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 B1B95/cc-pVTZ
Calculated values were scaled by 0.9571.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
CH3CONH2 Acetamide 20 A 259 161 -98 1.605
CH3OH Methyl alcohol 12 A" 200 292 92 0.684
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.306
C2H4+ Ethylene cation 4 Au 84 -497 -582 -0.169
CHONH2 formamide 12 A" 289 208 -81 1.388
CH3COCl Acetyl Chloride 15 A" 166 130 -36 1.281
C3F8 perfluoropropane 13 A2 276 210 -66 1.315
CH3COOCH3 methyl acetate 26 A" 136 99 -37 1.375
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.341
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.691
C4H8S Thiophene, tetrahydro- 5 A 1464 2947 1483 0.497
C4H8S Thiophene, tetrahydro- 6 A 1441 2947 1506 0.489
C4H8S Thiophene, tetrahydro- 7 A 1321 2931 1610 0.451
C4H8S Thiophene, tetrahydro- 8 A 1276 2930 1654 0.436
C4H8S Thiophene, tetrahydro- 12 A 888 1415 527 0.628
C4H8S Thiophene, tetrahydro- 13 A 829 1305 476 0.635
C4H8S Thiophene, tetrahydro- 14 A 822 1283 461 0.641
C4H8S Thiophene, tetrahydro- 15 A 678 1252 574 0.542
C4H8S Thiophene, tetrahydro- 16 A 472 1233 761 0.383
C4H8S Thiophene, tetrahydro- 17 A 290 1190 900 0.244
C5H8 Cyclopentene 18 A' 254 147 -107 1.729
C4H6O2 2,3-Butanedione 21 Bg 240 100 -140 2.390
C5H12 Propane, 2,2-dimethyl- 12 T1 203 295 92 0.688
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 251 -77 1.307
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.389
C3H6O Oxetane 18 B1 90 -24 -113 -3.812
C3O2 Carbon suboxide 7 Πu 61 40 -21 1.538
CH3OC2H5 Ethane, methoxy- 29 A" 248 197 -51 1.256
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.269
C6H6 Benzvalene 10 A1 996 744 -252 1.339
H2CS- thioformaldehyde anion 4 B1 450 185 -265 2.434
SiF2+ Silicon difluoride cation 2 A1 350 272 -78 1.289
CH3C(SCH3)HCH3 Propane, 2-(methylthio)- 37 A 215 170 -45 1.262
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
CH3 Methyl radical 2 A2" 606 479 -127 1.266
CH2OH Hydroxymethyl radical 9 A 234 414 180 0.565
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.802
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.652
HCCN cyanomethylene 5 Π 129 -198 -327 -0.652
CHCl2 dichloromethyl radical 4 A' 190 290 100 0.654
C4H6 Methylenecyclopropane 17 B1 360 286 -74 1.259
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.441
Li2O dilithium oxide 1 Σg 779 -36042 -36822 -0.022
Li2O dilithium oxide 3 Πu 112 -210 -321 -0.533
C3 carbon trimer 3 Πu 63 50 -14 1.280
ClOO chloroperoxy radical 2 A' 414 293 -121 1.414
ClOO chloroperoxy radical 3 A' 201 109 -93 1.851
Cl3- trichloride anion 2 Σu 327 250 -77 1.306
OPCl Phosphorus oxychloride 2 A' 308 489 181 0.630
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.655
H2POH Phosphinous acid 9 A" 375 261 -115 1.439