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 B1B95/3-21G
Calculated values were scaled by 0.9567.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 392 133 0.661
CH3OH Methyl alcohol 12 A" 200 369 169 0.542
C2H4+ Ethylene cation 4 Au 84 -532 -616 -0.158
CHONH2 formamide 12 A" 289 499 210 0.579
HNCO Isocyanic acid 4 A' 777 573 -203 1.354
HNCO Isocyanic acid 5 A' 577 413 -164 1.398
C3F8 perfluoropropane 9 A1 151 216 65 0.700
C3F8 perfluoropropane 13 A2 276 195 -81 1.418
C3H6O 2-Propen-1-ol 22 A 377 294 -84 1.285
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.883
C2H2O2 Ethanedial 7 Au 127 195 68 0.653
C4H9N Pyrrolidine 36 A" 65 28 -37 2.313
C4H8O2 1,4-Dioxane 19 Au 288 219 -69 1.313
C5H8 Cyclopentene 18 A' 254 133 -121 1.912
N2H4 Hydrazine 6 A 780 596 -184 1.310
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.288
C2N2 Cyanogen 4 Πg 503 756 253 0.665
C5H12 Propane, 2,2-dimethyl- 12 T1 203 311 108 0.653
C2H3NO3 Oxamic acid 3 A' 2600 3375 775 0.770
C2H3NO3 Oxamic acid 15 A' 328 246 -82 1.334
C2H3NO3 Oxamic acid 21 A" 162 116 -46 1.394
C3H6O Oxetane 23 B2 1228 963 -265 1.275
C3O2 Carbon suboxide 7 Πu 61 145 84 0.420
HCNO fulminic acid 5 Π 224 528 304 0.424
C5H8 1,4-Pentadiene 16 A 137 299 162 0.459
C5H8 1,4-Pentadiene 17 A 102 80 -22 1.276
C6H6 Benzvalene 10 A1 996 786 -210 1.267
H2CS- thioformaldehyde anion 4 B1 450 237 -213 1.901
C4N2 2-Butynedinitrile 6 Πg 504 909 405 0.554
C4N2 2-Butynedinitrile 8 Πu 472 683 211 0.691
LiOH lithium hydroxide 3 Π 257 410 153 0.626
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.326
FCO+ Carbonyl fluoride cation 3 Π 650 501 -149 1.299
C2H Ethynyl radical 3 Π 372 542 171 0.685
CH3 Methyl radical 2 A2" 606 465 -141 1.304
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.551
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.315
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 145 -119 1.818
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 100 -258 3.596
HCCN cyanomethylene 4 Π 383 592 209 0.647
HCCN cyanomethylene 5 Π 129 381 252 0.339
OH- hydroxide anion 1 Σ 3738 2659 -1079 1.406
OH Hydroxyl radical 1 Σ 3738 3155 -582 1.185
NF2 Difluoroamino radical 2 A1 573 455 -118 1.258
HF Hydrogen fluoride 1 Σ 4138 3535 -603 1.171
NH3 Ammonia 2 A1 950 682 -268 1.393
H2O2 Hydrogen peroxide 4 A 371 77 -294 4.821
O2+ diatomic oxygen cation 1 Σg 1906 1434 -472 1.329
FOOF Perfluoroperoxide 1 A 1210 958 -252 1.264
FOOF Perfluoroperoxide 4 A 202 161 -41 1.258
FOOF Perfluoroperoxide 5 B 614 940 326 0.653
NF3 Nitrogen trifluoride 4 E 492 386 -106 1.274
BeF2 Beryllium fluoride 3 Πu 343 252 -90 1.358
O3 Ozone 2 A1 705 559 -146 1.262
N2O4 Dinitrogen tetroxide 9 B2u 265 204 -61 1.297
N2O3 Dinitrogen trioxide 9 A" 63 157 94 0.400
C3O Tricarbon monoxide 5 Π 109 193 84 0.566
Li2O dilithium oxide 3 Πu 112 71 -40 1.565
C3 carbon trimer 3 Πu 63 158 95 0.401
ND3 Ammonia-d3 2 A1 748 521 -227 1.436
NH2- amino anion 1 A1 3122 2583 -539 1.209
NH2- amino anion 3 B2 3190 2624 -566 1.216
H3O+ hydronium cation 2 A1 954 485 -469 1.966
C2H4O4 Formic acid dimer 2 Ag 2949 2188 -761 1.348
C2H4O4 Formic acid dimer 24 Bu 268 404 136 0.664
OPCl Phosphorus oxychloride 2 A' 308 479 171 0.644
OPCl Phosphorus oxychloride 3 A' 492 294 -198 1.676
H2OH2O water dimer 6 A' 311 528 217 0.589
H2OH2O water dimer 7 A' 143 278 135 0.515
H2OH2O water dimer 8 A' 103 202 99 0.509
H2OH2O water dimer 10 A" 523 854 331 0.612
H2OH2O water dimer 11 A" 108 218 110 0.495
ONONO Nitrosyl nitrite 9 B2 380 604 224 0.629