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 B3PW91/cc-pVTZ
Calculated values were scaled by 0.9616.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.629
CH3CONH2 Acetamide 20 A 259 163 -95 1.584
CH3COOH Acetic acid 18 A" 93 71 -22 1.309
CH3OH Methyl alcohol 12 A" 200 290 90 0.690
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.305
C2H4+ Ethylene cation 4 Au 84 -478 -562 -0.176
CHONH2 formamide 12 A" 289 210 -78 1.373
CH3COCl Acetyl Chloride 15 A" 166 128 -38 1.300
C3F8 perfluoropropane 13 A2 276 216 -60 1.279
CH3COOCH3 methyl acetate 27 A" 110 39 -71 2.845
C3H6O 2-Propen-1-ol 23 A 277 218 -59 1.273
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.689
C4H8S Thiophene, tetrahydro- 5 A 1464 2941 1477 0.498
C4H8S Thiophene, tetrahydro- 6 A 1441 2940 1499 0.490
C4H8S Thiophene, tetrahydro- 7 A 1321 2924 1603 0.452
C4H8S Thiophene, tetrahydro- 8 A 1276 2924 1648 0.436
C4H8S Thiophene, tetrahydro- 12 A 888 1417 529 0.627
C4H8S Thiophene, tetrahydro- 13 A 829 1305 476 0.635
C4H8S Thiophene, tetrahydro- 14 A 822 1285 463 0.640
C4H8S Thiophene, tetrahydro- 15 A 678 1252 574 0.541
C4H8S Thiophene, tetrahydro- 16 A 472 1235 763 0.382
C4H8S Thiophene, tetrahydro- 17 A 290 1191 901 0.243
C5H8 Cyclopentene 18 A' 254 133 -121 1.917
C4H6O2 2,3-Butanedione 21 Bg 240 106 -134 2.272
C5H12 Propane, 2,2-dimethyl- 12 T1 203 300 97 0.677
C2H3NO3 Oxamic acid 3 A' 2600 3465 865 0.750
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 17 A" 815 651 -164 1.251
C2H3NO3 Oxamic acid 21 A" 162 64 -98 2.526
C3H6O Oxetane 18 B1 90 51 -39 1.763
CH3OC2H5 Ethane, methoxy- 29 A" 248 197 -51 1.262
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
CH3ONO Methyl nitrite 15 A" 186 112 -74 1.663
C6H6 Benzvalene 10 A1 996 743 -253 1.341
H2CS- thioformaldehyde anion 4 B1 450 204 -246 2.203
SiF2+ Silicon difluoride cation 2 A1 350 274 -76 1.279
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.310
CH3OO methylperoxy radical 12 A" 170 126 -44 1.345
CH2OH Hydroxymethyl radical 9 A 234 399 165 0.586
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 148 -116 1.783
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.629
HCCN cyanomethylene 5 Π 129 -250 -379 -0.515
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.655
C4H6 Methylenecyclopropane 17 B1 360 285 -75 1.264
N2O3 Dinitrogen trioxide 9 A" 63 137 74 0.460
TiO2 Titanium dioxide 1 A1 959 332 -627 2.889
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
ClOO chloroperoxy radical 3 A' 201 86 -116 2.350
Cl3- trichloride anion 2 Σu 327 261 -66 1.255
OPCl Phosphorus oxychloride 2 A' 308 480 172 0.641
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.678
H2POH Phosphinous acid 9 A" 375 258 -117 1.453
Mg2 Magnesium diatomic 1 Σg 51 82 31 0.624