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 0.9549.

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
C2H4+ Ethylene cation 4 Au 84 -531 -615 -0.158
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
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
C4H8S Thiophene, tetrahydro- 5 A 1464 2955 1491 0.495
C4H8S Thiophene, tetrahydro- 6 A 1441 2955 1514 0.488
C4H8S Thiophene, tetrahydro- 7 A 1321 2946 1625 0.448
C4H8S Thiophene, tetrahydro- 8 A 1276 2945 1669 0.433
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 1322 493 0.627
C4H8S Thiophene, tetrahydro- 14 A 822 1307 485 0.629
C4H8S Thiophene, tetrahydro- 15 A 678 1273 595 0.533
C4H8S Thiophene, tetrahydro- 16 A 472 1266 794 0.373
C4H8S Thiophene, tetrahydro- 17 A 290 1216 926 0.238
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
C6H6 Benzvalene 10 A1 996 785 -211 1.269
H2CS- thioformaldehyde anion 4 B1 450 236 -214 1.905
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
C2H Ethynyl radical 3 Π 372 541 170 0.686
CH3 Methyl radical 2 A2" 606 464 -142 1.306
CH2OH Hydroxymethyl radical 9 A 234 424 190 0.552
ClCO carbonyl monochloride 3 A' 335 265 -70 1.263
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.317
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 145 -119 1.822
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.598
HCCN cyanomethylene 4 Π 383 591 208 0.649
HCCN cyanomethylene 5 Π 129 380 251 0.339
CH3SO2NH2 methanesulfonamide 11 A' 689 504 -185 1.367
OH- hydroxide anion 1 Σ 3738 2654 -1084 1.409
OH Hydroxyl radical 1 Σ 3738 3150 -588 1.187
NF2 Difluoroamino radical 2 A1 573 455 -118 1.261
C2Cl2 dichloroacetylene 4 Πg 333 496 163 0.671
HClO4 perchloric acid 12 A" 191 123 -68 1.552
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
BeF2 Beryllium fluoride 3 Πu 343 252 -91 1.360
O3 Ozone 2 A1 705 558 -147 1.264
N2O4 Dinitrogen tetroxide 9 B2u 265 204 -61 1.299
N2O3 Dinitrogen trioxide 9 A" 63 157 94 0.401
C3O Tricarbon monoxide 5 Π 109 192 83 0.567
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
H3O+ hydronium cation 2 A1 954 485 -470 1.970
C2H4O4 Formic acid dimer 2 Ag 2949 2184 -765 1.350
C2H4O4 Formic acid dimer 24 Bu 268 403 135 0.665
ClOO chloroperoxy radical 1 A' 1443 1075 -368 1.343
CaS Calcium sulfide 1 Σ 462 367 -96 1.261
OPCl Phosphorus oxychloride 2 A' 308 478 170 0.645
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.679
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
INO Nitrosyl iodide 2 A' 216 512 296 0.422
INO Nitrosyl iodide 3 A' 470 260 -210 1.805
ONONO Nitrosyl nitrite 9 B2 380 603 223 0.631