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/aug-cc-pVTZ
Calculated values were scaled by 0.9104.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.650
CH3CONH2 Acetamide 20 A 259 141 -118 1.837
CH3COCH3 Acetone 12 A2 77 38 -39 2.004
CHONH2 formamide 12 A" 289 185 -104 1.564
CBr2F2 Methane, dibromodifluoro- 3 A1 140 338 198 0.414
CH3COOCH3 methyl acetate 27 A" 110 78 -32 1.412
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.665
C5H8 Cyclopentene 18 A' 254 139 -115 1.829
C2H2N4 sym-tetrazine 18 B3u 254 370 116 0.686
NH2CN cyanamide 5 A' 408 616 208 0.662
C4H6O2 2,3-Butanedione 21 Bg 240 131 -109 1.827
C6H4 Benzyne 24 B2 472 294 -178 1.604
C2H3NO3 Oxamic acid 3 A' 2600 3479 879 0.747
C2H3NO3 Oxamic acid 21 A" 162 50 -112 3.246
HCNO fulminic acid 5 Π 224 551 327 0.407
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
COBr2 Carbonic dibromide 4 B1 757 526 -231 1.438
COBr2 Carbonic dibromide 6 B2 512 359 -153 1.425
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.670
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 127 -44 1.346
C2H Ethynyl radical 3 Π 372 556 185 0.668
C2H+ Ethynyl cation 3 Π 550 859 309 0.640
CH3 Methyl radical 2 A2" 606 378 -228 1.604
CH2OH Hydroxymethyl radical 8 A 482 694 212 0.694
CH2OH Hydroxymethyl radical 9 A 234 363 129 0.645
ClCO carbonyl monochloride 3 A' 335 216 -119 1.548
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 857 -279 1.325
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 122 -142 2.166
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 91 -267 3.946
CH3CO Acetyl radical 4 A' 1420 2964 1544 0.479
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.657
C2Cl2+ dichloroacetylene cation 4 Πg 318 462 144 0.688
FOOF Perfluoroperoxide 2 A 630 1046 416 0.603
FOOF Perfluoroperoxide 3 A 360 519 159 0.693
FOOF Perfluoroperoxide 5 B 614 1040 426 0.590
AsH3+ Arsine cation 2 A1 452 721 269 0.626
PCl5 Phosphorus pentachloride 2 A1' 370 271 -99 1.366
N2O4 Dinitrogen tetroxide 3 Ag 265 413 148 0.641
N2O4 Dinitrogen tetroxide 4 Au 82 61 -21 1.354
N2O3 Dinitrogen trioxide 6 A' 241 386 145 0.625
N2O3 Dinitrogen trioxide 7 A' 205 324 119 0.633
N2O3 Dinitrogen trioxide 8 A" 414 630 216 0.657
N2O3 Dinitrogen trioxide 9 A" 63 109 46 0.578
NS Mononitrogen monosulfide 1 Σ 1219 1631 412 0.747
VO Vanadium monoxide 1 Σ 1011 530 -481 1.907
SiP Silicon monophosphide 1 Σ 616 428 -188 1.440
PS phosphorus sulfide 1 Σ 739 491 -248 1.506
BH3CO Borane carbonyl 4 A1 691 507 -184 1.362
SF5Cl sulfur chloropentafluoride 7 B2 505 341 -164 1.479
SF5Cl sulfur chloropentafluoride 11 E 397 267 -130 1.486
AlO Aluminum monoxide 1 Σ 979 719 -260 1.362
ClOO chloroperoxy radical 1 A' 1443 1092 -351 1.321
ClOO chloroperoxy radical 2 A' 414 700 286 0.591
ClOO chloroperoxy radical 3 A' 201 434 232 0.464
PN+ phosphorus nitride cation 1 Σ 1200 734 -466 1.635
Cl3- trichloride anion 2 Σu 327 -152 -479 -2.151
F3- trifluoride anion 2 Σu 550 -570 -1120 -0.964
H2POH Phosphinous acid 9 A" 375 257 -118 1.459
Mg2 Magnesium diatomic 1 Σg 51 2 -49 20.827
NNS Nitrogen sulfide 2 Σ 752 545 -207 1.381
ClONO chlorine nitrite 4 A' 406 702 296 0.578
CH3BO Borane, methyloxo- 7 E 897 1431 534 0.627
ONONO Nitrosyl nitrite 9 B2 380 689 309 0.551