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 B1B95/cc-pVDZ
Calculated values were scaled by 0.9612.

Species Name mode Symmetry Experiment Theory difference ratio
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.341
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.656
CH3OH Methyl alcohol 12 A" 200 323 123 0.619
CHONH2 formamide 12 A" 289 82 -207 3.521
CBr2F2 Methane, dibromodifluoro- 3 A1 140 328 188 0.427
C2F6 hexafluoroethane 4 A1u 68 42 -26 1.615
C3F8 perfluoropropane 9 A1 151 121 -30 1.249
C3F8 perfluoropropane 13 A2 276 199 -77 1.387
C3F8 perfluoropropane 19 B1 219 174 -45 1.258
CH3COOCH3 methyl acetate 26 A" 136 52 -84 2.614
CH3COOCH3 methyl acetate 27 A" 110 31 -79 3.557
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.693
CH3CH2CHO Propanal 24 A" 135 80 -55 1.681
C5H8 Cyclopentene 18 A' 254 158 -96 1.610
NH2CN cyanamide 5 A' 408 622 214 0.656
C4H6O2 2,3-Butanedione 21 Bg 240 148 -92 1.617
C6H4 Benzyne 24 B2 472 371 -101 1.274
C3H6O Oxetane 18 B1 90 34 -55 2.612
HCNO fulminic acid 5 Π 224 131 -93 1.708
C2H3NO3 Oxamic acid 3 A' 2600 3457 857 0.752
C2H3NO3 Oxamic acid 15 A' 328 252 -76 1.300
C2H3NO3 Oxamic acid 21 A" 162 75 -87 2.166
C5H8 1,4-Pentadiene 16 A 137 284 147 0.482
COBr2 Carbonic dibromide 4 B1 757 504 -253 1.503
COBr2 Carbonic dibromide 6 B2 512 339 -173 1.511
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1753 -1217 1.694
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1379 -1550 2.125
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1360 -365 1.268
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1148 -293 1.255
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1011 -375 1.370
C5H8O Methyl cyclopropyl ketone 10 A' 1352 937 -415 1.443
C5H8O Methyl cyclopropyl ketone 11 A' 1201 913 -288 1.316
C5H8O Methyl cyclopropyl ketone 12 A' 1170 732 -438 1.598
C5H8O Methyl cyclopropyl ketone 13 A' 1096 361 -735 3.036
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3040 2012 0.338
C5H8O Methyl cyclopropyl ketone 31 A" 865 1371 506 0.631
C5H8O Methyl cyclopropyl ketone 33 A" 601 999 398 0.602
C5H8O Methyl cyclopropyl ketone 34 A" 265 580 315 0.457
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 37 A 215 170 -45 1.263
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.312
NaOH sodium hydroxide 3 Π 300 153 -147 1.960
SiF2+ Silicon difluoride cation 2 A1 350 253 -97 1.381
CH3 Methyl radical 2 A2" 606 423 -184 1.435
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.312
CH2OH Hydroxymethyl radical 9 A 234 440 206 0.532
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 151 -113 1.752
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.587
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.273
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
CHOCHCHCH3 2-Butenal 18 A' 230 184 -46 1.249
BF3+ boron trifluoride cation 3 E' 1662 914 -748 1.819
BF3+ boron trifluoride cation 4 E' 411 -116 -527 -3.546
HClO4 perchloric acid 12 A" 191 143 -48 1.338
AsH3+ Arsine cation 2 A1 452 669 217 0.675
PCl5 Phosphorus pentachloride 2 A1' 370 275 -95 1.343
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.332
TiO Titanium monoxide 1 Σ 1009 -1885 -2894 -0.535
C3 carbon trimer 3 Πu 63 116 53 0.545
N2O3 Dinitrogen trioxide 9 A" 63 152 89 0.415
SiH- silicon monohydride anion 1 Σ 2175 1735 -440 1.253
SF5Cl sulfur chloropentafluoride 7 B2 505 311 -194 1.621
SF5Cl sulfur chloropentafluoride 11 E 397 245 -152 1.621
SF5Cl sulfur chloropentafluoride 5 B1 625 443 -182 1.410
FO2 Dioxygen monofluoride 3 A' 376 267 -109 1.407
H2OH2O water dimer 12 A" 88 66 -22 1.331
H2OH2O water dimer 11 A" 108 170 62 0.636
ClOO chloroperoxy radical 2 A' 414 309 -105 1.340
ClOO chloroperoxy radical 3 A' 201 126 -76 1.602
H2POH Phosphinous acid 9 A" 375 234 -142 1.606
CH3BO Borane, methyloxo- 7 E 897 1373 476 0.653