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

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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 B1B95/cc-pVTZ
Calculated values were scaled by 0.9571.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
CH3CONH2 Acetamide 20 A 259 161 -98 1.605
CH3OH Methyl alcohol 12 A" 200 292 92 0.684
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.306
C2H4+ Ethylene cation 4 Au 84 -497 -582 -0.169
CHONH2 formamide 12 A" 289 208 -81 1.388
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.281
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.425
C3F8 perfluoropropane 13 A2 276 210 -66 1.315
CH3COOCH3 methyl acetate 26 A" 136 99 -37 1.375
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.341
CF2CCl2 difluorodichloroethylene 7 B1 1327 592 -735 2.243
CF2CCl2 difluorodichloroethylene 8 B1 989 318 -671 3.108
CF2CCl2 difluorodichloroethylene 11 B2 564 445 -119 1.268
CF2CCl2 difluorodichloroethylene 12 B2 323 172 -151 1.879
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.691
C5H8 Cyclopentene 18 A' 254 147 -107 1.729
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 554 203 0.633
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 337 -872 3.585
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 401 -132 1.328
CF3CN Acetonitrile, trifluoro- 3 A1 802 1186 384 0.676
CF3CN Acetonitrile, trifluoro- 4 A1 522 793 271 0.659
C6F6 hexafluorobenzene 8 B2g 243 181 -62 1.341
C6F6 hexafluorobenzene 20 E2u 175 132 -43 1.328
C4H6O2 2,3-Butanedione 21 Bg 240 100 -140 2.390
C5H12 Propane, 2,2-dimethyl- 12 T1 203 295 92 0.688
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 251 -77 1.307
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.389
C3H6O Oxetane 18 B1 90 -24 -113 -3.812
C3O2 Carbon suboxide 7 Πu 61 40 -21 1.538
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.269
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.289
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 37 A 215 170 -45 1.262
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
CH3 Methyl radical 2 A2" 606 479 -127 1.266
CH2OH Hydroxymethyl radical 9 A 234 414 180 0.565
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.802
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.652
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.654
C4H6 Methylenecyclopropane 17 B1 360 286 -74 1.259
PCl5 Phosphorus pentachloride 2 A1' 370 280 -90 1.322
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.441
C3 carbon trimer 3 Πu 63 50 -14 1.280
SF5Cl sulfur chloropentafluoride 5 B1 625 471 -154 1.326
SF5Cl sulfur chloropentafluoride 7 B2 505 321 -184 1.574
SF5Cl sulfur chloropentafluoride 11 E 397 254 -143 1.565
C2H4O4 Formic acid dimer 13 Au 1050 70 -980 15.072
ClOO chloroperoxy radical 2 A' 414 293 -121 1.414
ClOO chloroperoxy radical 3 A' 201 109 -93 1.851
Cl3- trichloride anion 2 Σu 327 250 -77 1.306
H2POH Phosphinous acid 9 A" 375 261 -115 1.439
CH3BO Borane, methyloxo- 7 E 897 1393 496 0.644