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 MP2/aug-cc-pVTZ
Calculated values were scaled by 0.9529.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 165 52 0.686
CH3CONH2 Acetamide 20 A 259 171 -88 1.512
CH3COCH3 Acetone 12 A2 77 19 -58 4.015
HCN+ hydrogen cyanide cation 1 Σ 3050 3578 528 0.852
HCN+ hydrogen cyanide cation 2 Σ 1800 2721 921 0.662
CHONH2 formamide 12 A" 289 128 -160 2.247
CBr2F2 Methane, dibromodifluoro- 3 A1 140 335 195 0.418
CH3COCH2CH3 2-Butanone 33 A" 87 -18 -105 -4.961
CH3COOCH3 methyl acetate 27 A" 110 46 -64 2.398
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.744
C6H5Cl chlorobenzene 18 B1 685 542 -143 1.263
C4H8O Furan, tetrahydro- 33 B 137 60 -77 2.286
C5H8 Cyclopentene 18 A' 254 172 -82 1.477
CH2NN diazomethane 6 B1 406 81 -325 5.001
NH2CN cyanamide 5 A' 408 619 211 0.659
C6H5F Fluorobenzene 18 B1 685 531 -154 1.290
C3H6O Oxetane 18 B1 90 -92 -181 -0.979
HCNO fulminic acid 5 Π 224 -284 -508 -0.789
CO+ carbon monoxide cation 1 Σ 2214 2739 525 0.808
NaOH sodium hydroxide 3 Π 300 213 -87 1.409
CN Cyano radical 1 Σ 2069 2760 691 0.750
C2H Ethynyl radical 2 Σ 1841 2400 560 0.767
C2H Ethynyl radical 3 Π 372 782 410 0.475
C2H+ Ethynyl cation 3 Π 550 786 236 0.699
CH2OH Hydroxymethyl radical 9 A 234 415 181 0.564
CH3 Methyl radical 2 A2" 606 466 -141 1.302
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 266 -94 1.355
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.295
O2+ diatomic oxygen cation 1 Σg 1906 1416 -490 1.346
FOOF Perfluoroperoxide 3 A 360 261 -99 1.380
FOOF Perfluoroperoxide 4 A 202 127 -75 1.587
AsH3+ Arsine cation 2 A1 452 677 225 0.668
O3 Ozone 3 B2 1042 2139 1097 0.487
NO Nitric oxide 1 Σ 1904 3178 1274 0.599
NO2 Nitrogen dioxide 3 B2 1618 4236 2618 0.382
N2O3 Dinitrogen trioxide 9 A" 63 159 96 0.397
VO Vanadium monoxide 1 Σ 1011 2080 1069 0.486
C3 carbon trimer 3 Πu 63 141 78 0.450
SiP Silicon monophosphide 1 Σ 616 917 301 0.672
MgOH magnesium hydroxide 3 Π 188 69 -119 2.741
PS phosphorus sulfide 1 Σ 739 1569 830 0.471
AlO Aluminum monoxide 1 Σ 979 673 -306 1.455
NCO isocyanato radical 1 Σ 1921 2357 435 0.815
H2POH Phosphinous acid 9 A" 375 256 -119 1.465
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.268
ClONO chlorine nitrite 4 A' 406 297 -109 1.365
CH3BO Borane, methyloxo- 7 E 897 1410 513 0.636
ONONO Nitrosyl nitrite 9 B2 380 83 -297 4.591