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 B3PW91/3-21G*
Calculated values were scaled by 0.9594.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 400 141 0.648
CH3OH Methyl alcohol 12 A" 200 371 171 0.538
CH3COCH3 Acetone 12 A2 77 61 -16 1.260
CHONH2 formamide 12 A" 289 496 208 0.581
HNCO Isocyanic acid 4 A' 777 575 -201 1.350
HNCO Isocyanic acid 5 A' 577 445 -132 1.298
CBr2F2 Methane, dibromodifluoro- 3 A1 140 324 184 0.432
C3F8 perfluoropropane 13 A2 276 202 -74 1.365
CH3COOCH3 methyl acetate 26 A" 136 73 -63 1.869
CH3COOCH3 methyl acetate 27 A" 110 62 -48 1.788
C2H2O2 Ethanedial 7 Au 127 195 68 0.651
CH3OCHO methyl formate 18 A" 130 73 -57 1.778
C3H6O 2-Propen-1-ol 22 A 377 298 -79 1.265
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.888
C4H9N Pyrrolidine 36 A" 65 29 -36 2.241
C4H8O2 1,4-Dioxane 19 Au 288 221 -67 1.306
C5H8 Cyclopentene 18 A' 254 125 -129 2.030
N2H4 Hydrazine 6 A 780 601 -179 1.298
C2N2 Cyanogen 4 Πg 503 760 257 0.662
C3H6O Oxetane 23 B2 1228 950 -278 1.293
C3O2 Carbon suboxide 7 Πu 61 146 85 0.417
C5H12 Propane, 2,2-dimethyl- 12 T1 203 320 117 0.635
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.295
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.424
C2H3NO3 Oxamic acid 3 A' 2600 3380 780 0.769
C4H6O2 2,3-Butanedione 21 Bg 240 59 -181 4.064
C4H6O2 2,3-Butanedione 16 Au 48 35 -13 1.391
HCNO fulminic acid 5 Π 224 529 305 0.424
Zn(CH3)2 dimethyl zinc 11 E' 134 -104 -238 -1.285
C5H8 1,4-Pentadiene 16 A 137 300 163 0.457
C5H8 1,4-Pentadiene 17 A 102 79 -23 1.289
COBr2 Carbonic dibromide 4 B1 757 523 -234 1.446
COBr2 Carbonic dibromide 6 B2 512 336 -176 1.523
CH3ONO Methyl nitrite 15 A" 186 135 -51 1.374
C4N2 2-Butynedinitrile 6 Πg 504 909 405 0.554
C4N2 2-Butynedinitrile 8 Πu 472 687 215 0.687
LiOH lithium hydroxide 3 Π 257 399 142 0.643
CCl2 dichloromethylene 3 B2 758 601 -157 1.261
SiF2+ Silicon difluoride cation 2 A1 350 275 -75 1.275
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.659
C5H8O Methyl cyclopropyl ketone 34 A" 265 618 353 0.429
C5H8O Methyl cyclopropyl ketone 33 A" 601 1046 445 0.574
C5H8O Methyl cyclopropyl ketone 32 A" 822 1180 358 0.697
C5H8O Methyl cyclopropyl ketone 31 A" 865 1422 557 0.608
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3046 2018 0.337
C5H8O Methyl cyclopropyl ketone 13 A' 1096 371 -725 2.957
C5H8O Methyl cyclopropyl ketone 12 A' 1170 739 -431 1.583
C5H8O Methyl cyclopropyl ketone 11 A' 1201 867 -334 1.386
C5H8O Methyl cyclopropyl ketone 10 A' 1352 945 -407 1.431
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1043 -343 1.329
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1150 -291 1.253
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1163 -295 1.253
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1366 -359 1.263
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1440 -1489 2.034
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1672 -1298 1.777
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.330
CuO Copper Monoxide 1 Σ 640 917 277 0.698
FCO+ Carbonyl fluoride cation 3 Π 650 499 -151 1.302
C2H Ethynyl radical 3 Π 372 538 167 0.690
CH3OO methylperoxy radical 12 A" 170 136 -34 1.253
CH3 Methyl radical 2 A2" 606 472 -134 1.284
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 866 -270 1.311
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 143 -121 1.840
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 97 -261 3.690
CH2OH Hydroxymethyl radical 9 A 234 407 173 0.576
OH- hydroxide anion 1 Σ 3738 2657 -1081 1.407
OH Hydroxyl radical 1 Σ 3738 3175 -563 1.177
OH+ hydoxyl cation 1 Σ 3113 2601 -513 1.197
NF2 Difluoroamino radical 2 A1 573 457 -116 1.254
C2Cl2 dichloroacetylene 4 Πg 333 493 160 0.675
C2Cl2+ dichloroacetylene cation 4 Πg 318 508 190 0.625
HClO4 perchloric acid 12 A" 191 131 -60 1.462
BF3+ boron trifluoride cation 3 E' 1662 925 -736 1.796
BF3+ boron trifluoride cation 4 E' 411 76 -335 5.426
HF Hydrogen fluoride 1 Σ 4138 3544 -594 1.168
H2O2 Hydrogen peroxide 4 A 371 64 -307 5.791
NF3 Nitrogen trifluoride 4 E 492 388 -104 1.269
ClF3 Chlorine trifluoride 6 B2 442 351 -91 1.258
PCl5 Phosphorus pentachloride 2 A1' 370 257 -113 1.440
CaF2 Calcium difluoride 2 A1 120 28 -92 4.225
BrF5 bromine pentafluoride 6 B2 281 205 -76 1.370
AsH3+ Arsine cation 2 A1 452 690 238 0.655
FOOF Perfluoroperoxide 5 B 614 913 299 0.673
FOOF Perfluoroperoxide 1 A 1210 943 -267 1.283
Li2O dilithium oxide 3 Πu 112 67 -44 1.658
O2+ diatomic oxygen cation 1 Σg 1906 1422 -483 1.340
NH3 Ammonia 2 A1 950 689 -261 1.378
BeF2 Beryllium fluoride 3 Πu 343 257 -86 1.333
TiO2 Titanium dioxide 1 A1 959 351 -608 2.733
C3 carbon trimer 3 Πu 63 151 87 0.421
O3 Ozone 2 A1 705 557 -148 1.265
N2O4 Dinitrogen tetroxide 9 B2u 265 187 -78 1.415
ND3 Ammonia-d3 2 A1 748 527 -221 1.420
NH2- amino anion 1 A1 3122 2573 -549 1.213
NH2- amino anion 3 B2 3190 2613 -578 1.221
N2O3 Dinitrogen trioxide 9 A" 63 151 88 0.418
SF5Cl sulfur chloropentafluoride 5 B1 625 451 -174 1.386
Na2 Sodium diatomic 1 Σg 159 255 96 0.625
Mg2 Magnesium diatomic 1 Σg 51 113 62 0.453
FO2 Dioxygen monofluoride 1 A' 1487 1100 -387 1.352
SF5Cl sulfur chloropentafluoride 7 B2 505 304 -201 1.662
SF5Cl sulfur chloropentafluoride 11 E 397 238 -159 1.670
H3O+ hydronium cation 2 A1 954 480 -475 1.990
ZnCH3 Zinc monomethyl 6 E 315 635 320 0.496
H2POH Phosphinous acid 9 A" 375 221 -154 1.695
ClONO chlorine nitrite 5 A' 270 215 -55 1.257
H2OH2O water dimer 6 A' 311 546 235 0.569
H2OH2O water dimer 7 A' 143 287 144 0.497
H2OH2O water dimer 8 A' 103 207 104 0.497
ClOO chloroperoxy radical 1 A' 1443 1090 -353 1.323
H2OH2O water dimer 10 A" 523 874 351 0.598
H2OH2O water dimer 11 A" 108 227 119 0.475
CaOH Calcium monohydroxide 2 Σ 353 631 278 0.559
CaOH Calcium monohydroxide 3 Π 609 472 -137 1.291
CH3BO Borane, methyloxo- 7 E 897 1455 558 0.617
HSO3 HOSO2 3 A 1296 1034 -262 1.254
ONONO Nitrosyl nitrite 9 B2 380 593 213 0.640