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/STO-3G
Calculated values were scaled by 0.8924.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 168 55 0.675
CH3COOH Acetic acid 11 A' 657 458 -199 1.435
CH3COOH Acetic acid 18 A" 93 53 -40 1.766
CH3OH Methyl alcohol 12 A" 200 358 158 0.558
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 241 -92 1.383
C2H6O2S Dimethyl sulfone 6 A1 1013 733 -280 1.381
C2H6O2S Dimethyl sulfone 7 A1 703 517 -186 1.359
C2H6O2S Dimethyl sulfone 8 A1 496 257 -239 1.926
C2H6O2S Dimethyl sulfone 9 A1 294 197 -97 1.495
C2H6O2S Dimethyl sulfone 13 A2 326 179 -147 1.822
C2H6O2S Dimethyl sulfone 17 B1 1269 926 -343 1.371
C2H6O2S Dimethyl sulfone 19 B1 396 246 -150 1.607
C2H6O2S Dimethyl sulfone 20 B1 262 86 -176 3.032
C2H6O2S Dimethyl sulfone 26 B2 771 499 -272 1.546
C2H6O2S Dimethyl sulfone 27 B2 465 245 -220 1.898
HNCO Isocyanic acid 6 A" 656 462 -195 1.422
CHONH2 formamide 12 A" 289 -331 -620 -0.872
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 190 -86 1.450
CH3COCl Acetyl Chloride 15 A" 166 112 -54 1.477
CBr2F2 Methane, dibromodifluoro- 3 A1 140 295 155 0.474
CF3Cl Methane, chlorotrifluoro- 6 E 350 256 -94 1.366
CF4 Carbon tetrafluoride 2 E 435 316 -119 1.378
C3F8 perfluoropropane 7 A1 383 283 -100 1.351
C3F8 perfluoropropane 8 A1 318 227 -91 1.402
C3F8 perfluoropropane 9 A1 151 91 -60 1.655
C3F8 perfluoropropane 13 A2 276 146 -130 1.892
C3F8 perfluoropropane 19 B1 219 132 -87 1.664
C3F8 perfluoropropane 26 B2 337 244 -93 1.383
C3F8 perfluoropropane 27 B2 276 180 -96 1.530
CH3COOCH3 methyl acetate 26 A" 136 83 -53 1.632
CH3COOCH3 methyl acetate 27 A" 110 43 -67 2.577
C6H5NO2 Nitrobenzene 36 B2 265 158 -107 1.674
C6H4O2 parabenzoquinone 30 B3u 109 78 -31 1.393
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 86 -32 1.370
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 90 -33 1.374
C3H6O 2-Propen-1-ol 24 A 188 77 -111 2.444
CH3OCHO methyl formate 18 A" 130 82 -48 1.592
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 128 -65 1.502
C2F4 Tetrafluoroethylene 7 B2g 508 346 -162 1.469
C2F4 Tetrafluoroethylene 9 B2u 218 155 -63 1.409
CH3CH2CHO Propanal 24 A" 135 82 -53 1.651
C4H8O2 1,4-Dioxane 19 Au 288 198 -90 1.453
CO2 Carbon dioxide 3 Πu 667 435 -232 1.534
C5H8 Cyclopentene 18 A' 254 35 -219 7.347
C4H8 cyclobutane 6 A1 199 68 -131 2.942
C3H4N2 1H-Pyrazole 21 A" 516 367 -149 1.408
C2H3N3 1H-1,2,4-Triazole 18 A" 640 397 -243 1.611
CH2N4 1H-Tetrazole 15 A" 578 406 -172 1.422
C2H4O3 trioxolane124 21 B 193 86 -107 2.241
C2H2N4 sym-tetrazine 5 Au 335 233 -102 1.439
C2H2N4 sym-tetrazine 13 B2u 883 657 -226 1.345
C2H2N4 sym-tetrazine 18 B3u 254 189 -65 1.347
CF2O Carbonic difluoride 4 B1 774 556 -218 1.393
CF3CN Acetonitrile, trifluoro- 8 E 196 140 -56 1.398
NH2CN cyanamide 5 A' 408 585 177 0.697
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 116 -109 1.938
C4H6O2 2,3-Butanedione 16 Au 48 -8 -56 -5.659
C4H6O2 2,3-Butanedione 21 Bg 240 45 -195 5.382
C4H6O2 2,3-Butanedione 30 Bu 250 172 -78 1.456
C3O2 Carbon suboxide 7 Πu 61 115 54 0.532
HCNO fulminic acid 5 Π 224 -355 -579 -0.631
CH3COF Acetyl fluoride 15 A" 123 72 -51 1.702
C5H8 1,4-Pentadiene 16 A 137 266 129 0.515
C5H8 1,4-Pentadiene 17 A 102 67 -35 1.526
COBr2 Carbonic dibromide 4 B1 757 447 -310 1.692
COBr2 Carbonic dibromide 6 B2 512 331 -181 1.545
CH3NO3 Methyl nitrate 11 A' 578 424 -154 1.362
CH3NO3 Methyl nitrate 16 A" 758 483 -275 1.568
CH3SSCH3 Disulfide, dimethyl 13 A 117 73 -44 1.611
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 82 -56 1.675
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1637 -1333 1.814
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1445 -1484 2.027
C5H8O Methyl cyclopropyl ketone 10 A' 1352 934 -418 1.447
C5H8O Methyl cyclopropyl ketone 11 A' 1201 886 -315 1.356
C5H8O Methyl cyclopropyl ketone 12 A' 1170 685 -485 1.707
C5H8O Methyl cyclopropyl ketone 13 A' 1096 320 -776 3.422
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3090 2062 0.333
C5H8O Methyl cyclopropyl ketone 31 A" 865 1413 548 0.612
C5H8O Methyl cyclopropyl ketone 33 A" 601 990 389 0.607
C5H8O Methyl cyclopropyl ketone 34 A" 265 526 261 0.503
C5H8O Methyl cyclopropyl ketone 36 A" 61 30 -31 2.044
GaAs Gallium arsenide 1 Σ 215 388 173 0.554
CaO Calcium monoxide 1 Σ 732 505 -227 1.451
GeO2 Germanium dioxide 2 Σu 1062 777 -284 1.365
GeO2 Germanium dioxide 3 Πu 196 110 -86 1.783
LiOH lithium hydroxide 3 Π 257 661 405 0.388
SiF2+ Silicon difluoride cation 2 A1 350 249 -101 1.407
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 328 -128 1.390
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 120 -51 1.421
Si2H6 disilane 4 A1u 131 83 -48 1.569
FCO+ Carbonyl fluoride cation 3 Π 650 382 -268 1.703
C2H5 Ethyl radical 9 A' 528 380 -148 1.389
CH3OO methylperoxy radical 12 A" 170 106 -64 1.597
CF3+ Trifluoromethyl cation 2 A2" 809 545 -264 1.484
C4H9N Cyclobutylamine 21 A' 174 86 -88 2.017
SF6 Sulfur Hexafluoride 1 A1g 774 559 -215 1.385
CH2OH Hydroxymethyl radical 9 A 234 487 253 0.481
SF6 Sulfur Hexafluoride 6 T2u 347 199 -148 1.746
SF6 Sulfur Hexafluoride 5 T2g 525 284 -241 1.847
SF6 Sulfur Hexafluoride 4 T1u 616 343 -273 1.795
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 834 -302 1.362
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 140 -124 1.879
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 88 -270 4.084
SO2F2 Sulfuryl fluoride 1 A1 1269 817 -452 1.554
SO2F2 Sulfuryl fluoride 2 A1 848 599 -249 1.417
SO2F2 Sulfuryl fluoride 3 A1 544 249 -295 2.182
SO2F2 Sulfuryl fluoride 4 A1 385 182 -203 2.121
SO2F2 Sulfuryl fluoride 5 A2 388 183 -205 2.118
SO2F2 Sulfuryl fluoride 6 B1 885 636 -249 1.392
SO2F2 Sulfuryl fluoride 7 B1 539 235 -304 2.295
SO2F2 Sulfuryl fluoride 8 B2 1502 924 -578 1.626
SO2F2 Sulfuryl fluoride 9 B2 553 267 -286 2.071
OH- hydroxide anion 1 Σ 3738 2436 -1303 1.535
SO2 Sulfur dioxide 2 A1 518 363 -155 1.426
SO2 Sulfur dioxide 3 B2 1362 932 -430 1.462
SO3 Sulfur trioxide 1 A1' 1065 696 -369 1.530
SO3 Sulfur trioxide 2 A2" 498 151 -347 3.305
SO3 Sulfur trioxide 3 E' 1391 889 -502 1.565
SO3 Sulfur trioxide 4 E' 530 247 -283 2.148
C2Cl2+ dichloroacetylene cation 5 Πu 233 152 -81 1.534
HClO4 perchloric acid 2 A' 1307 875 -432 1.494
HClO4 perchloric acid 3 A' 1180 588 -592 2.005
HClO4 perchloric acid 4 A' 1038 526 -512 1.973
HClO4 perchloric acid 5 A' 711 390 -321 1.825
HClO4 perchloric acid 6 A' 569 172 -397 3.318
HClO4 perchloric acid 7 A' 548 162 -386 3.377
HClO4 perchloric acid 8 A' 405 131 -274 3.097
HClO4 perchloric acid 9 A" 1242 588 -654 2.111
HClO4 perchloric acid 10 A" 576 172 -404 3.344
HClO4 perchloric acid 11 A" 408 132 -276 3.094
HClO4 perchloric acid 12 A" 191 -71 -262 -2.675
ClFO3 Perchloryl fluoride 1 A1 1061 533 -528 1.992
ClFO3 Perchloryl fluoride 2 A1 715 418 -297 1.709
ClFO3 Perchloryl fluoride 3 A1 549 163 -386 3.373
ClFO3 Perchloryl fluoride 4 E 1315 598 -717 2.198
ClFO3 Perchloryl fluoride 5 E 589 173 -416 3.411
ClFO3 Perchloryl fluoride 6 E 405 128 -277 3.171
SiO2 silicon dioxide 3 Πu 273 98 -174 2.777
BF3+ boron trifluoride cation 3 E' 1662 624 -1037 2.662
BF3+ boron trifluoride cation 4 E' 411 -251 -662 -1.636
NaH sodium hydride 1 Σ 1172 1796 624 0.653
PF5 Phosphorus pentafluoride 1 A1' 816 604 -212 1.350
PF5 Phosphorus pentafluoride 4 A2" 575 375 -200 1.534
PF5 Phosphorus pentafluoride 6 E' 533 339 -194 1.573
PF5 Phosphorus pentafluoride 7 E' 174 77 -97 2.249
PF5 Phosphorus pentafluoride 8 E" 520 328 -192 1.586
NH3+ ammonia cation 2 A2" 903 653 -250 1.384
H2SO4 Sulfuric acid 3 A 1136 791 -345 1.436
H2SO4 Sulfuric acid 4 A 831 568 -263 1.463
H2SO4 Sulfuric acid 5 A 548 257 -291 2.130
H2SO4 Sulfuric acid 6 A 422 229 -192 1.838
H2SO4 Sulfuric acid 7 A 379 167 -212 2.269
H2SO4 Sulfuric acid 8 A 224 136 -88 1.642
H2SO4 Sulfuric acid 12 B 882 603 -278 1.461
H2SO4 Sulfuric acid 13 B 558 252 -306 2.212
H2SO4 Sulfuric acid 14 B 506 243 -263 2.085
H2SO4 Sulfuric acid 15 B 288 204 -83 1.407
NaF sodium fluoride 1 Σ 536 769 233 0.697
MgH2 magnesium dihydride 2 Σu 1572 2100 528 0.749
HNO3 Nitric acid 6 A' 647 460 -187 1.406
HNO3 Nitric acid 7 A' 579 376 -203 1.542
HNO3 Nitric acid 8 A" 762 486 -276 1.567
SOCl2 thionyl chloride 4 A' 194 119 -75 1.633
H2O2 Hydrogen peroxide 4 A 371 118 -253 3.146
HN3 hydrogen azide 5 A' 534 367 -167 1.455
HN3 hydrogen azide 6 A" 607 415 -192 1.463
F2SO Thionyl Fluoride 1 A' 1335 949 -386 1.406
F2SO Thionyl Fluoride 3 A' 530 339 -191 1.564
F2SO Thionyl Fluoride 4 A' 378 232 -146 1.627
F2SO Thionyl Fluoride 6 A" 393 260 -133 1.511
FOOF Perfluoroperoxide 2 A 630 917 287 0.687
FOOF Perfluoroperoxide 4 A 202 144 -58 1.400
FOOF Perfluoroperoxide 5 B 614 1103 489 0.557
GaF3 Gallium trifluoride 2 A2" 202 113 -89 1.795
GaF3 Gallium trifluoride 3 E' 745 377 -368 1.977
GaF3 Gallium trifluoride 4 E' 192 -290 -482 -0.662
SiF4 Silicon tetrafluoride 2 E 268 196 -72 1.370
SiF4 Silicon tetrafluoride 4 T2 389 279 -110 1.392
SeF6 Selenium hexafluoride 1 A1g 707 518 -189 1.365
SeF6 Selenium hexafluoride 4 T1u 437 273 -164 1.602
SeF6 Selenium hexafluoride 5 T2g 405 246 -159 1.646
SeF6 Selenium hexafluoride 6 T2u 264 170 -94 1.552
AlF3 Aluminum trifluoride 2 A2" 297 206 -91 1.443
AsF5 Arsenic pentafluoride 6 E' 372 261 -111 1.426
AsF5 Arsenic pentafluoride 7 E' 123 57 -66 2.164
AsF5 Arsenic pentafluoride 8 E" 386 282 -104 1.370
BrF3 Bromine trifluoride 4 B1 242 165 -77 1.469
HSO3F Fluorosulfonic acid 3 A 1243 904 -339 1.375
HSO3F Fluorosulfonic acid 4 A 1150 804 -346 1.431
HSO3F Fluorosulfonic acid 5 A 896 625 -271 1.433
HSO3F Fluorosulfonic acid 6 A 823 578 -245 1.425
HSO3F Fluorosulfonic acid 7 A 562 255 -307 2.203
HSO3F Fluorosulfonic acid 8 A 551 252 -299 2.185
HSO3F Fluorosulfonic acid 9 A 518 239 -279 2.165
HSO3F Fluorosulfonic acid 10 A 409 231 -178 1.767
HSO3F Fluorosulfonic acid 11 A 390 172 -218 2.270
HSO3F Fluorosulfonic acid 12 A 266 161 -105 1.650
FNO3 Fluorine nitrate 7 A' 303 215 -88 1.410
FNO3 Fluorine nitrate 8 A" 709 450 -259 1.576
ClF3 Chlorine trifluoride 4 B1 328 184 -144 1.785
ClF3 Chlorine trifluoride 6 B2 442 299 -143 1.479
SO2Cl2 Sulfuryl chloride 1 A1 1205 835 -370 1.443
SO2Cl2 Sulfuryl chloride 2 A1 577 386 -191 1.495
SO2Cl2 Sulfuryl chloride 3 A1 408 235 -173 1.736
SO2Cl2 Sulfuryl chloride 4 A1 218 105 -113 2.081
SO2Cl2 Sulfuryl chloride 5 A2 282 152 -130 1.851
SO2Cl2 Sulfuryl chloride 6 B1 586 396 -190 1.481
SO2Cl2 Sulfuryl chloride 7 B1 388 206 -182 1.881
SO2Cl2 Sulfuryl chloride 8 B2 1434 927 -507 1.546
SO2Cl2 Sulfuryl chloride 9 B2 362 204 -158 1.773
NH2OH hydroxylamine 9 A" 386 197 -189 1.957
ZnCN Zinc monocyanide 2 Σ 418 715 297 0.584
N2O Nitrous oxide 3 Π 596 382 -215 1.563
Cl3PO Phosphoryl chloride 3 A1 266 183 -83 1.452
Cl3PO Phosphoryl chloride 5 E 333 221 -112 1.510
Cl3PO Phosphoryl chloride 6 E 187 126 -61 1.485
PCl5 Phosphorus pentachloride 7 E' 100 56 -44 1.780
OClO Chlorine dioxide 1 A1 946 653 -292 1.448
OClO Chlorine dioxide 2 A1 448 218 -229 2.051
OClO Chlorine dioxide 3 B2 1110 609 -501 1.823
N2O4 Dinitrogen tetroxide 6 B1u 755 543 -212 1.391
N2O4 Dinitrogen tetroxide 7 B2g 657 442 -215 1.485
N2O4 Dinitrogen tetroxide 9 B2u 265 72 -193 3.678
N2O4 Dinitrogen tetroxide 11 B3g 480 355 -125 1.353
N2O4 Dinitrogen tetroxide 12 B3u 425 268 -157 1.586
N2O3 Dinitrogen trioxide 9 A" 63 118 55 0.536
NaK Sodium Potassium 1 Σ 124 241 117 0.514
Li2O dilithium oxide 3 Πu 112 183 72 0.609
C3 carbon trimer 3 Πu 63 154 91 0.412
C4 Carbon tetramer 4 Πg 323 211 -112 1.533
NaLi lithium sodium 1 Σ 257 367 110 0.699
ClNO2 Nitryl chloride 4 B1 652 452 -200 1.443
P2H4 H2PPH2 7 A 169 125 -44 1.347
GaCl3 Gallium trichloride 3 E' 464 326 -138 1.423
GaCl3 Gallium trichloride 4 E' 131 -40 -171 -3.249
H2S2 Disulfane 4 A 417 288 -130 1.450
F3PO Phosphoryl fluoride 1 A1 1417 1047 -370 1.354
F3PO Phosphoryl fluoride 2 A1 873 636 -237 1.372
F3PO Phosphoryl fluoride 3 A1 472 303 -169 1.558
F3PO Phosphoryl fluoride 5 E 482 261 -221 1.846
F3PO Phosphoryl fluoride 6 E 336 195 -141 1.721
CuF Copper monofluoride 1 Σ 623 935 313 0.666
KrF2 Krypton difluoride 3 Πu 235 146 -89 1.606
SF5Cl sulfur chloropentafluoride 3 A1 602 384 -218 1.566
SF5Cl sulfur chloropentafluoride 4 A1 402 276 -126 1.459
SF5Cl sulfur chloropentafluoride 5 B1 625 286 -339 2.183
SF5Cl sulfur chloropentafluoride 7 B2 505 192 -313 2.624
SF5Cl sulfur chloropentafluoride 9 E 579 330 -249 1.754
SF5Cl sulfur chloropentafluoride 10 E 441 252 -189 1.752
SF5Cl sulfur chloropentafluoride 11 E 397 154 -243 2.582
GaF Gallium monofluoride 1 Σ 622 1055 433 0.590
ClONO2 Chlorine nitrate 7 A' 273 194 -80 1.412
ClONO2 Chlorine nitrate 8 A" 711 460 -251 1.545
ClONO2 Chlorine nitrate 9 A" 124 89 -34 1.385
ClOO chloroperoxy radical 3 A' 201 319 118 0.631
AlH4- Aluminum tetrahydride anion 3 T2 1628 2051 424 0.794
OBrO OBrO 2 A1 312 204 -109 1.534
OBrO OBrO 3 B2 849 570 -278 1.488
H2OH2O water dimer 6 A' 311 564 253 0.551
H2OH2O water dimer 7 A' 143 356 213 0.402
H2OH2O water dimer 8 A' 103 301 198 0.342
H2OH2O water dimer 10 A" 523 841 318 0.622
H2OH2O water dimer 11 A" 108 341 233 0.317
Na2 Sodium diatomic 1 Σg 159 426 267 0.373
F3- trifluoride anion 2 Σu 550 831 281 0.662
H2POH Phosphinous acid 9 A" 375 139 -236 2.693
H3+ hydrogen trimer cation 2 E' 2521 1776 -746 1.420
Mg2 Magnesium diatomic 1 Σg 51 266 215 0.192
Al2 Aluminum diatomic 1 Σg 286 429 143 0.666
BrONO2 Bromine nitrate 8 A" 728 461 -267 1.579
ClONO chlorine nitrite 4 A' 406 599 193 0.678
CH3BO Borane, methyloxo- 7 E 897 1486 589 0.603
HSO3 HOSO2 3 A 1296 896 -400 1.446
HSO3 HOSO2 4 A 1097 625 -472 1.755
HSO3 HOSO2 5 A 759 515 -244 1.474
HSO3 HOSO2 6 A 538 372 -166 1.445
ZnCH2 Zinc methylene 3 A1 514 765 251 0.672
ZnCH2 Zinc methylene 4 B1 525 993 468 0.529
ZnCH2 Zinc methylene 6 B2 544 313 -231 1.739
ONONO Nitrosyl nitrite 9 B2 380 569 189 0.668