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 CCD/6-31G*
Calculated values were scaled by 0.9465.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.674
CH3OH Methyl alcohol 12 A" 200 330 130 0.606
C6H6 Benzene 8 B2g 703 541 -162 1.300
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 309 95 0.693
C2H4+ Ethylene cation 4 Au 84 138 54 0.609
C2H2 Acetylene 4 Πg 612 420 -192 1.458
CHONH2 formamide 12 A" 289 -184 -473 -1.570
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.432
C3F8 perfluoropropane 13 A2 276 215 -61 1.285
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 57 -18 1.323
CH3COCH2CH3 2-Butanone 33 A" 87 42 -45 2.086
CH3COOCH3 methyl acetate 27 A" 110 80 -30 1.374
CF2CCl2 difluorodichloroethylene 7 B1 1327 563 -764 2.358
CF2CCl2 difluorodichloroethylene 8 B1 989 319 -670 3.102
CF2CCl2 difluorodichloroethylene 11 B2 564 443 -121 1.272
CF2CCl2 difluorodichloroethylene 12 B2 323 183 -140 1.769
C6H4O2 parabenzoquinone 17 B2g 241 188 -53 1.279
C6H4O2 parabenzoquinone 30 B3u 109 85 -24 1.284
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.788
C6H5Cl chlorobenzene 18 B1 685 533 -152 1.284
C5H12 Pentane 23 A2 131 103 -28 1.274
C4H8O Furan, tetrahydro- 33 B 137 43 -94 3.215
C5H8 Cyclopentene 18 A' 254 158 -96 1.612
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 508 157 0.691
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 331 -878 3.657
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 402 -131 1.327
NH2CN cyanamide 5 A' 408 663 255 0.615
C4H6O2 2,3-Butanedione 21 Bg 240 124 -116 1.933
C4H2 Diacetylene 7 Πg 482 357 -125 1.351
C4H2 Diacetylene 8 Πu 630 496 -134 1.269
C6H5F Fluorobenzene 18 B1 685 539 -146 1.270
C2H3NO3 Oxamic acid 3 A' 2600 3451 851 0.753
C2H3NO3 Oxamic acid 16 A" 984 775 -209 1.269
C2H3NO3 Oxamic acid 20 A" 315 231 -84 1.366
C2H3NO3 Oxamic acid 21 A" 162 38 -124 4.319
CH3CCCH3 2-Butyne 16 E" 371 228 -143 1.628
C3H6O Oxetane 18 B1 90 -41 -131 -2.172
C6H4F2 1,4-difluorobenzene 16 B2g 692 536 -156 1.292
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
HCCCl Chloroacetylene 5 Π 326 229 -97 1.421
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.269
NaOH sodium hydroxide 3 Π 300 161 -139 1.862
CN Cyano radical 1 Σ 2069 2521 452 0.821
C2H Ethynyl radical 2 Σ 1841 2253 412 0.817
C2H Ethynyl radical 3 Π 372 732 361 0.507
CH3 Methyl radical 2 A2" 606 410 -197 1.480
CH2OH Hydroxymethyl radical 8 A 482 705 223 0.683
CH2OH Hydroxymethyl radical 9 A 234 416 182 0.563
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.636
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.325
C2Cl2 dichloroacetylene 4 Πg 333 197 -136 1.688
N2 Nitrogen diatomic 1 Σg 2359 1634 -724 1.443
FOOF Perfluoroperoxide 1 A 1210 946 -264 1.280
ZnCN Zinc monocyanide 3 Π 212 75 -137 2.843
PCl5 Phosphorus pentachloride 2 A1' 370 282 -88 1.313
O3 Ozone 3 B2 1042 1674 632 0.623
NO Nitric oxide 1 Σ 1904 3120 1215 0.610
NO2 Nitrogen dioxide 3 B2 1618 3757 2139 0.431
N2O3 Dinitrogen trioxide 9 A" 63 136 73 0.463
VO Vanadium monoxide 1 Σ 1011 1863 851 0.543
Li2O dilithium oxide 3 Πu 112 81 -31 1.381
C3 carbon trimer 3 Πu 63 101 38 0.628
CaOH Calcium monohydroxide 2 Σ 353 609 256 0.580
CaOH Calcium monohydroxide 3 Π 609 384 -226 1.588
SF5Cl sulfur chloropentafluoride 5 B1 625 455 -170 1.373
SF5Cl sulfur chloropentafluoride 7 B2 505 313 -192 1.616
SF5Cl sulfur chloropentafluoride 11 E 397 245 -152 1.621
ZnH2 Zinc hydride 3 Πu 633 486 -147 1.302
PO Phosphorus monoxide 1 Σ 1233 3054 1821 0.404
AlO Aluminum monoxide 1 Σ 979 763 -217 1.284
FO2 Dioxygen monofluoride 1 A' 1487 2454 967 0.606
FO2 Dioxygen monofluoride 2 A' 579 1146 566 0.506
FO2 Dioxygen monofluoride 3 A' 376 617 241 0.609
ClOO chloroperoxy radical 2 A' 414 1010 596 0.410
ClOO chloroperoxy radical 3 A' 201 466 265 0.432
PN+ phosphorus nitride cation 1 Σ 1200 2126 926 0.564
Cl3- trichloride anion 2 Σu 327 214 -113 1.525
H2POH Phosphinous acid 9 A" 375 252 -124 1.491
Mg2 Magnesium diatomic 1 Σg 51 310 259 0.165
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.522
ClONO chlorine nitrite 4 A' 406 595 189 0.682
CH3BO Borane, methyloxo- 7 E 897 1437 540 0.624
ONONO Nitrosyl nitrite 9 B2 380 569 189 0.667