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 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
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 244 -89 1.367
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
C2H4+ Ethylene cation 4 Au 84 -300 -384 -0.280
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
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.469
CF4 Carbon tetrafluoride 2 E 435 318 -117 1.369
C3F8 perfluoropropane 8 A1 318 228 -90 1.393
C3F8 perfluoropropane 9 A1 151 88 -63 1.718
C3F8 perfluoropropane 13 A2 276 148 -128 1.871
C3F8 perfluoropropane 19 B1 219 130 -89 1.680
C3F8 perfluoropropane 26 B2 337 248 -89 1.360
C3F8 perfluoropropane 27 B2 276 182 -94 1.515
CHClCCl2 Trichloroethylene 9 A' 178 128 -50 1.386
CF2CCl2 difluorodichloroethylene 7 B1 1327 488 -839 2.720
CF2CCl2 difluorodichloroethylene 8 B1 989 261 -728 3.794
CF2CCl2 difluorodichloroethylene 11 B2 564 396 -168 1.424
CF2CCl2 difluorodichloroethylene 12 B2 323 133 -190 2.422
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
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 311 -898 3.888
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 351 -182 1.518
CF2O Carbonic difluoride 4 B1 774 563 -211 1.376
CF3CN Acetonitrile, trifluoro- 8 E 196 142 -54 1.383
C6F6 hexafluorobenzene 8 B2g 243 156 -87 1.555
C6F6 hexafluorobenzene 20 E2u 175 110 -65 1.594
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 123 -102 1.830
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.373
C4H6O2 2,3-Butanedione 30 Bu 250 176 -74 1.418
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
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
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 87 -41 1.474
C5H8O Methyl cyclopropyl ketone 21 A' 246 174 -72 1.415
C5H8O Methyl cyclopropyl ketone 36 A" 61 26 -35 2.344
GaAs Gallium arsenide 1 Σ 215 402 187 0.535
GeO2 Germanium dioxide 3 Πu 196 115 -80 1.700
LiOH lithium hydroxide 3 Π 257 655 398 0.392
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
C2H Ethynyl radical 3 Π 372 534 163 0.695
CF3+ Trifluoromethyl cation 2 A2" 809 554 -255 1.461
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
OH- hydroxide anion 1 Σ 3738 2519 -1219 1.484
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
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
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
NH3+ ammonia cation 2 A2" 903 644 -259 1.403
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
MgH2 magnesium dihydride 2 Σu 1572 2091 519 0.752
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
SOCl2 thionyl chloride 4 A' 194 121 -73 1.606
H2O2 Hydrogen peroxide 4 A 371 121 -250 3.060
HN3 hydrogen azide 5 A' 534 376 -159 1.422
HN3 hydrogen azide 6 A" 607 425 -182 1.429
F2SO Thionyl Fluoride 1 A' 1335 967 -368 1.381
F2SO Thionyl Fluoride 3 A' 530 346 -184 1.533
F2SO Thionyl Fluoride 4 A' 378 241 -137 1.569
F2SO Thionyl Fluoride 6 A" 393 264 -128 1.484
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
GaF3 Gallium trifluoride 2 A2" 202 117 -85 1.721
GaF3 Gallium trifluoride 3 E' 745 287 -458 2.600
GaF3 Gallium trifluoride 4 E' 192 -337 -529 -0.570
SF4 Sulfur tetrafluoride 3 A1 532 350 -182 1.521
SF4 Sulfur tetrafluoride 4 A1 228 87 -141 2.613
SF4 Sulfur tetrafluoride 9 B2 475 337 -138 1.409
SiF4 Silicon tetrafluoride 2 E 268 195 -73 1.373
SiF4 Silicon tetrafluoride 4 T2 389 279 -110 1.393
SeF6 Selenium hexafluoride 4 T1u 437 278 -159 1.570
SeF6 Selenium hexafluoride 5 T2g 405 252 -153 1.609
SeF6 Selenium hexafluoride 6 T2u 264 173 -91 1.529
AlF3 Aluminum trifluoride 2 A2" 297 209 -88 1.418
AsF5 Arsenic pentafluoride 6 E' 372 264 -108 1.407
AsF5 Arsenic pentafluoride 7 E' 123 56 -67 2.212
AsF5 Arsenic pentafluoride 8 E" 386 283 -103 1.364
BrF3 Bromine trifluoride 4 B1 242 166 -76 1.458
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
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
N2O4 Dinitrogen tetroxide 6 B1u 755 549 -206 1.375
N2O4 Dinitrogen tetroxide 7 B2g 657 460 -197 1.427
N2O4 Dinitrogen tetroxide 9 B2u 265 76 -189 3.504
N2O4 Dinitrogen tetroxide 12 B3u 425 279 -146 1.522
N2O3 Dinitrogen trioxide 9 A" 63 124 61 0.508
SF5 Sulfur pentafluoride 3 A1 554 332 -222 1.670
SF5 Sulfur pentafluoride 8 E 525 321 -204 1.635
SF5 Sulfur pentafluoride 9 E 387 184 -203 2.105
NaK Sodium Potassium 1 Σ 124 243 119 0.511
Li2O dilithium oxide 3 Πu 112 174 62 0.643
GaP Gallium monophosphide 1 Σ 284 412 128 0.688
C3 carbon trimer 3 Πu 63 152 88 0.418
ClNO2 Nitryl chloride 4 B1 652 464 -188 1.405
P2H4 H2PPH2 7 A 169 109 -60 1.550
GaCl3 Gallium trichloride 4 E' 131 41 -90 3.195
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
KrF2 Krypton difluoride 3 Πu 235 145 -90 1.616
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
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
CaF Calcium monofluoride 1 Σ 581 424 -157 1.369
GaF Gallium monofluoride 1 Σ 622 1039 416 0.599
C2H4O4 Formic acid dimer 2 Ag 2949 1962 -987 1.503
C2H4O4 Formic acid dimer 9 Ag 137 216 79 0.635
C2H4O4 Formic acid dimer 13 Au 1050 84 -966 12.466
C2H4O4 Formic acid dimer 24 Bu 268 582 314 0.461
ClONO2 Chlorine nitrate 7 A' 273 191 -82 1.431
ClONO2 Chlorine nitrate 8 A" 711 479 -232 1.485
ClOO chloroperoxy radical 3 A' 201 320 119 0.629
OBrO OBrO 2 A1 312 209 -104 1.496
OBrO OBrO 3 B2 849 603 -246 1.408
H2OH2O water dimer 6 A' 311 545 234 0.570
H2OH2O water dimer 7 A' 143 339 196 0.422
H2OH2O water dimer 8 A' 103 290 187 0.356
H2OH2O water dimer 10 A" 523 817 294 0.640
H2OH2O water dimer 11 A" 108 336 228 0.321
Na2 Sodium diatomic 1 Σg 159 427 268 0.372
F3- trifluoride anion 2 Σu 550 803 253 0.685
H2POH Phosphinous acid 9 A" 375 157 -218 2.386
Mg2 Magnesium diatomic 1 Σg 51 261 210 0.196
ClOF3 Chlorine trifluoride oxide 1 A' 1222 648 -574 1.884
ClOF3 Chlorine trifluoride oxide 2 A' 694 486 -208 1.428
ClOF3 Chlorine trifluoride oxide 4 A' 482 237 -245 2.038
ClOF3 Chlorine trifluoride oxide 5 A' 319 206 -113 1.547
ClOF3 Chlorine trifluoride oxide 6 A' 224 77 -147 2.921
ClOF3 Chlorine trifluoride oxide 8 A" 499 255 -244 1.955
ClOF3 Chlorine trifluoride oxide 9 A" 412 242 -170 1.703
Al2 Aluminum diatomic 1 Σg 286 433 147 0.660
BrONO2 Bromine nitrate 8 A" 728 481 -247 1.514
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
ONONO Nitrosyl nitrite 9 B2 380 580 200 0.655