return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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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