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 B1B95/STO-3G
Calculated values were scaled by 0.883.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.687
CH3COOH Acetic acid 11 A' 657 458 -199 1.436
CH3COOH Acetic acid 18 A" 93 58 -35 1.603
CH3OH Methyl alcohol 12 A" 200 362 162 0.552
C2H6O2S Dimethyl sulfone 8 A1 496 265 -231 1.874
C2H6O2S Dimethyl sulfone 9 A1 294 202 -92 1.458
C2H6O2S Dimethyl sulfone 13 A2 326 182 -144 1.792
C2H6O2S Dimethyl sulfone 19 B1 396 251 -145 1.575
C2H6O2S Dimethyl sulfone 20 B1 262 104 -158 2.523
C2H6O2S Dimethyl sulfone 26 B2 771 514 -257 1.501
C2H6O2S Dimethyl sulfone 27 B2 465 254 -211 1.833
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 244 -89 1.367
CHONH2 formamide 12 A" 289 -305 -593 -0.948
HNCO Isocyanic acid 6 A" 656 466 -190 1.408
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.445
CH3COCl Acetyl Chloride 15 A" 166 113 -53 1.468
CH3NO2 Methane, nitro- 11 A" 1583 3109 1526 0.509
CF4 Carbon tetrafluoride 2 E 435 318 -117 1.369
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.469
C3F8 perfluoropropane 27 B2 276 182 -94 1.515
C3F8 perfluoropropane 26 B2 337 248 -89 1.360
C3F8 perfluoropropane 19 B1 219 130 -89 1.680
C3F8 perfluoropropane 13 A2 276 148 -128 1.871
C3F8 perfluoropropane 9 A1 151 88 -63 1.718
C3F8 perfluoropropane 8 A1 318 228 -90 1.393
CHClCCl2 Trichloroethylene 9 A' 178 128 -50 1.386
C6H5NO2 Nitrobenzene 36 B2 265 165 -100 1.605
C6H4O2 parabenzoquinone 30 B3u 109 76 -33 1.433
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 63 -55 1.865
C3H6O 2-Propen-1-ol 24 A 188 78 -110 2.410
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 129 -64 1.497
C2F4 Tetrafluoroethylene 7 B2g 508 366 -142 1.390
C2F4 Tetrafluoroethylene 9 B2u 218 154 -64 1.411
CH3CH2CHO Propanal 24 A" 135 82 -53 1.654
C4H8O2 1,4-Dioxane 19 Au 288 201 -87 1.435
CO2 Carbon dioxide 3 Πu 667 440 -227 1.514
C5H8 Cyclopentene 18 A' 254 60 -194 4.244
CHClCHCl Ethene, 1,2-dichloro-, (Z)- 5 A1 173 125 -48 1.382
C4H8 cyclobutane 6 A1 199 100 -99 1.990
C2H3N3 1H-1,2,4-Triazole 18 A" 640 429 -211 1.490
C2H4O3 trioxolane124 21 B 193 94 -99 2.055
C2H2N4 sym-tetrazine 5 Au 335 231 -104 1.450
C2H2N4 sym-tetrazine 18 B3u 254 186 -68 1.363
CF2O Carbonic difluoride 4 B1 774 563 -211 1.376
CF3CN Acetonitrile, trifluoro- 8 E 196 142 -54 1.383
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 123 -102 1.830
C4H6O2 2,3-Butanedione 30 Bu 250 176 -74 1.418
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.373
C3O2 Carbon suboxide 7 Πu 61 116 55 0.527
HCNO fulminic acid 5 Π 224 -289 -514 -0.774
CH3COF Acetyl fluoride 15 A" 123 74 -49 1.664
C5H8 1,4-Pentadiene 16 A 137 262 125 0.522
C5H8 1,4-Pentadiene 17 A 102 69 -33 1.476
COBr2 Carbonic dibromide 4 B1 757 450 -307 1.683
COBr2 Carbonic dibromide 6 B2 512 339 -173 1.512
CH3NO3 Methyl nitrate 16 A" 758 498 -260 1.521
C2F2 difluoroacetylene 4 Πg 270 100 -170 2.696
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 86 -52 1.600
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1666 -1304 1.783
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1442 -1487 2.032
C5H8O Methyl cyclopropyl ketone 10 A' 1352 941 -411 1.436
C5H8O Methyl cyclopropyl ketone 12 A' 1170 695 -475 1.684
C5H8O Methyl cyclopropyl ketone 13 A' 1096 319 -777 3.438
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3096 2068 0.332
C5H8O Methyl cyclopropyl ketone 31 A" 865 1399 534 0.618
C5H8O Methyl cyclopropyl ketone 33 A" 601 990 389 0.607
C5H8O Methyl cyclopropyl ketone 34 A" 265 530 265 0.500
C5H8O Methyl cyclopropyl ketone 36 A" 61 26 -35 2.344
GeO2 Germanium dioxide 3 Πu 196 115 -80 1.700
LiOH lithium hydroxide 3 Π 257 655 398 0.392
GaAs Gallium arsenide 1 Σ 215 402 187 0.535
SiF2+ Silicon difluoride cation 2 A1 350 251 -99 1.394
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 329 -127 1.387
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.463
FCO+ Carbonyl fluoride cation 3 Π 650 387 -263 1.679
CF3+ Trifluoromethyl cation 2 A2" 809 554 -255 1.461
C2H Ethynyl radical 3 Π 372 534 163 0.695
C4H9N Cyclobutylamine 21 A' 174 105 -69 1.656
SF6 Sulfur Hexafluoride 1 A1g 774 565 -208 1.368
SF6 Sulfur Hexafluoride 4 T1u 616 349 -267 1.765
SF6 Sulfur Hexafluoride 5 T2g 525 290 -235 1.813
SF6 Sulfur Hexafluoride 6 T2u 347 202 -145 1.715
CH2OH Hydroxymethyl radical 9 A 234 494 260 0.473
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 833 -303 1.363
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 137 -127 1.923
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 87 -271 4.126
SO2F2 Sulfuryl fluoride 1 A1 1269 835 -434 1.521
SO2F2 Sulfuryl fluoride 2 A1 848 610 -238 1.390
SO2F2 Sulfuryl fluoride 3 A1 544 260 -284 2.089
SO2F2 Sulfuryl fluoride 4 A1 385 189 -196 2.034
SO2F2 Sulfuryl fluoride 5 A2 388 190 -198 2.045
SO2F2 Sulfuryl fluoride 6 B1 885 650 -235 1.362
SO2F2 Sulfuryl fluoride 7 B1 539 245 -294 2.199
SO2F2 Sulfuryl fluoride 8 B2 1502 950 -552 1.580
SO2F2 Sulfuryl fluoride 9 B2 553 276 -277 2.006
SO2 Sulfur dioxide 2 A1 518 366 -152 1.415
SO2 Sulfur dioxide 3 B2 1362 952 -410 1.430
SO3 Sulfur trioxide 1 A1' 1065 712 -353 1.497
SO3 Sulfur trioxide 2 A2" 498 163 -335 3.051
SO3 Sulfur trioxide 3 E' 1391 918 -473 1.516
SO3 Sulfur trioxide 4 E' 530 252 -278 2.102
C2Cl2+ dichloroacetylene cation 5 Πu 233 158 -75 1.477
HClO4 perchloric acid 2 A' 1307 910 -397 1.436
HClO4 perchloric acid 3 A' 1180 593 -587 1.990
HClO4 perchloric acid 4 A' 1038 523 -515 1.985
HClO4 perchloric acid 5 A' 711 403 -308 1.764
HClO4 perchloric acid 6 A' 569 175 -394 3.246
HClO4 perchloric acid 7 A' 548 166 -382 3.297
HClO4 perchloric acid 8 A' 405 137 -268 2.955
HClO4 perchloric acid 9 A" 1242 593 -649 2.094
HClO4 perchloric acid 10 A" 576 178 -398 3.241
HClO4 perchloric acid 11 A" 408 136 -272 2.990
HClO4 perchloric acid 12 A" 191 -75 -266 -2.557
ClFO3 Perchloryl fluoride 1 A1 1061 539 -522 1.968
ClFO3 Perchloryl fluoride 2 A1 715 416 -299 1.720
ClFO3 Perchloryl fluoride 3 A1 549 171 -378 3.211
ClFO3 Perchloryl fluoride 4 E 1315 615 -700 2.140
ClFO3 Perchloryl fluoride 5 E 589 178 -411 3.310
ClFO3 Perchloryl fluoride 6 E 405 132 -273 3.063
SiO2 silicon dioxide 3 Πu 273 108 -164 2.515
BF3+ boron trifluoride cation 3 E' 1662 586 -1075 2.833
BF3+ boron trifluoride cation 4 E' 411 -334 -745 -1.230
NaH sodium hydride 1 Σ 1172 1787 615 0.656
PF5 Phosphorus pentafluoride 4 A2" 575 377 -198 1.524
PF5 Phosphorus pentafluoride 6 E' 533 342 -191 1.558
PF5 Phosphorus pentafluoride 7 E' 174 81 -93 2.136
PF5 Phosphorus pentafluoride 8 E" 520 330 -190 1.578
H2SO4 Sulfuric acid 3 A 1136 809 -327 1.405
H2SO4 Sulfuric acid 4 A 831 575 -256 1.445
H2SO4 Sulfuric acid 5 A 548 265 -283 2.067
H2SO4 Sulfuric acid 6 A 422 236 -186 1.790
H2SO4 Sulfuric acid 7 A 379 171 -207 2.212
H2SO4 Sulfuric acid 8 A 224 140 -84 1.605
H2SO4 Sulfuric acid 12 B 882 615 -267 1.434
H2SO4 Sulfuric acid 13 B 558 261 -297 2.136
H2SO4 Sulfuric acid 14 B 506 247 -259 2.049
H2SO4 Sulfuric acid 15 B 288 208 -80 1.382
HNO3 Nitric acid 6 A' 647 469 -178 1.381
HNO3 Nitric acid 7 A' 579 375 -204 1.544
HNO3 Nitric acid 8 A" 762 501 -261 1.520
H2O2 Hydrogen peroxide 4 A 371 121 -250 3.060
FOOF Perfluoroperoxide 2 A 630 944 314 0.667
FOOF Perfluoroperoxide 4 A 202 148 -54 1.364
FOOF Perfluoroperoxide 5 B 614 1119 505 0.549
SiF4 Silicon tetrafluoride 2 E 268 195 -73 1.373
SiF4 Silicon tetrafluoride 4 T2 389 279 -110 1.393
HSO3F Fluorosulfonic acid 4 A 1150 819 -331 1.404
HSO3F Fluorosulfonic acid 5 A 896 634 -262 1.414
HSO3F Fluorosulfonic acid 6 A 823 585 -238 1.406
HSO3F Fluorosulfonic acid 7 A 562 261 -301 2.154
HSO3F Fluorosulfonic acid 8 A 551 259 -292 2.129
HSO3F Fluorosulfonic acid 9 A 518 247 -271 2.097
HSO3F Fluorosulfonic acid 10 A 409 235 -174 1.744
HSO3F Fluorosulfonic acid 11 A 390 177 -213 2.207
HSO3F Fluorosulfonic acid 12 A 266 161 -105 1.652
FNO3 Fluorine nitrate 8 A" 709 465 -244 1.524
ClF3 Chlorine trifluoride 4 B1 328 184 -144 1.786
ClF3 Chlorine trifluoride 6 B2 442 303 -139 1.458
SO2Cl2 Sulfuryl chloride 1 A1 1205 848 -357 1.421
SO2Cl2 Sulfuryl chloride 2 A1 577 391 -186 1.474
SO2Cl2 Sulfuryl chloride 3 A1 408 240 -168 1.701
SO2Cl2 Sulfuryl chloride 4 A1 218 110 -108 1.984
SO2Cl2 Sulfuryl chloride 5 A2 282 155 -127 1.815
SO2Cl2 Sulfuryl chloride 6 B1 586 401 -185 1.460
SO2Cl2 Sulfuryl chloride 7 B1 388 213 -175 1.820
SO2Cl2 Sulfuryl chloride 8 B2 1434 952 -482 1.507
SO2Cl2 Sulfuryl chloride 9 B2 362 211 -151 1.718
NH2OH hydroxylamine 9 A" 386 206 -180 1.875
AsF5 Arsenic pentafluoride 8 E" 386 283 -103 1.364
AsF5 Arsenic pentafluoride 7 E' 123 56 -67 2.212
AsF5 Arsenic pentafluoride 6 E' 372 264 -108 1.407
F2SO Thionyl Fluoride 6 A" 393 264 -128 1.484
F2SO Thionyl Fluoride 4 A' 378 241 -137 1.569
F2SO Thionyl Fluoride 3 A' 530 346 -184 1.533
F2SO Thionyl Fluoride 1 A' 1335 967 -368 1.381
HN3 hydrogen azide 6 A" 607 425 -182 1.429
HN3 hydrogen azide 5 A' 534 376 -159 1.422
MgH2 magnesium dihydride 2 Σu 1572 2091 519 0.752
NH3+ ammonia cation 2 A2" 903 644 -259 1.403
SeF6 Selenium hexafluoride 6 T2u 264 173 -91 1.529
SeF6 Selenium hexafluoride 5 T2g 405 252 -153 1.609
SeF6 Selenium hexafluoride 4 T1u 437 278 -159 1.570
SF4 Sulfur tetrafluoride 9 B2 475 337 -138 1.409
SF4 Sulfur tetrafluoride 4 A1 228 87 -141 2.613
SF4 Sulfur tetrafluoride 3 A1 532 350 -182 1.521
GaF3 Gallium trifluoride 4 E' 192 -337 -529 -0.570
GaF3 Gallium trifluoride 3 E' 745 287 -458 2.600
GaF3 Gallium trifluoride 2 A2" 202 117 -85 1.721
SOCl2 thionyl chloride 4 A' 194 121 -73 1.606
BrF3 Bromine trifluoride 4 B1 242 166 -76 1.458
AlF3 Aluminum trifluoride 2 A2" 297 209 -88 1.418
N2O Nitrous oxide 3 Π 596 394 -202 1.513
Cl3PO Phosphoryl chloride 3 A1 266 187 -79 1.420
Cl3PO Phosphoryl chloride 5 E 333 225 -108 1.479
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.458
PCl5 Phosphorus pentachloride 7 E' 100 60 -40 1.665
OClO Chlorine dioxide 1 A1 946 660 -286 1.433
OClO Chlorine dioxide 2 A1 448 221 -227 2.026
OClO Chlorine dioxide 3 B2 1110 630 -480 1.762
N2O3 Dinitrogen trioxide 9 A" 63 124 61 0.508
ClNO2 Nitryl chloride 4 B1 652 464 -188 1.405
F3PO Phosphoryl fluoride 3 A1 472 305 -167 1.546
F3PO Phosphoryl fluoride 5 E 482 265 -217 1.817
F3PO Phosphoryl fluoride 6 E 336 197 -139 1.704
NaK Sodium Potassium 1 Σ 124 243 119 0.511
P2H4 H2PPH2 7 A 169 109 -60 1.550
C3 carbon trimer 3 Πu 63 152 88 0.418
KrF2 Krypton difluoride 3 Πu 235 145 -90 1.616
Li2O dilithium oxide 3 Πu 112 174 62 0.643
N2O4 Dinitrogen tetroxide 12 B3u 425 279 -146 1.522
N2O4 Dinitrogen tetroxide 9 B2u 265 76 -189 3.504
N2O4 Dinitrogen tetroxide 7 B2g 657 460 -197 1.427
N2O4 Dinitrogen tetroxide 6 B1u 755 549 -206 1.375
SF5Cl sulfur chloropentafluoride 7 B2 505 198 -307 2.548
SF5Cl sulfur chloropentafluoride 9 E 579 338 -241 1.711
SF5Cl sulfur chloropentafluoride 10 E 441 259 -182 1.703
SF5Cl sulfur chloropentafluoride 11 E 397 159 -238 2.502
GaCl3 Gallium trichloride 4 E' 131 41 -90 3.195
Na2 Sodium diatomic 1 Σg 159 427 268 0.372
CaF Calcium monofluoride 1 Σ 581 424 -157 1.369
GaF Gallium monofluoride 1 Σ 622 1039 416 0.599
ClONO2 Chlorine nitrate 7 A' 273 191 -82 1.431
ClONO2 Chlorine nitrate 8 A" 711 479 -232 1.485
F3- trifluoride anion 2 Σu 550 803 253 0.685
FO2 Dioxygen monofluoride 2 A' 579 996 417 0.581
ONONO Nitrosyl nitrite 9 B2 380 580 200 0.655
ClOO chloroperoxy radical 3 A' 201 320 119 0.629
SF5Cl sulfur chloropentafluoride 3 A1 602 395 -207 1.524
SF5Cl sulfur chloropentafluoride 4 A1 402 285 -117 1.411
SF5Cl sulfur chloropentafluoride 5 B1 625 293 -332 2.131
Mg2 Magnesium diatomic 1 Σg 51 261 210 0.196
Al2 Aluminum diatomic 1 Σg 286 433 147 0.660
H2OH2O water dimer 6 A' 311 546 235 0.570
H2OH2O water dimer 7 A' 143 339 196 0.422
H2OH2O water dimer 8 A' 103 289 186 0.356
H2OH2O water dimer 10 A" 523 817 294 0.640
BrONO2 Bromine nitrate 8 A" 728 481 -247 1.514
H2OH2O water dimer 11 A" 108 337 229 0.320
ClONO chlorine nitrite 4 A' 406 605 199 0.671
CH3BO Borane, methyloxo- 7 E 897 1471 574 0.610
HSO3 HOSO2 3 A 1296 904 -392 1.434
HSO3 HOSO2 4 A 1097 648 -449 1.693
HSO3 HOSO2 5 A 759 516 -244 1.472
ZnCH2 Zinc methylene 3 A1 514 757 243 0.678
ZnCH2 Zinc methylene 6 B2 544 357 -187 1.524
H2POH Phosphinous acid 9 A" 375 157 -218 2.386
OBrO OBrO 2 A1 312 209 -104 1.496
OBrO OBrO 3 B2 849 603 -246 1.408