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 PBEPBE/3-21G*
Calculated values were scaled by 0.9535.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 383 125 0.675
CH3COOH Acetic acid 11 A' 657 517 -140 1.271
CH3COOH Acetic acid 18 A" 93 70 -23 1.337
CH3OH Methyl alcohol 12 A" 200 380 180 0.527
C2H6O2S Dimethyl sulfone 13 A2 326 249 -77 1.312
C2H4+ Ethylene cation 4 Au 84 -625 -709 -0.135
CHONH2 formamide 12 A" 289 456 168 0.633
HNCO Isocyanic acid 4 A' 777 572 -204 1.357
CCl2O Phosgene 5 B2 849 670 -179 1.267
CBr2F2 Methane, dibromodifluoro- 3 A1 140 305 165 0.458
CFCl3 Trichloromonofluoromethane 4 E 847 669 -178 1.265
CF2Cl2 difluorodichloromethane 6 B1 902 713 -189 1.265
C3F8 perfluoropropane 13 A2 276 191 -85 1.442
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 501 -131 1.261
CF2CCl2 difluorodichloroethylene 7 B1 1327 582 -745 2.279
CF2CCl2 difluorodichloroethylene 8 B1 989 308 -681 3.212
CF2CCl2 difluorodichloroethylene 11 B2 564 429 -135 1.314
CF2CCl2 difluorodichloroethylene 12 B2 323 170 -153 1.900
C3H6O 2-Propen-1-ol 22 A 377 287 -90 1.315
C3H6O 2-Propen-1-ol 24 A 188 99 -89 1.893
C2H2O2 Ethanedial 7 Au 127 187 60 0.678
CH3OCHO methyl formate 18 A" 130 30 -100 4.321
CH3CH2CHO Propanal 24 A" 135 101 -34 1.332
C4H9N Pyrrolidine 36 A" 65 39 -26 1.655
C4H8O2 1,4-Dioxane 19 Au 288 214 -74 1.348
C5H8 Cyclopentene 18 A' 254 121 -133 2.105
CH2N4 1H-Tetrazole 10 A' 969 765 -204 1.266
CH2N4 1H-Tetrazole 11 A' 925 697 -228 1.326
C2H4O3 trioxolane124 21 B 193 146 -47 1.325
C4H4N2 Pyridazine 13 A2 421 325 -96 1.296
C2H2N4 sym-tetrazine 5 Au 335 241 -94 1.390
C2H2N4 sym-tetrazine 13 B2u 883 666 -217 1.325
C2H2N4 sym-tetrazine 18 B3u 254 41 -213 6.139
N2H4 Hydrazine 6 A 780 569 -211 1.371
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 531 180 0.662
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 338 -871 3.580
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 368 -165 1.449
C6F6 hexafluorobenzene 8 B2g 243 177 -66 1.370
C6F6 hexafluorobenzene 20 E2u 175 128 -47 1.369
C4H6O2 2,3-Butanedione 16 Au 48 -44 -92 -1.103
C4H6O2 2,3-Butanedione 21 Bg 240 -27 -267 -9.030
C2N2 Cyanogen 4 Πg 503 752 249 0.669
Cl2CS Thiophosgene 5 B2 816 647 -169 1.262
C5H12 Propane, 2,2-dimethyl- 12 T1 203 319 116 0.636
C2H3NO3 Oxamic acid 3 A' 2600 3185 585 0.816
C2H3NO3 Oxamic acid 15 A' 328 240 -88 1.364
C2H3NO3 Oxamic acid 17 A" 815 642 -173 1.269
C2H3NO3 Oxamic acid 21 A" 162 113 -49 1.437
C3H6O Oxetane 7 A1 1018 802 -216 1.270
C3H6O Oxetane 23 B2 1228 911 -317 1.348
C3O2 Carbon suboxide 7 Πu 61 146 85 0.417
HCNO fulminic acid 5 Π 224 489 265 0.458
Zn(CH3)2 dimethyl zinc 11 E' 134 -117 -251 -1.148
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
C5H8 1,4-Pentadiene 17 A 102 76 -26 1.337
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 180 -47 1.264
CH3ONO Methyl nitrite 15 A" 186 126 -60 1.476
CH3NO nitrosomethane 7 A' 842 663 -179 1.270
C4N2 2-Butynedinitrile 6 Πg 504 902 398 0.559
C4N2 2-Butynedinitrile 8 Πu 472 682 210 0.692
LiOH lithium hydroxide 3 Π 257 376 120 0.682
NaOH sodium hydroxide 3 Π 300 122 -178 2.449
SiF2+ Silicon difluoride cation 2 A1 350 256 -94 1.366
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 327 -129 1.394
CCl2 dichloromethylene 3 B2 758 556 -202 1.362
FCO+ Carbonyl fluoride cation 3 Π 650 476 -174 1.367
C2H Ethynyl radical 3 Π 372 269 -102 1.379
CH3OO methylperoxy radical 12 A" 170 130 -40 1.305
CH3 Methyl radical 2 A2" 606 462 -144 1.312
CH2OH Hydroxymethyl radical 9 A 234 412 178 0.568
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 842 -294 1.349
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 149 -115 1.769
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 99 -259 3.620
ClNO Nitrosyl chloride 1 A' 1800 1426 -373 1.262
OH- hydroxide anion 1 Σ 3738 2538 -1201 1.473
HClO4 perchloric acid 8 A' 405 321 -84 1.263
HClO4 perchloric acid 12 A" 191 81 -110 2.351
ClFO3 Perchloryl fluoride 6 E 405 316 -89 1.282
HF Hydrogen fluoride 1 Σ 4138 3356 -782 1.233
NH3 Ammonia 2 A1 950 724 -226 1.312
H2SO4 Sulfuric acid 8 A 224 133 -91 1.683
H2SO4 Sulfuric acid 15 B 288 211 -77 1.365
HNO3 Nitric acid 7 A' 579 441 -138 1.312
SOCl2 thionyl chloride 4 A' 194 152 -42 1.275
SOCl2 thionyl chloride 5 A" 455 357 -98 1.274
H2O2 Hydrogen peroxide 4 A 371 6 -365 63.745
CuCl Copper monochloride 1 Σ 418 319 -99 1.311
O2+ diatomic oxygen cation 1 Σg 1906 1299 -607 1.467
F2O Difluorine monoxide 2 A1 461 351 -110 1.313
F2SO Thionyl Fluoride 4 A' 378 292 -86 1.295
FOOF Perfluoroperoxide 1 A 1210 901 -309 1.344
NF3 Nitrogen trifluoride 2 A1 647 479 -168 1.352
NF3 Nitrogen trifluoride 4 E 492 349 -143 1.409
SF4 Sulfur tetrafluoride 4 A1 228 177 -51 1.286
AsF5 Arsenic pentafluoride 7 E' 123 92 -31 1.334
BeF2 Beryllium fluoride 3 Πu 343 248 -95 1.384
BrF3 Bromine trifluoride 3 A1 242 185 -57 1.310
BrF3 Bromine trifluoride 6 B2 350 272 -78 1.287
HSO3F Fluorosulfonic acid 12 A 266 200 -66 1.332
FNO Nitrosyl fluoride 1 A' 1844 1398 -446 1.319
FNO3 Fluorine nitrate 7 A' 303 218 -85 1.388
FNO3 Fluorine nitrate 8 A" 709 557 -152 1.274
BrF5 bromine pentafluoride 3 A1 369 289 -80 1.275
BrF5 bromine pentafluoride 6 B2 281 173 -108 1.623
BrF5 bromine pentafluoride 8 E 415 321 -94 1.294
ClF3 Chlorine trifluoride 1 A1 752 595 -157 1.263
ClF3 Chlorine trifluoride 3 A1 328 197 -131 1.663
ClF3 Chlorine trifluoride 6 B2 442 283 -159 1.561
Cl2O Dichlorine monoxide 3 B2 686 525 -161 1.308
SO2Cl2 Sulfuryl chloride 3 A1 408 323 -85 1.263
SO2Cl2 Sulfuryl chloride 7 B1 388 300 -88 1.292
S2Cl2 Disulfur dichloride 2 A 466 354 -112 1.316
S2Cl2 Disulfur dichloride 5 B 461 339 -122 1.361
NCl3 nitrogen trichloride 3 E 642 473 -169 1.357
PCl5 Phosphorus pentachloride 2 A1' 370 243 -127 1.525
O3 Ozone 2 A1 705 518 -187 1.361
NO Nitric oxide 1 Σ 1904 1477 -427 1.289
NO2 Nitrogen dioxide 1 A1 1318 1026 -292 1.284
NO2 Nitrogen dioxide 3 B2 1618 1235 -383 1.311
S8 Octasulfur 3 B1 411 272 -139 1.509
S8 Octasulfur 10 E3 437 325 -112 1.347
N2O4 Dinitrogen tetroxide 5 B1u 1261 1000 -261 1.261
N2O4 Dinitrogen tetroxide 9 B2u 265 144 -121 1.836
N2O3 Dinitrogen trioxide 1 A' 1832 1433 -399 1.279
N2O3 Dinitrogen trioxide 9 A" 63 142 79 0.443
SF5 Sulfur pentafluoride 3 A1 554 431 -123 1.285
SF5 Sulfur pentafluoride 8 E 525 417 -108 1.260
SF5 Sulfur pentafluoride 9 E 387 280 -107 1.381
NaK Sodium Potassium 1 Σ 124 96 -28 1.292
Li2O dilithium oxide 3 Πu 112 50 -61 2.212
C3 carbon trimer 3 Πu 63 40 -24 1.591
CaOH Calcium monohydroxide 2 Σ 353 609 257 0.579
CaOH Calcium monohydroxide 3 Π 609 413 -196 1.473
BrNO Nitrosyl bromide 1 A' 1832 1383 -450 1.325
CuH Copper monohydride 1 Σ 1941 1247 -694 1.557
ND3 Ammonia-d3 2 A1 748 552 -196 1.356
NH2- amino anion 1 A1 3122 2451 -671 1.274
NH2- amino anion 3 B2 3190 2493 -698 1.280
SiH- silicon monohydride anion 1 Σ 2175 1717 -458 1.267
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1097 -426 1.388
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 330 -93 1.282
SF5Cl sulfur chloropentafluoride 5 B1 625 420 -205 1.486
SF5Cl sulfur chloropentafluoride 7 B2 505 276 -229 1.829
SF5Cl sulfur chloropentafluoride 11 E 397 215 -182 1.848
H3O+ hydronium cation 2 A1 954 408 -546 2.339
DF Hydrofluoric acid-d 1 Σ 2998 2432 -566 1.233
C2H4O4 Formic acid dimer 2 Ag 2949 1674 -1275 1.762
C2H4O4 Formic acid dimer 6 Ag 1214 826 -388 1.470
C2H4O4 Formic acid dimer 13 Au 1050 92 -958 11.442
C2H4O4 Formic acid dimer 18 Bu 2939 1864 -1075 1.577
C2H4O4 Formic acid dimer 24 Bu 268 485 217 0.552
ClONO2 Chlorine nitrate 7 A' 273 197 -77 1.390
ClONO2 Chlorine nitrate 8 A" 711 558 -153 1.274
Na2 Sodium diatomic 1 Σg 159 265 106 0.600
H2POH Phosphinous acid 9 A" 375 181 -195 2.078
Mg2 Magnesium diatomic 1 Σg 51 130 79 0.392
ClOF3 Chlorine trifluoride oxide 4 A' 482 367 -115 1.314
ClOF3 Chlorine trifluoride oxide 5 A' 319 219 -100 1.458
ClOF3 Chlorine trifluoride oxide 6 A' 224 161 -63 1.388
ClOF3 Chlorine trifluoride oxide 8 A" 499 387 -112 1.289
ClOF3 Chlorine trifluoride oxide 9 A" 412 290 -122 1.423
BrONO2 Bromine nitrate 8 A" 728 559 -169 1.302
ZnCH3 Zinc monomethyl 6 E 315 626 311 0.503
ClONO chlorine nitrite 1 A' 1715 1336 -379 1.284
ClONO chlorine nitrite 5 A' 270 182 -88 1.485
CH3BO Borane, methyloxo- 7 E 897 1409 512 0.637
BrONO Bromine nitrite 1 A' 1723 1363 -361 1.265
HSO3 HOSO2 3 A 1296 984 -312 1.317
ONONO Nitrosyl nitrite 6 B1 140 105 -35 1.332
ONONO Nitrosyl nitrite 7 B2 1697 1335 -362 1.271