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 B3PW91/cc-pVDZ
Calculated values were scaled by 0.965.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.639
CH3COOH Acetic acid 18 A" 93 70 -23 1.335
CH3OH Methyl alcohol 12 A" 200 322 122 0.621
CH3COCH3 Acetone 12 A2 77 3 -74 23.835
C2H6O2S Dimethyl sulfone 20 B1 262 199 -63 1.318
C2H4+ Ethylene cation 4 Au 84 -466 -550 -0.180
CHONH2 formamide 12 A" 289 94 -194 3.062
CBr2F2 Methane, dibromodifluoro- 3 A1 140 323 183 0.433
C2F6 hexafluoroethane 4 A1u 68 48 -20 1.412
C3F8 perfluoropropane 13 A2 276 209 -67 1.320
CH3COOCH3 methyl acetate 27 A" 110 39 -71 2.809
CF2CCl2 difluorodichloroethylene 7 B1 1327 585 -742 2.269
CF2CCl2 difluorodichloroethylene 8 B1 989 315 -674 3.142
CF2CCl2 difluorodichloroethylene 11 B2 564 443 -121 1.273
CF2CCl2 difluorodichloroethylene 12 B2 323 175 -148 1.846
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.690
CH3OCHO methyl formate 18 A" 130 104 -26 1.248
C5H8 Cyclopentene 18 A' 254 148 -106 1.713
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 536 185 0.655
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 343 -866 3.528
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 403 -130 1.322
NH2CN cyanamide 5 A' 408 619 211 0.660
C4H6O2 2,3-Butanedione 21 Bg 240 98 -142 2.452
C5H12 Propane, 2,2-dimethyl- 12 T1 203 297 94 0.683
C2H3NO3 Oxamic acid 3 A' 2600 3460 860 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.246
C3H6O Oxetane 18 B1 90 60 -30 1.496
HCNO fulminic acid 5 Π 224 91 -133 2.459
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
CH3ONO Methyl nitrite 15 A" 186 126 -60 1.471
SiF2+ Silicon difluoride cation 2 A1 350 255 -95 1.375
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
CH3OO methylperoxy radical 12 A" 170 133 -37 1.280
CH3 Methyl radical 2 A2" 606 449 -157 1.351
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.551
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 867 -269 1.310
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 151 -113 1.748
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.620
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.272
HClO4 perchloric acid 12 A" 191 146 -45 1.308
BrF5 bromine pentafluoride 6 B2 281 207 -74 1.358
PCl5 Phosphorus pentachloride 2 A1' 370 271 -99 1.367
PCl5 Phosphorus pentachloride 7 E' 100 80 -20 1.253
N2O3 Dinitrogen trioxide 9 A" 63 148 85 0.427
SF5 Sulfur pentafluoride 9 E 387 310 -78 1.251
C3 carbon trimer 3 Πu 63 122 59 0.519
TiO2 Titanium dioxide 1 A1 959 335 -624 2.864
SiH- silicon monohydride anion 1 Σ 2175 1724 -451 1.262
SF5Cl sulfur chloropentafluoride 5 B1 625 438 -187 1.426
SF5Cl sulfur chloropentafluoride 7 B2 505 305 -200 1.658
SF5Cl sulfur chloropentafluoride 11 E 397 240 -157 1.651
C2H4O4 Formic acid dimer 13 Au 1050 78 -972 13.433
ClOO chloroperoxy radical 2 A' 414 328 -86 1.263
ClOO chloroperoxy radical 3 A' 201 133 -69 1.516
H2OH2O water dimer 8 A' 103 153 50 0.675
H2OH2O water dimer 11 A" 108 178 70 0.606
H2OH2O water dimer 12 A" 88 63 -25 1.407
H2POH Phosphinous acid 9 A" 375 230 -145 1.633
Mg2 Magnesium diatomic 1 Σg 51 83 32 0.613
ClONO chlorine nitrite 5 A' 270 208 -62 1.296
CH3BO Borane, methyloxo- 7 E 897 1376 479 0.652