National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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

NIST policy on privacy, security, and accessibility.

Please rate our products
© 2013 copyright by the U.S. Secretary of Commerce on behalf of the United States of America. All rights reserved.

The National Institute of Standards and Technology (NIST) is an agency of the U.S. Department of Commerce.

Please send questions, comments, corrections, additions and suggestions to cccbdb@nist.gov.

return to home page

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
C2H4+ Ethylene cation 4 Au 84 -244 -328 -0.345
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
CF2CCl2 difluorodichloroethylene 7 B1 1327 560 -767 2.369
CF2CCl2 difluorodichloroethylene 8 B1 989 306 -683 3.235
CF2CCl2 difluorodichloroethylene 11 B2 564 442 -122 1.276
CF2CCl2 difluorodichloroethylene 12 B2 323 175 -148 1.841
C6H5CN phenyl cyanide 7 A1 1193 3083 1890 0.387
C6H5CN phenyl cyanide 8 A1 1179 3070 1891 0.384
C6H5CN phenyl cyanide 9 A1 1029 3055 2026 0.337
C6H5CN phenyl cyanide 10 A1 1002 2076 1074 0.483
C6H5CN phenyl cyanide 11 A1 762 1565 803 0.487
C6H5CN phenyl cyanide 12 A1 462 1443 981 0.320
C6H5CN phenyl cyanide 22 B1 141 947 806 0.149
C6H5CN phenyl cyanide 26 B2 1456 3077 1621 0.473
C6H5CN phenyl cyanide 27 B2 1378 3063 1685 0.450
C6H5CN phenyl cyanide 31 B2 620 1272 652 0.488
C6H5CN phenyl cyanide 32 B2 549 1122 573 0.489
C6H5CN phenyl cyanide 33 B2 167 1046 879 0.160
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
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 525 174 0.669
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 326 -883 3.707
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 401 -132 1.329
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
CH3 Methyl radical 2 A2" 606 466 -141 1.302
CH2OH Hydroxymethyl radical 9 A 234 415 181 0.564
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.642
C4H6 Methylenecyclopropane 17 B1 360 266 -94 1.355
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
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
C2H4O4 Formic acid dimer 13 Au 1050 66 -984 15.938
NCO isocyanato radical 1 Σ 1921 2357 435 0.815
Mg2 Magnesium diatomic 1 Σg 51 40 -11 1.268
H2POH Phosphinous acid 9 A" 375 256 -119 1.465
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