National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 19April 2018
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 mPW1PW91/6-31+G**
Calculated values were scaled by 0.9518.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.645
CH3COOH Acetic acid 18 A" 93 66 -27 1.412
CH3OH Methyl alcohol 12 A" 200 304 104 0.658
C2H4+ Ethylene cation 4 Au 84 -428 -512 -0.196
CH3COCl Acetyl Chloride 15 A" 166 125 -41 1.331
C3F8 perfluoropropane 13 A2 276 211 -65 1.307
CH3COOCH3 methyl acetate 27 A" 110 33 -77 3.373
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.715
C4H8S Thiophene, tetrahydro- 5 A 1464 2944 1480 0.497
C4H8S Thiophene, tetrahydro- 6 A 1441 2944 1503 0.489
C4H8S Thiophene, tetrahydro- 7 A 1321 2927 1606 0.451
C4H8S Thiophene, tetrahydro- 8 A 1276 2926 1650 0.436
C4H8S Thiophene, tetrahydro- 12 A 888 1415 527 0.627
C4H8S Thiophene, tetrahydro- 13 A 829 1304 475 0.636
C4H8S Thiophene, tetrahydro- 14 A 822 1280 458 0.642
C4H8S Thiophene, tetrahydro- 15 A 678 1256 578 0.540
C4H8S Thiophene, tetrahydro- 16 A 472 1234 762 0.383
C4H8S Thiophene, tetrahydro- 17 A 290 1190 900 0.244
C5H8 Cyclopentene 18 A' 254 146 -108 1.739
C4H6O2 2,3-Butanedione 21 Bg 240 99 -141 2.427
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.673
C2H3NO3 Oxamic acid 3 A' 2600 3462 862 0.751
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.509
C3H6O Oxetane 18 B1 90 19 -71 4.770
C3O2 Carbon suboxide 7 Πu 61 156 95 0.392
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
HCCBr bromoacetylene 5 Π 295 447 152 0.660
C6H6 Benzvalene 10 A1 996 741 -255 1.344
H2CS- thioformaldehyde anion 4 B1 450 285 -165 1.580
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.296
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.329
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.280
CH3OO methylperoxy radical 12 A" 170 130 -40 1.307
CH2OH Hydroxymethyl radical 9 A 234 401 167 0.583
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 862 -274 1.318
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 140 -124 1.886
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 97 -261 3.679
HCCN cyanomethylene 5 Π 129 -268 -397 -0.481
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.272
N2O3 Dinitrogen trioxide 9 A" 63 131 68 0.482
C3O Tricarbon monoxide 5 Π 109 186 77 0.587
C3 carbon trimer 3 Πu 63 148 85 0.428
TiO2 Titanium dioxide 1 A1 959 332 -627 2.887
H3O+ hydronium cation 2 A1 954 746 -209 1.280
FO2 Dioxygen monofluoride 3 A' 376 229 -147 1.643
ClOO chloroperoxy radical 2 A' 414 266 -147 1.553
ClOO chloroperoxy radical 3 A' 201 111 -90 1.813
Cl3- trichloride anion 2 Σu 327 257 -70 1.274
OPCl Phosphorus oxychloride 2 A' 308 480 172 0.641
OPCl Phosphorus oxychloride 3 A' 492 292 -200 1.683
F3- trifluoride anion 2 Σu 550 428 -122 1.284
H2POH Phosphinous acid 9 A" 375 257 -119 1.462
Mg2 Magnesium diatomic 1 Σg 51 86 35 0.597
ZnCH3 Zinc monomethyl 6 E 315 585 270 0.538