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 mPW1PW91/3-21G*
Calculated values were scaled by 0.9496.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 397 139 0.651
CH3OH Methyl alcohol 12 A" 200 367 167 0.545
CH3COCH3 Acetone 12 A2 77 61 -16 1.267
C2H4+ Ethylene cation 4 Au 84 -485 -569 -0.174
CHONH2 formamide 12 A" 289 497 208 0.581
HNCO Isocyanic acid 4 A' 777 574 -202 1.352
HNCO Isocyanic acid 5 A' 577 427 -150 1.352
C3F8 perfluoropropane 13 A2 276 200 -76 1.382
C3H6O 2-Propen-1-ol 22 A 377 297 -81 1.272
C3H6O 2-Propen-1-ol 24 A 188 98 -90 1.921
C2H2O2 Ethanedial 7 Au 127 194 67 0.656
CH3OCHO methyl formate 18 A" 130 76 -54 1.711
C4H8S Thiophene, tetrahydro- 5 A 1464 2945 1481 0.497
C4H8S Thiophene, tetrahydro- 6 A 1441 2945 1504 0.489
C4H8S Thiophene, tetrahydro- 7 A 1321 2936 1615 0.450
C4H8S Thiophene, tetrahydro- 8 A 1276 2935 1659 0.435
C4H8S Thiophene, tetrahydro- 11 A 1023 1457 434 0.702
C4H8S Thiophene, tetrahydro- 12 A 888 1454 566 0.611
C4H8S Thiophene, tetrahydro- 13 A 829 1323 494 0.626
C4H8S Thiophene, tetrahydro- 14 A 822 1309 487 0.628
C4H8S Thiophene, tetrahydro- 15 A 678 1275 597 0.532
C4H8S Thiophene, tetrahydro- 16 A 472 1268 796 0.372
C4H8S Thiophene, tetrahydro- 17 A 290 1218 928 0.238
C4H8O2 1,4-Dioxane 19 Au 288 220 -68 1.311
C5H8 Cyclopentene 18 A' 254 126 -128 2.014
N2H4 Hydrazine 6 A 780 603 -177 1.293
C4H6O2 2,3-Butanedione 16 Au 48 36 -12 1.332
C4H6O2 2,3-Butanedione 21 Bg 240 61 -179 3.955
C2N2 Cyanogen 4 Πg 503 755 252 0.666
C5H12 Propane, 2,2-dimethyl- 12 T1 203 317 114 0.640
C2H3NO3 Oxamic acid 3 A' 2600 3381 781 0.769
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.297
C2H3NO3 Oxamic acid 21 A" 162 113 -49 1.427
C3H6O Oxetane 23 B2 1228 952 -276 1.289
C3O2 Carbon suboxide 7 Πu 61 145 84 0.420
HCNO fulminic acid 5 Π 224 528 304 0.425
Zn(CH3)2 dimethyl zinc 11 E' 134 -100 -234 -1.340
C5H8 1,4-Pentadiene 16 A 137 298 161 0.459
C5H8 1,4-Pentadiene 17 A 102 77 -25 1.316
C6H6 Benzvalene 10 A1 996 777 -219 1.282
H2CS- thioformaldehyde anion 4 B1 450 257 -193 1.749
C4N2 2-Butynedinitrile 6 Πg 504 904 400 0.557
C4N2 2-Butynedinitrile 8 Πu 472 681 209 0.693
LiOH lithium hydroxide 3 Π 257 403 146 0.637
SiF2+ Silicon difluoride cation 2 A1 350 274 -76 1.278
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 218 74 0.659
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.336
FCO+ Carbonyl fluoride cation 3 Π 650 499 -151 1.304
C2H Ethynyl radical 3 Π 372 544 172 0.684
CH3 Methyl radical 2 A2" 606 475 -132 1.278
CH2OH Hydroxymethyl radical 9 A 234 399 165 0.587
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.317
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 142 -122 1.864
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 95 -263 3.766
HCCN cyanomethylene 4 Π 383 584 201 0.656
HCCN cyanomethylene 5 Π 129 358 229 0.360
CH3SO2NH2 methanesulfonamide 11 A' 689 501 -188 1.376
OH- hydroxide anion 1 Σ 3738 2663 -1075 1.404
C2Cl2 dichloroacetylene 4 Πg 333 499 166 0.667
HClO4 perchloric acid 12 A" 191 130 -61 1.465
HF Hydrogen fluoride 1 Σ 4138 3544 -594 1.168
NH3 Ammonia 2 A1 950 691 -259 1.375
H2O2 Hydrogen peroxide 4 A 371 63 -308 5.864
O2+ diatomic oxygen cation 1 Σg 1906 1440 -466 1.324
FOOF Perfluoroperoxide 1 A 1210 952 -258 1.271
FOOF Perfluoroperoxide 5 B 614 932 318 0.659
BeF2 Beryllium fluoride 3 Πu 343 255 -88 1.343
CaF2 Calcium difluoride 2 A1 120 17 -103 7.151
N2O4 Dinitrogen tetroxide 9 B2u 265 196 -69 1.349
N2O3 Dinitrogen trioxide 9 A" 63 153 90 0.413
C3O Tricarbon monoxide 5 Π 109 192 83 0.566
Li2O dilithium oxide 3 Πu 112 75 -37 1.496
C3 carbon trimer 3 Πu 63 159 96 0.398
TiO2 Titanium dioxide 1 A1 959 348 -611 2.753
ND3 Ammonia-d3 2 A1 748 524 -224 1.427
NH2- amino anion 1 A1 3122 2582 -540 1.209
NH2- amino anion 3 B2 3190 2621 -569 1.217
H3O+ hydronium cation 2 A1 954 474 -480 2.012
C2H4O4 Formic acid dimer 2 Ag 2949 2006 -943 1.470
C2H4O4 Formic acid dimer 18 Bu 2939 2277 -662 1.291
C2H4O4 Formic acid dimer 24 Bu 268 434 166 0.617
ClOO chloroperoxy radical 1 A' 1443 1049 -394 1.376
ClOO chloroperoxy radical 3 A' 201 290 88 0.695
OPCl Phosphorus oxychloride 2 A' 308 471 163 0.654
OPCl Phosphorus oxychloride 3 A' 492 289 -203 1.702
H2OH2O water dimer 6 A' 311 539 228 0.577
H2OH2O water dimer 7 A' 143 287 144 0.498
H2OH2O water dimer 8 A' 103 207 104 0.498
H2OH2O water dimer 10 A" 523 871 348 0.600
H2OH2O water dimer 11 A" 108 224 116 0.482
Na2 Sodium diatomic 1 Σg 159 81 -78 1.955
H2POH Phosphinous acid 9 A" 375 225 -151 1.671
Mg2 Magnesium diatomic 1 Σg 51 112 61 0.455
ZnCH3 Zinc monomethyl 6 E 315 630 315 0.500
INO Nitrosyl iodide 2 A' 216 512 296 0.422
INO Nitrosyl iodide 3 A' 470 262 -208 1.793
ONONO Nitrosyl nitrite 9 B2 380 601 221 0.632