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 HF/STO-3G
Calculated values were scaled by 0.8165.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 324 124 0.618
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 430 -242 1.561
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 202 -106 1.528
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 183 -150 1.816
C2H6O2S Dimethyl sulfone 7 A1 703 349 -354 2.014
C2H6O2S Dimethyl sulfone 8 A1 496 251 -245 1.974
C2H6O2S Dimethyl sulfone 9 A1 294 117 -177 2.507
C2H6O2S Dimethyl sulfone 13 A2 326 157 -169 2.075
C2H6O2S Dimethyl sulfone 18 B1 986 419 -567 2.356
C2H6O2S Dimethyl sulfone 19 B1 396 191 -205 2.074
C2H6O2S Dimethyl sulfone 20 B1 262 116 -146 2.266
C2H6O2S Dimethyl sulfone 27 B2 465 164 -301 2.839
C2H4+ Ethylene cation 4 Au 84 350 266 0.240
CHONH2 formamide 12 A" 289 -442 -731 -0.653
CBr2F2 Methane, dibromodifluoro- 3 A1 140 312 172 0.449
C3F8 perfluoropropane 9 A1 151 95 -56 1.595
C3F8 perfluoropropane 13 A2 276 159 -117 1.736
C3F8 perfluoropropane 19 B1 219 139 -80 1.574
CH3COCH2CH3 2-Butanone 33 A" 87 49 -38 1.762
CF2CCl2 difluorodichloroethylene 7 B1 1327 532 -795 2.495
CF2CCl2 difluorodichloroethylene 8 B1 989 286 -703 3.461
CF2CCl2 difluorodichloroethylene 12 B2 323 137 -186 2.365
C6H4O2 parabenzoquinone 30 B3u 109 70 -38 1.546
C3H6O 2-Propen-1-ol 24 A 188 73 -115 2.570
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 128 -65 1.506
CH3CH2CHO Propanal 24 A" 135 90 -45 1.502
C4H8O2 1,4-Dioxane 19 Au 288 192 -96 1.498
C5H8 Cyclopentene 18 A' 254 41 -213 6.140
C4H8 cyclobutane 6 A1 199 49 -150 4.049
C2H3N3 1H-1,2,4-Triazole 18 A" 640 398 -242 1.610
C2H4O3 trioxolane124 21 B 193 109 -84 1.770
C2H2N4 sym-tetrazine 13 B2u 883 497 -386 1.778
N2H4 Hydrazine 7 A 377 249 -128 1.515
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 318 -891 3.803
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 344 -189 1.548
C6F6 hexafluorobenzene 8 B2g 243 165 -78 1.475
C6F6 hexafluorobenzene 20 E2u 175 118 -57 1.488
NH2CN cyanamide 5 A' 408 692 284 0.589
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 122 -103 1.849
C4H6O2 2,3-Butanedione 21 Bg 240 92 -148 2.607
C3O2 Carbon suboxide 7 Πu 61 123 62 0.496
HCNO fulminic acid 3 Σ 1254 841 -414 1.492
HCNO fulminic acid 5 Π 224 377 153 0.594
C5H8 1,4-Pentadiene 16 A 137 264 127 0.519
C5H8 1,4-Pentadiene 17 A 102 63 -39 1.607
CH3NO3 Methyl nitrate 16 A" 758 504 -254 1.503
CH3SSCH3 Disulfide, dimethyl 13 A 117 72 -45 1.631
CO+ carbon monoxide cation 1 Σ 2214 1407 -807 1.573
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 88 -50 1.567
C5H8O Methyl cyclopropyl ketone 36 A" 61 32 -29 1.914
CaO Calcium monoxide 1 Σ 732 469 -263 1.562
GeO2 Germanium dioxide 2 Σu 1062 658 -403 1.613
GeO2 Germanium dioxide 3 Πu 196 14 -182 13.978
LiOH lithium hydroxide 3 Π 257 659 403 0.389
CuO Copper Monoxide 1 Σ 640 272 -369 2.357
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 93 -78 1.843
FCO Carbonyl fluoride 1 A' 1862 1206 -656 1.544
FCO+ Carbonyl fluoride cation 3 Π 650 404 -246 1.611
CN Cyano radical 1 Σ 2069 1276 -793 1.621
C4H9N Cyclobutylamine 21 A' 174 86 -88 2.031
SF6 Sulfur Hexafluoride 4 T1u 616 395 -220 1.556
SF6 Sulfur Hexafluoride 5 T2g 525 328 -197 1.602
SF6 Sulfur Hexafluoride 6 T2u 347 229 -118 1.518
CH2OH Hydroxymethyl radical 8 A 482 718 236 0.671
CH2OH Hydroxymethyl radical 9 A 234 350 116 0.668
HCO Formyl radical 1 A' 2434 2867 432 0.849
HCO Formyl radical 2 A' 1868 1122 -746 1.665
ClCO carbonyl monochloride 1 A' 1885 1048 -837 1.799
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 110 -154 2.406
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 71 -287 5.052
SO2F2 Sulfuryl fluoride 1 A1 1269 793 -476 1.599
SO2F2 Sulfuryl fluoride 2 A1 848 342 -506 2.483
SO2F2 Sulfuryl fluoride 3 A1 544 282 -262 1.932
SO2F2 Sulfuryl fluoride 4 A1 385 132 -253 2.915
SO2F2 Sulfuryl fluoride 5 A2 388 179 -209 2.163
SO2F2 Sulfuryl fluoride 7 B1 539 175 -364 3.073
SO2F2 Sulfuryl fluoride 8 B2 1502 395 -1107 3.805
SO2F2 Sulfuryl fluoride 9 B2 553 209 -344 2.652
C3H3 Propargyl radical 6 B1 687 456 -231 1.506
CH3CO Acetyl radical 4 A' 1420 3054 1634 0.465
OH- hydroxide anion 1 Σ 3738 2603 -1136 1.436
SO3 Sulfur trioxide 1 A1' 1065 659 -406 1.617
SO3 Sulfur trioxide 2 A2" 498 101 -397 4.916
SO3 Sulfur trioxide 3 E' 1391 655 -736 2.124
SO3 Sulfur trioxide 4 E' 530 164 -366 3.241
HClO4 perchloric acid 3 A' 1180 778 -402 1.516
HClO4 perchloric acid 4 A' 1038 176 -862 5.899
HClO4 perchloric acid 5 A' 711 129 -582 5.529
HClO4 perchloric acid 6 A' 569 80 -489 7.129
HClO4 perchloric acid 7 A' 548 53 -495 10.372
HClO4 perchloric acid 8 A' 405 27 -378 14.856
HClO4 perchloric acid 9 A" 1242 164 -1078 7.565
HClO4 perchloric acid 10 A" 576 112 -464 5.136
HClO4 perchloric acid 11 A" 408 15 -393 27.104
HClO4 perchloric acid 12 A" 191 -186 -377 -1.026
ClFO3 Perchloryl fluoride 2 A1 715 119 -596 5.995
ClFO3 Perchloryl fluoride 3 A1 549 47 -502 11.734
ClFO3 Perchloryl fluoride 4 E 1315 133 -1182 9.923
ClFO3 Perchloryl fluoride 5 E 589 67 -522 8.793
ClFO3 Perchloryl fluoride 6 E 405 19 -386 20.908
SiO2 silicon dioxide 2 Σu 1416 900 -516 1.573
SiO2 silicon dioxide 3 Πu 273 73 -199 3.720
NaH sodium hydride 1 Σ 1172 1776 604 0.660
PF5 Phosphorus pentafluoride 7 E' 174 115 -59 1.516
H2SO4 Sulfuric acid 3 A 1136 771 -365 1.473
H2SO4 Sulfuric acid 4 A 831 374 -457 2.220
H2SO4 Sulfuric acid 5 A 548 348 -200 1.577
H2SO4 Sulfuric acid 6 A 422 273 -149 1.546
H2SO4 Sulfuric acid 7 A 379 163 -215 2.320
H2SO4 Sulfuric acid 8 A 224 116 -108 1.939
H2SO4 Sulfuric acid 12 B 882 421 -460 2.093
H2SO4 Sulfuric acid 13 B 558 344 -214 1.624
H2SO4 Sulfuric acid 14 B 506 197 -309 2.568
H2SO4 Sulfuric acid 15 B 288 163 -125 1.767
MgH2 magnesium dihydride 2 Σu 1572 2084 512 0.754
HNO3 Nitric acid 8 A" 762 502 -260 1.519
SOCl2 thionyl chloride 1 A' 1251 759 -492 1.647
H2O2 Hydrogen peroxide 4 A 371 151 -220 2.455
CuCl Copper monochloride 1 Σ 418 640 222 0.653
F2 Fluorine diatomic 1 Σg 917 1369 452 0.670
HN3 hydrogen azide 5 A' 534 354 -180 1.508
HN3 hydrogen azide 6 A" 607 409 -198 1.483
F2O Difluorine monoxide 3 B2 831 1290 459 0.644
F2SO Thionyl Fluoride 1 A' 1335 801 -534 1.667
F2SO Thionyl Fluoride 2 A' 808 505 -304 1.602
F2SO Thionyl Fluoride 3 A' 530 316 -214 1.676
F2SO Thionyl Fluoride 6 A" 393 227 -166 1.729
FOOF Perfluoroperoxide 2 A 630 1113 483 0.566
FOOF Perfluoroperoxide 4 A 202 121 -81 1.664
FOOF Perfluoroperoxide 5 B 614 1255 641 0.489
GaF3 Gallium trifluoride 3 E' 745 434 -311 1.716
GaF3 Gallium trifluoride 4 E' 192 -150 -342 -1.279
HSO3F Fluorosulfonic acid 3 A 1243 805 -438 1.543
HSO3F Fluorosulfonic acid 4 A 1150 777 -373 1.479
HSO3F Fluorosulfonic acid 5 A 896 419 -477 2.136
HSO3F Fluorosulfonic acid 6 A 823 369 -454 2.228
HSO3F Fluorosulfonic acid 7 A 562 343 -219 1.641
HSO3F Fluorosulfonic acid 8 A 551 276 -275 1.993
HSO3F Fluorosulfonic acid 9 A 518 202 -316 2.562
HSO3F Fluorosulfonic acid 10 A 409 170 -239 2.403
HSO3F Fluorosulfonic acid 11 A 390 166 -224 2.353
HSO3F Fluorosulfonic acid 12 A 266 122 -144 2.187
FNO Nitrosyl fluoride 2 A' 766 1113 347 0.688
FNO3 Fluorine nitrate 9 A" 152 92 -60 1.650
ClF3 Chlorine trifluoride 4 B1 328 212 -116 1.547
SO2Cl2 Sulfuryl chloride 1 A1 1205 501 -704 2.405
SO2Cl2 Sulfuryl chloride 3 A1 408 206 -202 1.977
SO2Cl2 Sulfuryl chloride 4 A1 218 146 -72 1.492
SO2Cl2 Sulfuryl chloride 5 A2 282 150 -132 1.877
SO2Cl2 Sulfuryl chloride 7 B1 388 188 -200 2.061
SO2Cl2 Sulfuryl chloride 8 B2 1434 459 -975 3.127
SO2Cl2 Sulfuryl chloride 9 B2 362 190 -172 1.906
NH2OH hydroxylamine 9 A" 386 244 -142 1.581
ZnF Zinc monofluoride 1 Σ 620 239 -381 2.593
H2CN H2CN 4 B1 954 636 -318 1.501
N2O Nitrous oxide 3 Π 596 383 -213 1.557
S2Cl2 Disulfur dichloride 4 A 95 64 -31 1.493
Cl3PO Phosphoryl chloride 1 A1 1322 878 -444 1.506
Cl3PO Phosphoryl chloride 5 E 333 223 -110 1.491
PCl5 Phosphorus pentachloride 7 E' 100 64 -36 1.573
OClO Chlorine dioxide 1 A1 946 635 -311 1.490
OClO Chlorine dioxide 2 A1 448 190 -257 2.351
N2O3 Dinitrogen trioxide 6 A' 241 400 159 0.602
NaK Sodium Potassium 1 Σ 124 232 107 0.536
Li2O dilithium oxide 3 Πu 112 198 87 0.563
FO Oxygen monofluoride 1 Σ 1053 111 -942 9.485
C3 carbon trimer 3 Πu 63 234 171 0.271
CaOH Calcium monohydroxide 2 Σ 353 579 226 0.609
CaOH Calcium monohydroxide 3 Π 609 101 -508 6.021
S3- Sulfur trimer anion 3 B2 594 943 349 0.630
TiO2 Titanium dioxide 2 A1 323 216 -107 1.495
H2S2 Disulfane 4 A 417 280 -138 1.492
F3PO Phosphoryl fluoride 1 A1 1417 883 -534 1.604
F3PO Phosphoryl fluoride 5 E 482 285 -197 1.692
F3PO Phosphoryl fluoride 6 E 336 207 -129 1.627
SF5Cl sulfur chloropentafluoride 5 B1 625 320 -305 1.953
SF5Cl sulfur chloropentafluoride 7 B2 505 215 -290 2.351
SF5Cl sulfur chloropentafluoride 9 E 579 369 -210 1.569
SF5Cl sulfur chloropentafluoride 10 E 441 285 -156 1.545
SF5Cl sulfur chloropentafluoride 11 E 397 178 -219 2.227
CaF Calcium monofluoride 1 Σ 581 13 -568 45.320
SO+ sulfur monoxide cation 1 Σ 1360 115 -1245 11.852
BrF+ bromine fluoride cation 1 Σ 750 202 -548 3.719
GaF Gallium monofluoride 1 Σ 622 930 308 0.669
HOF Hypofluorous acid 3 A' 886 1285 399 0.690
MgH+ magnesium monohydride cation 1 Σ 1699 2110 411 0.805
C2H4O4 Formic acid dimer 13 Au 1050 58 -992 17.960
ClONO2 Chlorine nitrate 8 A" 711 483 -228 1.472
ClONO2 Chlorine nitrate 9 A" 124 68 -56 1.823
ClO Monochlorine monoxide 1 Σ 854 395 -459 2.161
BrO Bromine monoxide 1 Σ 726 472 -254 1.539
ClOO chloroperoxy radical 2 A' 414 788 375 0.525
ClOO chloroperoxy radical 3 A' 201 383 182 0.526
AlH4- Aluminum tetrahydride anion 3 T2 1628 2031 403 0.802
OBrO OBrO 2 A1 312 185 -127 1.685
H2OH2O water dimer 7 A' 143 229 86 0.624
H2OH2O water dimer 8 A' 103 198 95 0.520
H2OH2O water dimer 11 A" 108 237 129 0.457
Na2 Sodium diatomic 1 Σg 159 436 277 0.365
F3- trifluoride anion 1 Σg 461 666 205 0.692
H2POH Phosphinous acid 9 A" 375 147 -229 2.561
Mg2 Magnesium diatomic 1 Σg 51 183 132 0.279
Al2 Aluminum diatomic 1 Σg 286 465 179 0.615
BrONO2 Bromine nitrate 8 A" 728 489 -239 1.487
ClONO chlorine nitrite 4 A' 406 644 238 0.630
CH3BO Borane, methyloxo- 7 E 897 1479 583 0.606
HSO3 HOSO2 3 A 1296 798 -499 1.625
HSO3 HOSO2 4 A 1097 674 -423 1.628
HSO3 HOSO2 5 A 759 454 -306 1.674
ONONO Nitrosyl nitrite 8 B2 705 1020 316 0.691
ONONO Nitrosyl nitrite 9 B2 380 610 230 0.623