National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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 HSEh1PBE/6-31G*
Calculated values were scaled by 0.951.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.649
CH3COOH Acetic acid 18 A" 93 73 -20 1.278
CH3OH Methyl alcohol 12 A" 200 330 130 0.605
CH3COCH3 Acetone 12 A2 77 23 -54 3.330
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 306 92 0.699
C2H4+ Ethylene cation 2 Ag 1488 3034 1545 0.491
C2H4+ Ethylene cation 11 B1u 2979 1413 -1566 2.109
HCN+ hydrogen cyanide cation 2 Σ 1800 3099 1299 0.581
C2H5Br Ethyl bromide 4 A' 1451 2983 1532 0.486
C2H5Br Ethyl bromide 5 A' 1451 2923 1472 0.496
C2H5Br Ethyl bromide 6 A' 1386 2923 1537 0.474
C2H5Br Ethyl bromide 9 A' 964 1438 474 0.671
C2H5Br Ethyl bromide 10 A' 583 1438 855 0.406
C2H5Br Ethyl bromide 11 A' 290 1364 1074 0.213
CHONH2 formamide 12 A" 289 139 -150 2.076
C2F6 hexafluoroethane 4 A1u 68 47 -21 1.450
CBr2F2 Methane, dibromodifluoro- 3 A1 140 323 183 0.433
CH3COCH2CH3 2-Butanone 33 A" 87 -25 -112 -3.438
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.354
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.670
C4H8S Thiophene, tetrahydro- 3 A 2922 1316 -1606 2.220
C4H8S Thiophene, tetrahydro- 4 A 2862 1265 -1597 2.262
C4H8S Thiophene, tetrahydro- 6 A 1441 1013 -428 1.423
C4H8S Thiophene, tetrahydro- 7 A 1321 870 -451 1.518
C4H8S Thiophene, tetrahydro- 8 A 1276 675 -601 1.890
C4H8S Thiophene, tetrahydro- 9 A 1213 281 -932 4.314
C4H8S Thiophene, tetrahydro- 10 A 1131 2981 1850 0.379
C4H8S Thiophene, tetrahydro- 11 A 1023 1436 413 0.712
C4H8S Thiophene, tetrahydro- 17 A 290 499 209 0.582
C5H8 Cyclopentene 18 A' 254 143 -111 1.782
CH2NN diazomethane 2 A1 2101 3083 982 0.682
CH2NN diazomethane 3 A1 1415 2162 747 0.654
CH2NN diazomethane 4 A1 1175 2162 987 0.543
C4H6O2 2,3-Butanedione 21 Bg 240 103 -137 2.338
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.667
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.278
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.390
C3H6O Oxetane 18 B1 90 36 -54 2.521
C3O2 Carbon suboxide 7 Πu 61 114 53 0.537
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1741 -1229 1.705
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1418 -1511 2.066
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1022 -364 1.357
C5H8O Methyl cyclopropyl ketone 10 A' 1352 941 -411 1.437
C5H8O Methyl cyclopropyl ketone 11 A' 1201 906 -295 1.325
C5H8O Methyl cyclopropyl ketone 12 A' 1170 730 -440 1.603
C5H8O Methyl cyclopropyl ketone 13 A' 1096 357 -739 3.069
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3023 1995 0.340
C5H8O Methyl cyclopropyl ketone 31 A" 865 1401 536 0.617
C5H8O Methyl cyclopropyl ketone 33 A" 601 1011 410 0.594
C5H8O Methyl cyclopropyl ketone 34 A" 265 579 314 0.458
NaOH sodium hydroxide 3 Π 300 -145 -445 -2.067
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.334
C2H+ Ethynyl cation 3 Π 550 893 343 0.616
CH3 Methyl radical 2 A2" 606 441 -166 1.376
HOCO Hydrocarboxyl radical 2 A' 1797 3408 1611 0.527
HOCO Hydrocarboxyl radical 3 A' 1261 1832 571 0.688
HOCO Hydrocarboxyl radical 4 A' 1088 1832 744 0.594
HOCO Hydrocarboxyl radical 5 A' 620 1260 640 0.492
CH2OH Hydroxymethyl radical 9 A 234 423 189 0.553
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 150 -114 1.765
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.581
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.643
C4H6 Methylenecyclopropane 17 B1 360 280 -80 1.284
C2Cl2+ dichloroacetylene cation 5 Πu 233 179 -54 1.305
H2O+ water cation 2 A1 1408 3184 1776 0.442
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.330
ZnCN Zinc monocyanide 3 Π 212 59 -153 3.619
PCl5 Phosphorus pentachloride 2 A1' 370 269 -101 1.374
N2O3 Dinitrogen trioxide 9 A" 63 142 79 0.445
C3 carbon trimer 3 Πu 63 136 72 0.467
CaOH Calcium monohydroxide 2 Σ 353 602 249 0.586
CaOH Calcium monohydroxide 3 Π 609 340 -269 1.791
Cu2 Copper dimer 1 Σg 265 384 120 0.688
NH2- amino anion 2 A1 1523 2960 1437 0.515
SF5Cl sulfur chloropentafluoride 5 B1 625 446 -179 1.402
SF5Cl sulfur chloropentafluoride 7 B2 505 302 -203 1.670
SF5Cl sulfur chloropentafluoride 11 E 397 238 -159 1.670
H3O+ hydronium cation 2 A1 954 3386 2432 0.282
H3O+ hydronium cation 4 E 1626 3482 1856 0.467
ZnH2 Zinc hydride 3 Πu 633 492 -140 1.285
NH4+ ammonium cation 4 T2 1447 3358 1910 0.431
ClOO chloroperoxy radical 2 A' 414 290 -124 1.427
ClOO chloroperoxy radical 3 A' 201 129 -72 1.560
AlH4- Aluminum tetrahydride anion 4 T2 771 1586 815 0.486
H2OH2O water dimer 6 A' 311 450 139 0.691
H2OH2O water dimer 7 A' 143 232 89 0.617
H2OH2O water dimer 11 A" 108 163 55 0.663
H2OH2O water dimer 12 A" 88 -34 -122 -2.567
H2POH Phosphinous acid 9 A" 375 250 -125 1.499
Mg2 Magnesium diatomic 1 Σg 51 88 37 0.583
Al2 Aluminum diatomic 1 Σg 286 207 -79 1.379
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
CH3BO Borane, methyloxo- 7 E 897 1414 517 0.634