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 B1B95/3-21G*
Calculated values were scaled by 0.9549.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 391 132 0.662
CH3OH Methyl alcohol 12 A" 200 368 168 0.543
CHONH2 formamide 12 A" 289 498 209 0.580
HNCO Isocyanic acid 4 A' 777 572 -204 1.357
HNCO Isocyanic acid 5 A' 577 412 -165 1.401
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.429
C3F8 perfluoropropane 13 A2 276 194 -82 1.421
C3H6O 2-Propen-1-ol 22 A 377 293 -84 1.288
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.887
C2H2O2 Ethanedial 7 Au 127 194 67 0.654
C4H9N Pyrrolidine 36 A" 65 28 -37 2.317
C4H8O2 1,4-Dioxane 19 Au 288 219 -69 1.315
C5H8 Cyclopentene 18 A' 254 133 -121 1.916
N2H4 Hydrazine 6 A 780 594 -186 1.312
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.293
C2N2 Cyanogen 4 Πg 503 755 252 0.667
C5H12 Propane, 2,2-dimethyl- 12 T1 203 310 107 0.654
C2H3NO3 Oxamic acid 3 A' 2600 3369 769 0.772
C2H3NO3 Oxamic acid 15 A' 328 245 -83 1.336
C2H3NO3 Oxamic acid 21 A" 162 116 -46 1.397
C3H6O Oxetane 23 B2 1228 961 -267 1.278
C3O2 Carbon suboxide 7 Πu 61 145 84 0.421
HCNO fulminic acid 5 Π 224 527 303 0.425
C5H8 1,4-Pentadiene 16 A 137 298 161 0.460
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.279
COBr2 Carbonic dibromide 4 B1 757 520 -237 1.454
COBr2 Carbonic dibromide 6 B2 512 338 -174 1.514
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1684 -1286 1.763
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1438 -1491 2.036
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1365 -360 1.264
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1046 -340 1.325
C5H8O Methyl cyclopropyl ketone 10 A' 1352 947 -405 1.428
C5H8O Methyl cyclopropyl ketone 11 A' 1201 874 -327 1.373
C5H8O Methyl cyclopropyl ketone 12 A' 1170 744 -426 1.573
C5H8O Methyl cyclopropyl ketone 13 A' 1096 367 -729 2.985
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3056 2028 0.336
C5H8O Methyl cyclopropyl ketone 31 A" 865 1418 553 0.610
C5H8O Methyl cyclopropyl ketone 32 A" 822 1179 357 0.697
C5H8O Methyl cyclopropyl ketone 33 A" 601 1046 445 0.575
C5H8O Methyl cyclopropyl ketone 34 A" 265 617 352 0.429
C4N2 2-Butynedinitrile 6 Πg 504 907 403 0.556
C4N2 2-Butynedinitrile 8 Πu 472 682 210 0.692
LiOH lithium hydroxide 3 Π 257 409 153 0.627
CuO Copper Monoxide 1 Σ 640 917 276 0.698
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.296
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.689
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.328
FCO+ Carbonyl fluoride cation 3 Π 650 500 -150 1.301
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.598
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 145 -119 1.822
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.317
ClCO carbonyl monochloride 3 A' 335 265 -70 1.263
CH2OH Hydroxymethyl radical 9 A 234 424 190 0.552
CH3 Methyl radical 2 A2" 606 464 -142 1.306
C2H Ethynyl radical 3 Π 372 541 170 0.686
OH Hydroxyl radical 1 Σ 3738 3150 -588 1.187
OH+ hydoxyl cation 1 Σ 3113 2571 -543 1.211
NF2 Difluoroamino radical 2 A1 573 455 -118 1.261
C2Cl2 dichloroacetylene 4 Πg 333 496 163 0.671
C2Cl2+ dichloroacetylene cation 4 Πg 318 518 200 0.613
HClO4 perchloric acid 12 A" 191 123 -68 1.552
BF3+ boron trifluoride cation 3 E' 1662 882 -779 1.883
BF3+ boron trifluoride cation 4 E' 411 -141 -552 -2.924
HF Hydrogen fluoride 1 Σ 4138 3529 -610 1.173
NH3 Ammonia 2 A1 950 681 -269 1.396
H2O2 Hydrogen peroxide 4 A 371 77 -294 4.830
O2+ diatomic oxygen cation 1 Σg 1906 1431 -475 1.332
FOOF Perfluoroperoxide 1 A 1210 956 -254 1.266
FOOF Perfluoroperoxide 4 A 202 160 -42 1.260
FOOF Perfluoroperoxide 5 B 614 938 324 0.655
NF3 Nitrogen trifluoride 4 E 492 385 -107 1.276
AsH3+ Arsine cation 2 A1 452 705 253 0.641
BeF2 Beryllium fluoride 3 Πu 343 252 -91 1.360
BrF5 bromine pentafluoride 6 B2 281 209 -72 1.343
PCl5 Phosphorus pentachloride 2 A1' 370 263 -107 1.405
O3 Ozone 2 A1 705 553 -152 1.274
N2O4 Dinitrogen tetroxide 9 B2u 265 204 -61 1.299
N2O3 Dinitrogen trioxide 9 A" 63 157 94 0.401
Li2O dilithium oxide 3 Πu 112 71 -40 1.568
C3 carbon trimer 3 Πu 63 158 94 0.402
ND3 Ammonia-d3 2 A1 748 520 -228 1.438
NH2- amino anion 1 A1 3122 2578 -544 1.211
NH2- amino anion 3 B2 3190 2620 -571 1.218
SF5Cl sulfur chloropentafluoride 5 B1 625 456 -169 1.369
SF5Cl sulfur chloropentafluoride 7 B2 505 314 -191 1.610
SF5Cl sulfur chloropentafluoride 11 E 397 243 -154 1.635
H3O+ hydronium cation 2 A1 954 485 -470 1.970
FO2 Dioxygen monofluoride 1 A' 1487 1092 -395 1.362
ClOO chloroperoxy radical 1 A' 1443 1075 -368 1.343
H2OH2O water dimer 6 A' 311 527 216 0.590
H2OH2O water dimer 7 A' 143 277 134 0.516
H2OH2O water dimer 8 A' 103 202 99 0.510
H2OH2O water dimer 10 A" 523 852 329 0.614
H2OH2O water dimer 11 A" 108 218 110 0.496
H2POH Phosphinous acid 9 A" 375 223 -152 1.684
Mg2 Magnesium diatomic 1 Σg 51 97 46 0.528
ZnCH3 Zinc monomethyl 6 E 315 631 316 0.499
CH3BO Borane, methyloxo- 7 E 897 1454 557 0.617
ONONO Nitrosyl nitrite 9 B2 380 603 223 0.631