National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 18October 2016
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 B3LYP/3-21G*
Calculated values were scaled by 0.962.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 163 50 0.692
CH3CONH2 Acetamide 20 A 259 400 141 0.647
CH3OH Methyl alcohol 12 A" 200 373 173 0.536
C2H4+ Ethylene cation 4 Au 84 -502 -586 -0.168
CHONH2 formamide 12 A" 289 479 190 0.603
HNCO Isocyanic acid 4 A' 777 574 -203 1.354
CBr2F2 Methane, dibromodifluoro- 3 A1 140 317 177 0.441
C3F8 perfluoropropane 13 A2 276 202 -74 1.368
CH3COOCH3 methyl acetate 26 A" 136 68 -68 2.009
CH3COOCH3 methyl acetate 27 A" 110 60 -50 1.846
CF2CCl2 difluorodichloroethylene 7 B1 1327 623 -704 2.130
CF2CCl2 difluorodichloroethylene 8 B1 989 321 -668 3.077
CF2CCl2 difluorodichloroethylene 11 B2 564 445 -119 1.267
CF2CCl2 difluorodichloroethylene 12 B2 323 177 -146 1.822
C3H6O 2-Propen-1-ol 22 A 377 300 -77 1.256
C3H6O 2-Propen-1-ol 24 A 188 101 -88 1.872
C2H2O2 Ethanedial 7 Au 127 198 71 0.642
CH3OCHO methyl formate 18 A" 130 58 -72 2.239
C4H9N Pyrrolidine 36 A" 65 34 -31 1.908
C4H8O2 1,4-Dioxane 19 Au 288 218 -70 1.320
C5H8 Cyclopentene 18 A' 254 115 -139 2.207
C4H8 cyclobutane 6 A1 199 155 -44 1.283
CH2N4 1H-Tetrazole 11 A' 925 735 -190 1.259
C2H2N4 sym-tetrazine 13 B2u 883 699 -184 1.264
N2H4 Hydrazine 6 A 780 619 -161 1.259
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 572 221 0.613
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 350 -859 3.454
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 379 -154 1.405
C6F6 hexafluorobenzene 8 B2g 243 186 -57 1.308
C6F6 hexafluorobenzene 20 E2u 175 135 -40 1.292
C4H6O2 2,3-Butanedione 16 Au 48 17 -31 2.863
C4H6O2 2,3-Butanedione 21 Bg 240 48 -192 4.955
C2N2 Cyanogen 4 Πg 503 760 257 0.662
C5H12 Propane, 2,2-dimethyl- 12 T1 203 315 112 0.645
C2H3NO3 Oxamic acid 3 A' 2600 3343 743 0.778
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 21 A" 162 114 -48 1.422
C3H6O Oxetane 23 B2 1228 934 -294 1.314
C3O2 Carbon suboxide 7 Πu 61 147 86 0.415
HCNO fulminic acid 5 Π 224 525 301 0.427
C5H8 1,4-Pentadiene 16 A 137 301 164 0.455
C5H8 1,4-Pentadiene 17 A 102 81 -21 1.259
C4N2 2-Butynedinitrile 6 Πg 504 909 405 0.554
C4N2 2-Butynedinitrile 8 Πu 472 687 215 0.687
LiOH lithium hydroxide 3 Π 257 408 151 0.629
SiF2+ Silicon difluoride cation 2 A1 350 273 -77 1.282
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 220 76 0.654
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.319
CCl2 dichloromethylene 3 B2 758 576 -181 1.315
FCO+ Carbonyl fluoride cation 3 Π 650 493 -157 1.318
CH3OO methylperoxy radical 12 A" 170 129 -41 1.318
CH3 Methyl radical 2 A2" 606 474 -132 1.278
CH2OH Hydroxymethyl radical 9 A 234 416 182 0.563
ClCO carbonyl monochloride 3 A' 335 218 -116 1.534
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 147 -117 1.792
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.655
C6H8 (Z)-hexa-1,3,5-triene 36 B2 243 350 107 0.694
OH- hydroxide anion 1 Σ 3738 2588 -1151 1.445
OH Hydroxyl radical 1 Σ 3738 3128 -609 1.195
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.661
NF2 Difluoroamino radical 2 A1 573 453 -120 1.266
C2Cl2 dichloroacetylene 4 Πg 333 488 155 0.683
HClO4 perchloric acid 12 A" 191 85 -106 2.236
HF Hydrogen fluoride 1 Σ 4138 3490 -648 1.186
NH3 Ammonia 2 A1 950 735 -215 1.293
H2SO4 Sulfuric acid 8 A 224 154 -70 1.450
H2SO4 Sulfuric acid 15 B 288 217 -70 1.324
H2O2 Hydrogen peroxide 4 A 371 60 -311 6.180
O2+ diatomic oxygen cation 1 Σg 1906 1408 -498 1.354
FOOF Perfluoroperoxide 1 A 1210 935 -275 1.294
FOOF Perfluoroperoxide 4 A 202 162 -40 1.248
FOOF Perfluoroperoxide 5 B 614 908 294 0.676
NF3 Nitrogen trifluoride 4 E 492 384 -108 1.282
BeF2 Beryllium fluoride 3 Πu 343 259 -83 1.321
BrF5 bromine pentafluoride 6 B2 281 200 -81 1.407
ClF3 Chlorine trifluoride 6 B2 442 342 -100 1.292
S2Cl2 Disulfur dichloride 5 B 461 368 -93 1.253
PCl5 Phosphorus pentachloride 2 A1' 370 248 -122 1.494
O3 Ozone 2 A1 705 550 -155 1.281
NO2 Nitrogen dioxide 3 B2 1618 1277 -341 1.267
S8 Octasulfur 3 B1 411 324 -87 1.267
N2O4 Dinitrogen tetroxide 9 B2u 265 180 -85 1.472
N2O3 Dinitrogen trioxide 9 A" 63 150 87 0.420
SF5 Sulfur pentafluoride 9 E 387 306 -81 1.267
NaK Sodium Potassium 1 Σ 124 92 -32 1.351
Li2O dilithium oxide 3 Πu 112 71 -41 1.570
C3 carbon trimer 3 Πu 63 157 93 0.405
CaOH Calcium monohydroxide 2 Σ 353 630 277 0.560
CaOH Calcium monohydroxide 3 Π 609 461 -148 1.322
BrNO Nitrosyl bromide 1 A' 1832 1464 -369 1.252
ND3 Ammonia-d3 2 A1 748 561 -187 1.333
NH2- amino anion 1 A1 3122 2528 -594 1.235
NH2- amino anion 3 B2 3190 2556 -634 1.248
BH3NH3 borane ammonia 4 A1 1178 3240 2063 0.363
BH3NH3 borane ammonia 5 A1 603 2392 1789 0.252
BH3NH3 borane ammonia 8 E 2406 3344 939 0.719
BH3NH3 borane ammonia 9 E 1611 2457 847 0.655
BH3NH3 borane ammonia 10 E 1186 1668 482 0.711
SF5Cl sulfur chloropentafluoride 5 B1 625 446 -179 1.400
SF5Cl sulfur chloropentafluoride 7 B2 505 298 -207 1.697
SF5Cl sulfur chloropentafluoride 11 E 397 232 -165 1.714
H3O+ hydronium cation 2 A1 954 460 -494 2.073
C2H4O4 Formic acid dimer 2 Ag 2949 2134 -815 1.382
C2H4O4 Formic acid dimer 13 Au 1050 94 -956 11.207
C2H4O4 Formic acid dimer 18 Bu 2939 2391 -548 1.229
C2H4O4 Formic acid dimer 24 Bu 268 407 139 0.659
ClONO2 Chlorine nitrate 7 A' 273 218 -56 1.256
FO2 Dioxygen monofluoride 1 A' 1487 1084 -403 1.372
ClOO chloroperoxy radical 1 A' 1443 1084 -359 1.331
H2OH2O water dimer 6 A' 311 539 228 0.577
H2OH2O water dimer 7 A' 143 288 145 0.496
H2OH2O water dimer 8 A' 103 197 94 0.523
H2OH2O water dimer 10 A" 523 857 334 0.610
H2OH2O water dimer 11 A" 108 221 113 0.489
Na2 Sodium diatomic 1 Σg 159 267 108 0.596
H2POH Phosphinous acid 9 A" 375 211 -164 1.780
Mg2 Magnesium diatomic 1 Σg 51 87 35 0.590
ClS2 Sulfur chloride 2 A' 450 352 -98 1.278
ZnCH3 Zinc monomethyl 6 E 315 634 319 0.497
ClONO chlorine nitrite 5 A' 270 213 -57 1.270
CH3BO Borane, methyloxo- 7 E 897 1467 570 0.611
HSO3 HOSO2 3 A 1296 1035 -261 1.253
ONONO Nitrosyl nitrite 6 B1 140 111 -29 1.258
ONONO Nitrosyl nitrite 9 B2 380 586 206 0.649