National Institute of Standards and Technology
Computational Chemistry Comparison and Benchmark DataBase
Release 17bSeptember 2015
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
HNCO Isocyanic acid 4 A' 777 574 -203 1.354
CHONH2 formamide 12 A" 289 479 190 0.603
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
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
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
COBr2 Carbonic dibromide 4 B1 757 516 -241 1.466
COBr2 Carbonic dibromide 6 B2 512 330 -182 1.552
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1664 -1306 1.784
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1450 -1479 2.020
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1376 -349 1.253
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1162 -296 1.255
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1147 -294 1.256
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1047 -339 1.323
C5H8O Methyl cyclopropyl ketone 10 A' 1352 943 -409 1.434
C5H8O Methyl cyclopropyl ketone 11 A' 1201 850 -351 1.413
C5H8O Methyl cyclopropyl ketone 12 A' 1170 736 -434 1.590
C5H8O Methyl cyclopropyl ketone 13 A' 1096 371 -725 2.955
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3048 2020 0.337
C5H8O Methyl cyclopropyl ketone 31 A" 865 1435 570 0.603
C5H8O Methyl cyclopropyl ketone 32 A" 822 1187 365 0.693
C5H8O Methyl cyclopropyl ketone 33 A" 601 1051 450 0.572
C5H8O Methyl cyclopropyl ketone 34 A" 265 618 353 0.429
C4N2 2-Butynedinitrile 6 Πg 504 909 405 0.554
C4N2 2-Butynedinitrile 8 Πu 472 687 215 0.687
SiF2+ Silicon difluoride cation 2 A1 350 273 -77 1.282
LiOH lithium hydroxide 3 Π 257 408 151 0.629
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 -1150 1.445
OH Hydroxyl radical 1 Σ 3738 3128 -609 1.195
OH+ hydoxyl cation 1 Σ 3113 2565 -549 1.214
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
C2Cl2+ dichloroacetylene cation 4 Πg 318 508 190 0.625
HClO4 perchloric acid 12 A" 191 85 -106 2.236
BF3+ boron trifluoride cation 3 E' 1662 927 -735 1.793
BF3+ boron trifluoride cation 4 E' 411 110 -301 3.726
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
AsH3+ Arsine cation 2 A1 452 704 252 0.642
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
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
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' 311 535 224 0.581
H2OH2O water dimer 7 A' 143 286 143 0.501
H2OH2O water dimer 8 A' 103 202 99 0.509
H2OH2O water dimer 10 A" 523 855 332 0.612
H2OH2O water dimer 11 A" 108 224 116 0.483
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