
SiP Silicon monophosphide 1 Σ 616 425 -191 1.449
CaOH Calcium monohydroxide 2 Σ 353 587 234 0.602
CaOH Calcium monohydroxide 3 Π 609 342 -267 1.779
PS phosphorus sulfide 1 Σ 739 491 -248 1.505
CP Carbon monophosphide 1 Σ 1240 923 -317 1.343
BH3CO Borane carbonyl 4 A1 691 512 -179 1.349
SF5Cl sulfur chloropentafluoride 7 B2 505 343 -162 1.471
SF5Cl sulfur chloropentafluoride 11 E 397 268 -129 1.482
ZnH2 Zinc hydride 3 Πu 633 453 -179 1.396
AlO Aluminum monoxide 1 Σ 979 737 -243 1.329
ClOO chloroperoxy radical 2 A' 414 672 259 0.615
ClOO chloroperoxy radical 3 A' 201 426 225 0.473
PN+ phosphorus nitride cation 1 Σ 1200 771 -429 1.557
Cl3- trichloride anion 2 Σu 327 -97 -424 -3.370
F3- trifluoride anion 2 Σu 550 -365 -915 -1.509
H2POH Phosphinous acid 9 A" 375 268 -107 1.401
Mg2 Magnesium diatomic 1 Σg 51 339 288 0.151
Al2 Aluminum diatomic 1 Σg 286 456 171 0.626
ZnCH3 Zinc monomethyl 6 E 315 567 252 0.555
NNS Nitrogen sulfide 2 Σ 752 563 -189 1.335
ClONO chlorine nitrite 4 A' 406 690 284 0.588
CH3BO Borane, methyloxo- 7 E 897 1425 528 0.629
ONONO Nitrosyl nitrite 9 B2 380 714 334 0.532