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 B3PW91/6-31G(2df,p)
Calculated values were scaled by 0.9614.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.633
CH3CONH2 Acetamide 20 A 259 169 -89 1.528
CH3COOH Acetic acid 18 A" 93 74 -19 1.254
CH3OH Methyl alcohol 12 A" 200 310 110 0.645
C2H6O2S Dimethyl sulfone 20 B1 262 201 -61 1.305
C2H4+ Ethylene cation 4 Au 84 -455 -539 -0.185
CHONH2 formamide 12 A" 289 169 -120 1.712
C3F8 perfluoropropane 13 A2 276 209 -67 1.319
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.681
CH3OCHO methyl formate 18 A" 130 104 -26 1.250
C4H8S Thiophene, tetrahydro- 5 A 1464 2949 1485 0.496
C4H8S Thiophene, tetrahydro- 6 A 1441 2948 1507 0.489
C4H8S Thiophene, tetrahydro- 7 A 1321 2933 1612 0.450
C4H8S Thiophene, tetrahydro- 8 A 1276 2932 1656 0.435
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 1281 459 0.642
C4H8S Thiophene, tetrahydro- 15 A 678 1252 574 0.542
C4H8S Thiophene, tetrahydro- 16 A 472 1232 760 0.383
C4H8S Thiophene, tetrahydro- 17 A 290 1189 899 0.244
C5H8 Cyclopentene 18 A' 254 133 -121 1.910
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.370
C6H4 Benzyne 24 B2 472 349 -123 1.351
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.682
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.316
C3H6O Oxetane 18 B1 90 61 -29 1.467
HCNO fulminic acid 5 Π 224 118 -106 1.897
Zn(CH3)2 dimethyl zinc 11 E' 134 99 -35 1.349
C6H6 Benzvalene 10 A1 996 745 -251 1.337
H2CS- thioformaldehyde anion 4 B1 450 -82 -532 -5.460
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.310
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.314
CH3OO methylperoxy radical 12 A" 170 124 -46 1.368
CH3 Methyl radical 2 A2" 606 455 -152 1.333
CH2OH Hydroxymethyl radical 9 A 234 421 187 0.555
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 861 -275 1.320
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 149 -115 1.773
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.592
HCCN cyanomethylene 5 Π 129 -241 -370 -0.534
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.654
GaF3 Gallium trifluoride 4 E' 192 110 -82 1.746
CaF2 Calcium difluoride 2 A1 120 93 -27 1.295
N2O3 Dinitrogen trioxide 9 A" 63 143 80 0.440
C3 carbon trimer 3 Πu 63 128 65 0.494
Cu2 Copper dimer 1 Σg 265 405 141 0.653
TiO2 Titanium dioxide 1 A1 959 341 -618 2.812
ZnH2 Zinc hydride 3 Πu 633 391 -242 1.618
ClOO chloroperoxy radical 3 A' 201 87 -114 2.310
OPCl Phosphorus oxychloride 2 A' 308 486 178 0.634
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.676
H2OH2O water dimer 7 A' 143 206 63 0.695
H2OH2O water dimer 8 A' 103 155 52 0.664
H2OH2O water dimer 11 A" 108 168 60 0.643
H2OH2O water dimer 12 A" 88 55 -33 1.599
H2POH Phosphinous acid 9 A" 375 258 -117 1.454
Mg2 Magnesium diatomic 1 Σg 51 87 36 0.589
ZnCH3 Zinc monomethyl 6 E 315 574 259 0.549
ZnCN Zinc monocyanide 3 Π 212 129 -83 1.638