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 LSDA/3-21G*
Calculated values were scaled by 0.982.

Species Name mode Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 3 Π 760 -3263 -4023 -0.233
C4H6O2 2,3-Butanedione 16 Au 48 -100 -148 -0.481
C4H6O2 2,3-Butanedione 21 Bg 240 -98 -338 -2.458
C2N2 Cyanogen 4 Πg 503 771 268 0.652
C5H12 Propane, 2,2-dimethyl- 4 A2 198 284 86 0.698
C5H12 Propane, 2,2-dimethyl- 12 T1 203 340 137 0.598
C2H3NO3 Oxamic acid 3 A' 2600 3313 713 0.785
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.299
C2H3NO3 Oxamic acid 21 A" 162 129 -33 1.257
C3H6O Oxetane 18 B1 90 61 -28 1.464
C3H6O Oxetane 23 B2 1228 982 -246 1.251
C3O2 Carbon suboxide 7 Πu 61 151 90 0.404
HCNO fulminic acid 5 Π 224 519 295 0.432
C5H8 1,4-Pentadiene 16 A 137 302 165 0.454
C5H8 1,4-Pentadiene 17 A 102 79 -23 1.289
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 184 -43 1.234
CH3ONO Methyl nitrite 15 A" 186 128 -58 1.455
C6H6 Benzvalene 10 A1 996 769 -227 1.295
H2CS- thioformaldehyde anion 4 B1 450 309 -141 1.457
C4N2 2-Butynedinitrile 6 Πg 504 909 405 0.555
C4N2 2-Butynedinitrile 8 Πu 472 695 223 0.679
LiOH lithium hydroxide 3 Π 257 422 165 0.608
NaOH sodium hydroxide 3 Π 300 228 -72 1.315
CuO Copper Monoxide 1 Σ 640 1019 379 0.628
SiF2+ Silicon difluoride cation 2 A1 350 267 -83 1.311
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 231 87 0.624
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.337
CCl2 dichloromethylene 3 B2 758 620 -138 1.222
FCO+ Carbonyl fluoride cation 3 Π 650 500 -150 1.299
CH3OO methylperoxy radical 12 A" 170 132 -38 1.283
CH2OH Hydroxymethyl radical 9 A 234 356 122 0.657
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 885 -251 1.284
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 163 -101 1.622
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 106 -252 3.389
C6H8 (Z)-hexa-1,3,5-triene 35 B2 479 688 209 0.696
HCCN cyanomethylene 4 Π 383 610 227 0.628
HCCN cyanomethylene 5 Π 129 382 253 0.337
CH3SO2NH2 methanesulfonamide 11 A' 689 499 -190 1.382
CCl3 Trichloromethyl radical 2 A1 251 182 -69 1.380
OH- hydroxide anion 1 Σ 3738 2707 -1031 1.381
OH Hydroxyl radical 1 Σ 3738 3125 -612 1.196
NF2 Difluoroamino radical 2 A1 573 455 -118 1.260
C2Cl2 dichloroacetylene 4 Πg 333 482 149 0.690
HClO4 perchloric acid 12 A" 191 93 -98 2.061
HF Hydrogen fluoride 1 Σ 4138 3504 -635 1.181
NH3 Ammonia 2 A1 950 449 -501 2.114
H2SO4 Sulfuric acid 8 A 224 109 -115 2.052
H2SO4 Sulfuric acid 15 B 288 160 -128 1.801
H2O2 Hydrogen peroxide 4 A 371 30 -341 12.474
O2+ diatomic oxygen cation 1 Σg 1906 1391 -515 1.370
F2O Difluorine monoxide 2 A1 461 374 -87 1.231
FOOF Perfluoroperoxide 1 A 1210 972 -238 1.244
NF3 Nitrogen trifluoride 2 A1 647 522 -125 1.239
NF3 Nitrogen trifluoride 4 E 492 378 -114 1.300
AsF5 Arsenic pentafluoride 7 E' 123 97 -26 1.270
BeF2 Beryllium fluoride 3 Πu 343 252 -91 1.360
BrF3 Bromine trifluoride 3 A1 242 197 -45 1.229
ClF3 Chlorine trifluoride 3 A1 328 232 -96 1.415
ClF3 Chlorine trifluoride 6 B2 442 316 -126 1.401
NCl3 nitrogen trichloride 3 E 642 523 -119 1.227
O3 Ozone 2 A1 705 558 -147 1.263
OClO- Chlorine dioxide anion 2 A1 418 339 -79 1.234
S8 Octasulfur 3 B1 411 334 -77 1.230
N2O4 Dinitrogen tetroxide 9 B2u 265 169 -96 1.566
N2O3 Dinitrogen trioxide 6 A' 241 349 108 0.690
N2O3 Dinitrogen trioxide 9 A" 63 165 102 0.381
SF5 Sulfur pentafluoride 9 E 387 306 -81 1.264
C3O Tricarbon monoxide 5 Π 109 185 76 0.590
NaK Sodium Potassium 1 Σ 124 86 -38 1.437
Li2O dilithium oxide 3 Πu 112 19 -92 5.751
C3 carbon trimer 3 Πu 63 -51 -114 -1.255
BrNO Nitrosyl bromide 1 A' 1832 1488 -345 1.232
CuF Copper monofluoride 1 Σ 623 961 338 0.648
ND3 Ammonia-d3 2 A1 748 344 -404 2.175
B2Cl4 Diboron tetrachloride 9 E 104 84 -20 1.235
NH2- amino anion 1 A1 3122 2591 -531 1.205
NH2- amino anion 3 B2 3190 2655 -535 1.201
NH Imidogen 1 Σ 3283 2759 -523 1.190
NH Imidogen 1 Σ 3314 2815 -499 1.177
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1191 -332 1.279
H3O+ hydronium cation 2 A1 954 552 -403 1.730
C2H4O4 Formic acid dimer 2 Ag 2949 1753 -1196 1.682
C2H4O4 Formic acid dimer 6 Ag 1214 791 -423 1.534
C2H4O4 Formic acid dimer 18 Bu 2939 1929 -1010 1.524
C2H4O4 Formic acid dimer 24 Bu 268 547 279 0.490
ClONO2 Chlorine nitrate 7 A' 273 223 -50 1.224
ClOO chloroperoxy radical 3 A' 201 314 112 0.642
S2N2 Disulfur dinitride 4 B2u 790 642 -148 1.230
H2OH2O water dimer 3 A' 3601 3045 -556 1.183
H2OH2O water dimer 6 A' 311 832 521 0.374
H2OH2O water dimer 7 A' 143 497 354 0.287
H2OH2O water dimer 8 A' 103 268 165 0.385
H2OH2O water dimer 10 A" 523 1021 498 0.512
H2OH2O water dimer 11 A" 108 254 146 0.426
H2OH2O water dimer 12 A" 88 -337 -425 -0.261
Na2 Sodium diatomic 1 Σg 159 300 141 0.530
H2POH Phosphinous acid 9 A" 375 203 -172 1.849
Mg2 Magnesium diatomic 1 Σg 51 150 99 0.341
ClOF3 Chlorine trifluoride oxide 5 A' 319 250 -69 1.274
ClOF3 Chlorine trifluoride oxide 6 A' 224 181 -43 1.237
ClOF3 Chlorine trifluoride oxide 9 A" 412 333 -79 1.239
ZnCH3 Zinc monomethyl 3 A1 445 699 254 0.637
ZnCH3 Zinc monomethyl 6 E 315 655 340 0.481
INO Nitrosyl iodide 2 A' 216 519 303 0.416
INO Nitrosyl iodide 3 A' 470 266 -204 1.767
ClONO chlorine nitrite 5 A' 270 201 -69 1.345
HSO3 HOSO2 3 A 1296 1041 -255 1.245
ZnCH2 Zinc methylene 3 A1 514 747 233 0.688
ZnCH2 Zinc methylene 4 B1 525 765 240 0.686
ONONO Nitrosyl nitrite 9 B2 380 583 203 0.652