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 B3PW91/STO-3G
Calculated values were scaled by 0.885.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 167 54 0.678
CH3COOH Acetic acid 11 A' 657 460 -197 1.428
CH3COOH Acetic acid 18 A" 93 55 -38 1.681
CH3OH Methyl alcohol 12 A" 200 360 160 0.555
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 244 -89 1.364
C2H6O2S Dimethyl sulfone 6 A1 1013 745 -268 1.359
C2H6O2S Dimethyl sulfone 8 A1 496 263 -233 1.886
C2H6O2S Dimethyl sulfone 9 A1 294 199 -95 1.475
C2H6O2S Dimethyl sulfone 13 A2 326 182 -144 1.788
C2H6O2S Dimethyl sulfone 19 B1 396 251 -145 1.576
C2H6O2S Dimethyl sulfone 20 B1 262 95 -167 2.751
C2H6O2S Dimethyl sulfone 26 B2 771 509 -262 1.514
C2H6O2S Dimethyl sulfone 27 B2 465 252 -213 1.845
C2H4+ Ethylene cation 4 Au 84 -264 -348 -0.318
CHONH2 formamide 12 A" 289 -321 -609 -0.901
HNCO Isocyanic acid 6 A" 656 465 -191 1.412
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 191 -85 1.444
CH3COCl Acetyl Chloride 15 A" 166 114 -52 1.457
CBr2F2 Methane, dibromodifluoro- 3 A1 140 298 158 0.469
CF4 Carbon tetrafluoride 2 E 435 318 -117 1.369
C3F8 perfluoropropane 8 A1 318 229 -89 1.388
C3F8 perfluoropropane 9 A1 151 93 -58 1.617
C3F8 perfluoropropane 13 A2 276 149 -127 1.852
C3F8 perfluoropropane 19 B1 219 135 -84 1.627
C3F8 perfluoropropane 26 B2 337 247 -90 1.362
C3F8 perfluoropropane 27 B2 276 184 -92 1.502
CH3COOCH3 methyl acetate 26 A" 136 94 -42 1.442
CH3COOCH3 methyl acetate 27 A" 110 44 -66 2.487
CF2CCl2 difluorodichloroethylene 7 B1 1327 476 -851 2.786
CF2CCl2 difluorodichloroethylene 8 B1 989 252 -737 3.930
CF2CCl2 difluorodichloroethylene 11 B2 564 394 -170 1.432
CF2CCl2 difluorodichloroethylene 12 B2 323 137 -186 2.359
C6H5NO2 Nitrobenzene 36 B2 265 161 -104 1.650
C6H4O2 parabenzoquinone 30 B3u 109 77 -31 1.405
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 84 -34 1.398
CH2ClCH2Cl Ethane, 1,2-dichloro- 10 Au 123 91 -32 1.359
C3H6O 2-Propen-1-ol 24 A 188 78 -111 2.426
CH3OCHO methyl formate 18 A" 130 86 -44 1.516
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 127 -66 1.515
C2F4 Tetrafluoroethylene 7 B2g 508 354 -154 1.437
C2F4 Tetrafluoroethylene 9 B2u 218 156 -62 1.398
CH3CH2CHO Propanal 24 A" 135 84 -51 1.604
C4H8O2 1,4-Dioxane 19 Au 288 201 -87 1.434
CO2 Carbon dioxide 3 Πu 667 439 -228 1.518
C5H8 Cyclopentene 18 A' 254 45 -209 5.669
C4H8 cyclobutane 6 A1 199 84 -115 2.380
C2H3N3 1H-1,2,4-Triazole 18 A" 640 413 -227 1.550
CH2N4 1H-Tetrazole 15 A" 578 424 -154 1.363
C2H4O3 trioxolane124 21 B 193 86 -107 2.245
C2H2N4 sym-tetrazine 5 Au 335 229 -106 1.464
C2H2N4 sym-tetrazine 18 B3u 254 180 -74 1.411
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 305 -904 3.959
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 348 -185 1.530
CF2O Carbonic difluoride 4 B1 774 561 -213 1.381
CF3CN Acetonitrile, trifluoro- 8 E 196 141 -55 1.392
CH3CF3 Ethane, 1,1,1-trifluoro- 6 A2 225 124 -101 1.821
C4H6O2 2,3-Butanedione 16 Au 48 28 -20 1.710
C4H6O2 2,3-Butanedione 21 Bg 240 62 -178 3.858
C4H6O2 2,3-Butanedione 30 Bu 250 176 -74 1.423
C3O2 Carbon suboxide 7 Πu 61 114 53 0.533
HCNO fulminic acid 5 Π 224 -343 -567 -0.653
CH3COF Acetyl fluoride 15 A" 123 74 -49 1.663
C5H8 1,4-Pentadiene 16 A 137 265 128 0.518
C5H8 1,4-Pentadiene 17 A 102 67 -35 1.519
CH3NO3 Methyl nitrate 16 A" 758 494 -264 1.534
CH3SSCH3 Disulfide, dimethyl 13 A 117 77 -40 1.510
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A" 138 84 -54 1.635
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 A 128 87 -41 1.477
C5H8O Methyl cyclopropyl ketone 36 A" 61 30 -31 2.017
GaAs Gallium arsenide 1 Σ 215 385 170 0.558
CaO Calcium monoxide 1 Σ 732 504 -228 1.453
GeO2 Germanium dioxide 2 Σu 1062 775 -286 1.369
GeO2 Germanium dioxide 3 Πu 196 110 -85 1.776
LiOH lithium hydroxide 3 Π 257 649 393 0.395
ZnO zinc monoxide 1 Σ 720 1440 720 0.500
SiF2+ Silicon difluoride cation 2 A1 350 247 -103 1.418
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 327 -129 1.394
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 120 -51 1.420
Si2H6 disilane 4 A1u 131 88 -43 1.489
FCO+ Carbonyl fluoride cation 3 Π 650 385 -265 1.690
C2H5 Ethyl radical 9 A' 528 384 -144 1.374
CH3OO methylperoxy radical 12 A" 170 110 -60 1.545
CF3+ Trifluoromethyl cation 2 A2" 809 548 -261 1.477
C4H9N Cyclobutylamine 21 A' 174 98 -76 1.773
SF6 Sulfur Hexafluoride 1 A1g 774 561 -213 1.380
SF6 Sulfur Hexafluoride 4 T1u 616 346 -269 1.777
SF6 Sulfur Hexafluoride 5 T2g 525 289 -236 1.818
SF6 Sulfur Hexafluoride 6 T2u 347 201 -146 1.724
CH2OH Hydroxymethyl radical 9 A 234 482 248 0.485
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 835 -301 1.361
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 140 -124 1.892
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 88 -270 4.089
SO2F2 Sulfuryl fluoride 1 A1 1269 832 -437 1.525
SO2F2 Sulfuryl fluoride 2 A1 848 600 -248 1.414
SO2F2 Sulfuryl fluoride 3 A1 544 254 -290 2.142
SO2F2 Sulfuryl fluoride 4 A1 385 184 -201 2.093
SO2F2 Sulfuryl fluoride 5 A2 388 186 -202 2.091
SO2F2 Sulfuryl fluoride 6 B1 885 638 -247 1.387
SO2F2 Sulfuryl fluoride 7 B1 539 241 -298 2.241
SO2F2 Sulfuryl fluoride 8 B2 1502 948 -554 1.584
SO2F2 Sulfuryl fluoride 9 B2 553 270 -283 2.044
OH- hydroxide anion 1 Σ 3738 2491 -1248 1.501
SO2 Sulfur dioxide 2 A1 518 365 -153 1.419
SO2 Sulfur dioxide 3 B2 1362 941 -421 1.448
SO3 Sulfur trioxide 1 A1' 1065 705 -360 1.510
SO3 Sulfur trioxide 2 A2" 498 157 -341 3.170
SO3 Sulfur trioxide 3 E' 1391 906 -485 1.536
SO3 Sulfur trioxide 4 E' 530 251 -279 2.110
HClO4 perchloric acid 2 A' 1307 873 -434 1.496
HClO4 perchloric acid 3 A' 1180 609 -571 1.939
HClO4 perchloric acid 4 A' 1038 540 -498 1.923
HClO4 perchloric acid 5 A' 711 388 -323 1.833
HClO4 perchloric acid 6 A' 569 178 -391 3.192
HClO4 perchloric acid 7 A' 548 170 -378 3.228
HClO4 perchloric acid 8 A' 405 134 -271 3.028
HClO4 perchloric acid 9 A" 1242 609 -633 2.041
HClO4 perchloric acid 10 A" 576 179 -397 3.213
HClO4 perchloric acid 11 A" 408 135 -273 3.020
HClO4 perchloric acid 12 A" 191 -65 -256 -2.951
ClFO3 Perchloryl fluoride 1 A1 1061 546 -515 1.943
ClFO3 Perchloryl fluoride 2 A1 715 414 -301 1.726
ClFO3 Perchloryl fluoride 3 A1 549 169 -380 3.241
ClFO3 Perchloryl fluoride 4 E 1315 620 -695 2.122
ClFO3 Perchloryl fluoride 5 E 589 179 -410 3.286
ClFO3 Perchloryl fluoride 6 E 405 131 -274 3.100
SiO2 silicon dioxide 3 Πu 273 105 -168 2.599
NaH sodium hydride 1 Σ 1172 1791 619 0.654
PF5 Phosphorus pentafluoride 4 A2" 575 375 -200 1.532
PF5 Phosphorus pentafluoride 6 E' 533 340 -193 1.568
PF5 Phosphorus pentafluoride 7 E' 174 78 -96 2.228
PF5 Phosphorus pentafluoride 8 E" 520 329 -191 1.580
NH3+ ammonia cation 2 A2" 903 638 -265 1.416
H2SO4 Sulfuric acid 3 A 1136 807 -329 1.408
H2SO4 Sulfuric acid 4 A 831 572 -259 1.453
H2SO4 Sulfuric acid 5 A 548 260 -288 2.108
H2SO4 Sulfuric acid 6 A 422 234 -187 1.800
H2SO4 Sulfuric acid 7 A 379 171 -208 2.219
H2SO4 Sulfuric acid 8 A 224 138 -86 1.621
H2SO4 Sulfuric acid 12 B 882 610 -272 1.445
H2SO4 Sulfuric acid 13 B 558 257 -301 2.173
H2SO4 Sulfuric acid 14 B 506 247 -259 2.048
H2SO4 Sulfuric acid 15 B 288 206 -81 1.394
MgH2 magnesium dihydride 2 Σu 1572 2093 521 0.751
HNO3 Nitric acid 6 A' 647 468 -179 1.381
HNO3 Nitric acid 7 A' 579 381 -198 1.518
HNO3 Nitric acid 8 A" 762 497 -265 1.532
SOCl2 thionyl chloride 4 A' 194 121 -73 1.601
H2O2 Hydrogen peroxide 4 A 371 143 -228 2.600
HN3 hydrogen azide 5 A' 534 374 -161 1.430
HN3 hydrogen azide 6 A" 607 422 -185 1.438
F2SO Thionyl Fluoride 1 A' 1335 962 -373 1.388
F2SO Thionyl Fluoride 3 A' 530 342 -189 1.553
F2SO Thionyl Fluoride 4 A' 378 234 -144 1.616
F2SO Thionyl Fluoride 6 A" 393 262 -130 1.496
FOOF Perfluoroperoxide 2 A 630 919 289 0.686
FOOF Perfluoroperoxide 5 B 614 1100 486 0.558
GaF3 Gallium trifluoride 2 A2" 202 104 -98 1.940
GaF3 Gallium trifluoride 3 E' 745 363 -382 2.054
GaF3 Gallium trifluoride 4 E' 192 -290 -482 -0.661
SiF4 Silicon tetrafluoride 2 E 268 194 -74 1.379
SiF4 Silicon tetrafluoride 4 T2 389 278 -111 1.401
SeF6 Selenium hexafluoride 1 A1g 707 518 -189 1.366
SeF6 Selenium hexafluoride 4 T1u 437 273 -164 1.602
SeF6 Selenium hexafluoride 5 T2g 405 247 -158 1.638
SeF6 Selenium hexafluoride 6 T2u 264 170 -94 1.549
AlF3 Aluminum trifluoride 2 A2" 297 206 -91 1.445
AsF5 Arsenic pentafluoride 6 E' 372 260 -112 1.431
AsF5 Arsenic pentafluoride 7 E' 123 56 -67 2.205
AsF5 Arsenic pentafluoride 8 E" 386 281 -105 1.375
HSO3F Fluorosulfonic acid 4 A 1150 819 -331 1.405
HSO3F Fluorosulfonic acid 5 A 896 628 -268 1.428
HSO3F Fluorosulfonic acid 6 A 823 582 -241 1.414
HSO3F Fluorosulfonic acid 7 A 562 259 -303 2.166
HSO3F Fluorosulfonic acid 8 A 551 255 -296 2.161
HSO3F Fluorosulfonic acid 9 A 518 244 -274 2.121
HSO3F Fluorosulfonic acid 10 A 409 230 -179 1.780
HSO3F Fluorosulfonic acid 11 A 390 175 -215 2.229
HSO3F Fluorosulfonic acid 12 A 266 164 -102 1.622
FNO3 Fluorine nitrate 7 A' 303 214 -89 1.417
FNO3 Fluorine nitrate 8 A" 709 460 -249 1.543
ClF3 Chlorine trifluoride 4 B1 328 185 -143 1.774
ClF3 Chlorine trifluoride 6 B2 442 302 -140 1.464
SO2Cl2 Sulfuryl chloride 1 A1 1205 846 -359 1.424
SO2Cl2 Sulfuryl chloride 2 A1 577 390 -187 1.479
SO2Cl2 Sulfuryl chloride 3 A1 408 238 -170 1.711
SO2Cl2 Sulfuryl chloride 4 A1 218 108 -110 2.026
SO2Cl2 Sulfuryl chloride 5 A2 282 156 -126 1.813
SO2Cl2 Sulfuryl chloride 6 B1 586 400 -186 1.463
SO2Cl2 Sulfuryl chloride 7 B1 388 211 -177 1.836
SO2Cl2 Sulfuryl chloride 8 B2 1434 948 -486 1.513
SO2Cl2 Sulfuryl chloride 9 B2 362 209 -153 1.735
NH2OH hydroxylamine 9 A" 386 202 -184 1.910
ZnCN Zinc monocyanide 2 Σ 418 696 278 0.601
ZnCN Zinc monocyanide 3 Π 212 153 -59 1.387
N2O Nitrous oxide 3 Π 596 390 -207 1.530
Cl3PO Phosphoryl chloride 3 A1 266 187 -79 1.426
Cl3PO Phosphoryl chloride 5 E 333 224 -109 1.487
Cl3PO Phosphoryl chloride 6 E 187 128 -59 1.457
PCl5 Phosphorus pentachloride 7 E' 100 58 -42 1.732
OClO Chlorine dioxide 1 A1 946 659 -286 1.434
OClO Chlorine dioxide 2 A1 448 223 -225 2.010
OClO Chlorine dioxide 3 B2 1110 591 -519 1.877
NO2 Nitrogen dioxide 2 A1 750 1143 393 0.656
N2O4 Dinitrogen tetroxide 6 B1u 755 550 -206 1.374
N2O4 Dinitrogen tetroxide 7 B2g 657 453 -204 1.452
N2O4 Dinitrogen tetroxide 9 B2u 265 83 -182 3.181
N2O4 Dinitrogen tetroxide 12 B3u 425 276 -149 1.542
N2O3 Dinitrogen trioxide 9 A" 63 112 49 0.561
SF5 Sulfur pentafluoride 3 A1 554 324 -229 1.707
SF5 Sulfur pentafluoride 8 E 525 316 -208 1.659
SF5 Sulfur pentafluoride 9 E 387 184 -203 2.104
NaK Sodium Potassium 1 Σ 124 242 118 0.514
Li2O dilithium oxide 3 Πu 112 168 57 0.664
GaP Gallium monophosphide 1 Σ 284 545 262 0.520
C3 carbon trimer 3 Πu 63 144 80 0.441
CaOH Calcium monohydroxide 2 Σ 353 581 228 0.607
CaOH Calcium monohydroxide 3 Π 609 -265 -874 -2.301
C4 Carbon tetramer 4 Πg 323 169 -154 1.911
C4 Carbon tetramer 5 Πu 160 113 -47 1.411
ClNO2 Nitryl chloride 4 B1 652 461 -191 1.414
P2H4 H2PPH2 7 A 169 110 -59 1.538
GaCl3 Gallium trichloride 3 E' 464 328 -136 1.415
GaCl3 Gallium trichloride 4 E' 131 -33 -164 -3.991
TiO2 Titanium dioxide 1 A1 959 309 -650 3.101
H2S2 Disulfane 4 A 417 300 -117 1.390
F3PO Phosphoryl fluoride 2 A1 873 637 -236 1.371
F3PO Phosphoryl fluoride 3 A1 472 303 -169 1.557
F3PO Phosphoryl fluoride 5 E 482 263 -219 1.831
F3PO Phosphoryl fluoride 6 E 336 196 -140 1.712
KrF2 Krypton difluoride 3 Πu 235 147 -88 1.598
SF5Cl sulfur chloropentafluoride 3 A1 602 387 -215 1.555
SF5Cl sulfur chloropentafluoride 4 A1 402 280 -122 1.438
SF5Cl sulfur chloropentafluoride 5 B1 625 291 -334 2.149
SF5Cl sulfur chloropentafluoride 7 B2 505 196 -309 2.571
SF5Cl sulfur chloropentafluoride 9 E 579 334 -245 1.733
SF5Cl sulfur chloropentafluoride 10 E 441 256 -185 1.720
SF5Cl sulfur chloropentafluoride 11 E 397 157 -240 2.532
CaF Calcium monofluoride 1 Σ 581 419 -163 1.388
GaF Gallium monofluoride 1 Σ 622 1020 397 0.610
C2H4O4 Formic acid dimer 2 Ag 2949 1980 -969 1.490
C2H4O4 Formic acid dimer 9 Ag 137 223 86 0.614
C2H4O4 Formic acid dimer 13 Au 1050 83 -967 12.606
C2H4O4 Formic acid dimer 24 Bu 268 578 310 0.464
ClONO2 Chlorine nitrate 7 A' 273 190 -83 1.439
ClONO2 Chlorine nitrate 8 A" 711 470 -241 1.512
ClONO2 Chlorine nitrate 9 A" 124 91 -33 1.366
FO2 Dioxygen monofluoride 2 A' 579 990 410 0.585
ClOO chloroperoxy radical 3 A' 201 321 120 0.627
AlH4- Aluminum tetrahydride anion 3 T2 1628 2043 415 0.797
OBrO OBrO 2 A1 312 206 -106 1.514
OBrO OBrO 3 B2 849 565 -283 1.502
H2OH2O water dimer 6 A' 311 564 253 0.552
H2OH2O water dimer 7 A' 143 352 209 0.406
H2OH2O water dimer 8 A' 103 299 196 0.344
H2OH2O water dimer 10 A" 523 841 318 0.622
H2OH2O water dimer 11 A" 108 343 235 0.314
Na2 Sodium diatomic 1 Σg 159 429 270 0.371
F3- trifluoride anion 2 Σu 550 810 260 0.679
H2POH Phosphinous acid 9 A" 375 149 -227 2.524
H3+ hydrogen trimer cation 2 E' 2521 1785 -736 1.412
Mg2 Magnesium diatomic 1 Σg 51 273 222 0.187
ClOF3 Chlorine trifluoride oxide 1 A' 1222 669 -553 1.826
ClOF3 Chlorine trifluoride oxide 2 A' 694 470 -224 1.478
ClOF3 Chlorine trifluoride oxide 4 A' 482 234 -248 2.056
ClOF3 Chlorine trifluoride oxide 5 A' 319 200 -119 1.591
ClOF3 Chlorine trifluoride oxide 6 A' 224 73 -151 3.072
ClOF3 Chlorine trifluoride oxide 8 A" 499 255 -244 1.954
ClOF3 Chlorine trifluoride oxide 9 A" 412 240 -172 1.713
BrONO2 Bromine nitrate 8 A" 728 471 -257 1.544
ClONO chlorine nitrite 4 A' 406 602 196 0.675
CH3BO Borane, methyloxo- 7 E 897 1473 576 0.609
ZnCH2 Zinc methylene 3 A1 514 758 245 0.677
ZnCH2 Zinc methylene 4 B1 525 1071 547 0.490
ZnCH2 Zinc methylene 6 B2 544 306 -238 1.776
ONONO Nitrosyl nitrite 9 B2 380 575 195 0.661