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 mPW1PW91/6-31G
Calculated values were scaled by 0.9466.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 175 62 0.646
CH3CONH2 Acetamide 20 A 259 408 149 0.635
CH3OH Methyl alcohol 12 A" 200 328 128 0.610
CH3COCH3 Acetone 12 A2 77 40 -37 1.916
CH3SOCH3 Dimethyl sulfoxide 9 A' 1006 769 -237 1.309
CH3SOCH3 Dimethyl sulfoxide 11 A' 382 282 -100 1.353
CH3SOCH3 Dimethyl sulfoxide 12 A' 308 231 -77 1.334
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 218 -115 1.527
C2H6O2S Dimethyl sulfone 6 A1 1013 786 -227 1.288
C2H6O2S Dimethyl sulfone 8 A1 496 336 -160 1.474
C2H6O2S Dimethyl sulfone 9 A1 294 211 -83 1.393
C2H6O2S Dimethyl sulfone 13 A2 326 199 -127 1.642
C2H6O2S Dimethyl sulfone 19 B1 396 263 -133 1.506
C2H6O2S Dimethyl sulfone 20 B1 262 162 -100 1.621
C2H6O2S Dimethyl sulfone 27 B2 465 300 -165 1.549
C2H4+ Ethylene cation 4 Au 84 -452 -536 -0.186
CH3NH2 methyl amine 9 A' 780 532 -248 1.467
CH3CH2NH2 Ethylamine 13 A' 773 567 -206 1.364
CHONH2 formamide 12 A" 289 526 237 0.549
HNCO Isocyanic acid 4 A' 777 542 -235 1.434
CH3COCl Acetyl Chloride 15 A" 166 129 -37 1.285
CBr2F2 Methane, dibromodifluoro- 3 A1 140 303 163 0.462
C3F8 perfluoropropane 13 A2 276 206 -70 1.342
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 54 -21 1.393
CH3COOCH3 methyl acetate 26 A" 136 91 -45 1.502
CH3COOCH3 methyl acetate 27 A" 110 50 -60 2.185
CF2CCl2 difluorodichloroethylene 7 B1 1327 575 -752 2.308
CF2CCl2 difluorodichloroethylene 8 B1 989 317 -672 3.124
CF2CCl2 difluorodichloroethylene 11 B2 564 426 -138 1.325
CF2CCl2 difluorodichloroethylene 12 B2 323 173 -150 1.869
C3H6O 2-Propen-1-ol 24 A 188 101 -87 1.862
CH3OCHO methyl formate 18 A" 130 83 -47 1.558
C4H9N Pyrrolidine 36 A" 65 38 -27 1.693
C5H8 Cyclopentene 18 A' 254 120 -134 2.114
C2H4O3 trioxolane124 21 B 193 151 -42 1.276
N2H4 Hydrazine 12 B 966 505 -461 1.914
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 6 A2 351 543 192 0.647
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 8 B1 1209 325 -884 3.719
CFClCFCl cis-1,2-dichloro-1,2-difluoroethylene 12 B2 533 374 -159 1.424
C6F6 hexafluorobenzene 8 B2g 243 173 -70 1.402
C6F6 hexafluorobenzene 20 E2u 175 129 -46 1.357
C4H6O2 2,3-Butanedione 21 Bg 240 90 -150 2.657
C5H12 Propane, 2,2-dimethyl- 12 T1 203 297 94 0.684
C2H3NO3 Oxamic acid 3 A' 2600 3448 848 0.754
C2H3NO3 Oxamic acid 21 A" 162 80 -82 2.029
C3H6O Oxetane 23 B2 1228 957 -271 1.284
C3O2 Carbon suboxide 7 Πu 61 136 75 0.449
HCNO fulminic acid 5 Π 224 377 153 0.594
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 177 -50 1.279
CH3ONO Methyl nitrite 15 A" 186 145 -41 1.283
CH3SSCH3 Disulfide, dimethyl 13 A 117 78 -39 1.505
C2F2 difluoroacetylene 4 Πg 270 198 -72 1.362
C4H6O Cyclobutanone 13 A2 909 648 -261 1.403
CaO Calcium monoxide 1 Σ 732 533 -199 1.372
GeO2 Germanium dioxide 3 Πu 196 130 -65 1.501
LiOH lithium hydroxide 3 Π 257 414 157 0.620
SiF2+ Silicon difluoride cation 2 A1 350 233 -117 1.502
SiF2 Silicon difluoride 2 A1 278 217 -61 1.282
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.683
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 348 -108 1.312
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 134 -37 1.275
FCO+ Carbonyl fluoride cation 3 Π 650 486 -164 1.337
CH3OO methylperoxy radical 12 A" 170 115 -55 1.476
SF6 Sulfur Hexafluoride 1 A1g 774 594 -180 1.303
SF6 Sulfur Hexafluoride 4 T1u 616 383 -232 1.606
SF6 Sulfur Hexafluoride 5 T2g 525 321 -204 1.638
SF6 Sulfur Hexafluoride 6 T2u 347 212 -135 1.640
CH2OH Hydroxymethyl radical 9 A 234 366 132 0.639
ClCO carbonyl monochloride 3 A' 335 253 -82 1.325
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 870 -266 1.306
C6H8 (Z)-hexa-1,3,5-triene 19 A2 264 144 -120 1.831
C6H8 (Z)-hexa-1,3,5-triene 24 B1 358 98 -260 3.650
SO2F2 Sulfuryl fluoride 1 A1 1269 892 -377 1.422
SO2F2 Sulfuryl fluoride 2 A1 848 653 -195 1.299
SO2F2 Sulfuryl fluoride 3 A1 544 343 -201 1.587
SO2F2 Sulfuryl fluoride 4 A1 385 223 -162 1.726
SO2F2 Sulfuryl fluoride 5 A2 388 223 -165 1.742
SO2F2 Sulfuryl fluoride 7 B1 539 315 -224 1.710
SO2F2 Sulfuryl fluoride 8 B2 1502 1010 -492 1.487
SO2F2 Sulfuryl fluoride 9 B2 553 334 -219 1.656
OH- hydroxide anion 1 Σ 3738 3105 -633 1.204
CHCl2 dichloromethyl radical 4 A' 190 278 88 0.684
SO2 Sulfur dioxide 1 A1 1151 884 -267 1.302
SO2 Sulfur dioxide 2 A1 518 378 -140 1.370
SO2 Sulfur dioxide 3 B2 1362 986 -376 1.381
SO3 Sulfur trioxide 1 A1' 1065 757 -308 1.407
SO3 Sulfur trioxide 2 A2" 498 281 -217 1.775
SO3 Sulfur trioxide 3 E' 1391 968 -423 1.437
SO3 Sulfur trioxide 4 E' 530 337 -193 1.575
HClO4 perchloric acid 3 A' 1180 747 -433 1.579
HClO4 perchloric acid 4 A' 1038 639 -399 1.623
HClO4 perchloric acid 5 A' 711 487 -224 1.461
HClO4 perchloric acid 6 A' 569 297 -272 1.917
HClO4 perchloric acid 7 A' 548 285 -263 1.926
HClO4 perchloric acid 8 A' 405 198 -207 2.045
HClO4 perchloric acid 9 A" 1242 745 -497 1.667
HClO4 perchloric acid 10 A" 576 300 -276 1.920
HClO4 perchloric acid 11 A" 408 209 -199 1.954
HClO4 perchloric acid 12 A" 191 -90 -281 -2.120
ClFO3 Perchloryl fluoride 1 A1 1061 662 -399 1.602
ClFO3 Perchloryl fluoride 2 A1 715 524 -191 1.365
ClFO3 Perchloryl fluoride 3 A1 549 286 -263 1.920
ClFO3 Perchloryl fluoride 4 E 1315 765 -550 1.718
ClFO3 Perchloryl fluoride 5 E 589 301 -288 1.958
ClFO3 Perchloryl fluoride 6 E 405 195 -210 2.074
SiO2 silicon dioxide 3 Πu 273 178 -95 1.535
PF5 Phosphorus pentafluoride 4 A2" 575 414 -161 1.387
PF5 Phosphorus pentafluoride 6 E' 533 383 -150 1.391
PF5 Phosphorus pentafluoride 8 E" 520 356 -164 1.461
NH3 Ammonia 2 A1 950 384 -566 2.473
H2SO4 Sulfuric acid 3 A 1136 848 -288 1.340
H2SO4 Sulfuric acid 4 A 831 614 -217 1.354
H2SO4 Sulfuric acid 5 A 548 350 -198 1.567
H2SO4 Sulfuric acid 6 A 422 278 -144 1.519
H2SO4 Sulfuric acid 7 A 379 216 -162 1.750
H2SO4 Sulfuric acid 8 A 224 144 -80 1.553
H2SO4 Sulfuric acid 12 B 882 677 -205 1.303
H2SO4 Sulfuric acid 13 B 558 331 -227 1.686
H2SO4 Sulfuric acid 14 B 506 312 -194 1.622
H2SO4 Sulfuric acid 15 B 288 181 -107 1.592
SOCl2 thionyl chloride 1 A' 1251 955 -296 1.310
SOCl2 thionyl chloride 2 A' 492 374 -118 1.314
SOCl2 thionyl chloride 3 A' 344 246 -98 1.397
SOCl2 thionyl chloride 4 A' 194 124 -70 1.566
SOCl2 thionyl chloride 6 A" 284 208 -76 1.364
PCl3 Phosphorus trichloride 2 A1 252 196 -56 1.283
PCl3 Phosphorus trichloride 4 E 198 142 -56 1.392
H2O2 Hydrogen peroxide 4 A 371 52 -319 7.191
MgF2 Magnesium fluoride 3 Πu 165 113 -52 1.466
F2SO Thionyl Fluoride 1 A' 1335 998 -337 1.337
F2SO Thionyl Fluoride 3 A' 530 359 -171 1.477
F2SO Thionyl Fluoride 4 A' 378 226 -151 1.668
F2SO Thionyl Fluoride 6 A" 393 264 -129 1.488
FOOF Perfluoroperoxide 1 A 1210 898 -312 1.348
PF3 Phosphorus trifluoride 2 A1 487 351 -136 1.386
PF3 Phosphorus trifluoride 4 E 344 247 -97 1.391
SF4 Sulfur tetrafluoride 3 A1 532 374 -158 1.423
SF4 Sulfur tetrafluoride 4 A1 228 91 -137 2.509
SF4 Sulfur tetrafluoride 7 B1 353 277 -76 1.274
SiF4 Silicon tetrafluoride 2 E 268 203 -65 1.320
SeF6 Selenium hexafluoride 4 T1u 437 328 -109 1.330
SeF6 Selenium hexafluoride 5 T2g 405 298 -107 1.360
SeF6 Selenium hexafluoride 6 T2u 264 190 -74 1.388
HSO3F Fluorosulfonic acid 2 A 1486 1127 -359 1.318
HSO3F Fluorosulfonic acid 3 A 1243 970 -273 1.281
HSO3F Fluorosulfonic acid 4 A 1150 869 -281 1.324
HSO3F Fluorosulfonic acid 5 A 896 689 -207 1.300
HSO3F Fluorosulfonic acid 6 A 823 631 -192 1.304
HSO3F Fluorosulfonic acid 7 A 562 345 -217 1.628
HSO3F Fluorosulfonic acid 8 A 551 326 -225 1.692
HSO3F Fluorosulfonic acid 9 A 518 323 -195 1.603
HSO3F Fluorosulfonic acid 10 A 409 264 -145 1.550
HSO3F Fluorosulfonic acid 11 A 390 223 -167 1.748
HSO3F Fluorosulfonic acid 12 A 266 151 -115 1.760
BrF5 bromine pentafluoride 3 A1 369 280 -89 1.319
BrF5 bromine pentafluoride 4 B1 312 226 -86 1.383
BrF5 bromine pentafluoride 6 B2 281 181 -100 1.557
BrF5 bromine pentafluoride 8 E 415 310 -105 1.338
BrF5 bromine pentafluoride 9 E 237 162 -75 1.461
ClF3 Chlorine trifluoride 3 A1 328 216 -112 1.519
ClF3 Chlorine trifluoride 4 B1 328 231 -97 1.423
ClF3 Chlorine trifluoride 6 B2 442 298 -144 1.485
SO2Cl2 Sulfuryl chloride 1 A1 1205 839 -366 1.436
SO2Cl2 Sulfuryl chloride 2 A1 577 398 -179 1.448
SO2Cl2 Sulfuryl chloride 3 A1 408 262 -146 1.556
SO2Cl2 Sulfuryl chloride 4 A1 218 126 -92 1.726
SO2Cl2 Sulfuryl chloride 5 A2 282 169 -113 1.669
SO2Cl2 Sulfuryl chloride 6 B1 586 409 -177 1.434
SO2Cl2 Sulfuryl chloride 7 B1 388 239 -149 1.625
SO2Cl2 Sulfuryl chloride 8 B2 1434 982 -452 1.460
SO2Cl2 Sulfuryl chloride 9 B2 362 223 -139 1.625
ZnCN Zinc monocyanide 3 Π 212 149 -63 1.421
N2O Nitrous oxide 3 Π 596 443 -153 1.346
S2Cl2 Disulfur dichloride 3 A 202 155 -47 1.302
S2Cl2 Disulfur dichloride 4 A 95 75 -20 1.270
S2Cl2 Disulfur dichloride 6 B 244 182 -62 1.340
Cl3PO Phosphoryl chloride 1 A1 1322 1016 -306 1.301
Cl3PO Phosphoryl chloride 2 A1 481 368 -113 1.308
Cl3PO Phosphoryl chloride 3 A1 266 196 -70 1.358
Cl3PO Phosphoryl chloride 4 E 590 458 -132 1.288
Cl3PO Phosphoryl chloride 5 E 333 241 -92 1.382
Cl3PO Phosphoryl chloride 6 E 187 135 -52 1.382
SiCl4 Silane, tetrachloro- 2 E 150 117 -33 1.278
PCl5 Phosphorus pentachloride 1 A1' 395 305 -90 1.294
PCl5 Phosphorus pentachloride 2 A1' 370 238 -132 1.553
PCl5 Phosphorus pentachloride 4 A2" 299 229 -70 1.305
PCl5 Phosphorus pentachloride 5 E' 592 460 -132 1.287
PCl5 Phosphorus pentachloride 6 E' 273 200 -73 1.364
PCl5 Phosphorus pentachloride 7 E' 100 64 -36 1.562
PCl5 Phosphorus pentachloride 8 E" 261 195 -66 1.340
OClO Chlorine dioxide 1 A1 946 684 -261 1.382
OClO Chlorine dioxide 2 A1 448 287 -161 1.562
OClO Chlorine dioxide 3 B2 1110 724 -386 1.532
S8 Octasulfur 2 A1 218 170 -48 1.281
S8 Octasulfur 8 E2 152 118 -34 1.287
S8 Octasulfur 11 E3 248 194 -54 1.280
N2O3 Dinitrogen trioxide 9 A" 63 140 77 0.451
SCl2 Sulfur dichloride 2 A1 208 154 -54 1.354
SF5 Sulfur pentafluoride 3 A1 554 290 -263 1.907
SF5 Sulfur pentafluoride 8 E 525 302 -223 1.740
SF5 Sulfur pentafluoride 9 E 387 195 -193 1.991
C3 carbon trimer 3 Πu 63 197 133 0.323
MgOH magnesium hydroxide 3 Π 188 346 158 0.543
CaOH Calcium monohydroxide 2 Σ 353 573 220 0.616
CaOH Calcium monohydroxide 3 Π 609 455 -154 1.338
S3- Sulfur trimer anion 3 B2 594 465 -129 1.277
S3 Sulfur trimer 2 A1 281 204 -77 1.378
S3 Sulfur trimer 3 B2 680 536 -144 1.270
TiO2 Titanium dioxide 1 A1 959 330 -629 2.908
F3PO Phosphoryl fluoride 1 A1 1417 1109 -308 1.278
F3PO Phosphoryl fluoride 2 A1 873 688 -185 1.268
F3PO Phosphoryl fluoride 3 A1 472 345 -127 1.370
F3PO Phosphoryl fluoride 5 E 482 327 -155 1.476
F3PO Phosphoryl fluoride 6 E 336 226 -110 1.484
ND3 Ammonia-d3 2 A1 748 294 -454 2.542
SiCl2 Dichlorosilylene 2 A1 201 153 -48 1.311
KrF2 Krypton difluoride 3 Πu 235 177 -58 1.325
SiH- silicon monohydride anion 1 Σ 2175 1619 -556 1.343
SF5Cl sulfur chloropentafluoride 3 A1 602 419 -183 1.438
SF5Cl sulfur chloropentafluoride 4 A1 402 288 -114 1.395
SF5Cl sulfur chloropentafluoride 5 B1 625 306 -319 2.040
SF5Cl sulfur chloropentafluoride 7 B2 505 214 -291 2.359
SF5Cl sulfur chloropentafluoride 9 E 579 361 -218 1.604
SF5Cl sulfur chloropentafluoride 10 E 441 270 -171 1.633
SF5Cl sulfur chloropentafluoride 11 E 397 165 -232 2.401
HOClO Chlorous acid 3 A 978 721 -257 1.356
H3O+ hydronium cation 2 A1 954 610 -345 1.566
ZnH2 Zinc hydride 3 Πu 633 486 -146 1.300
C2H4O4 Formic acid dimer 13 Au 1050 89 -961 11.823
ClONO2 Chlorine nitrate 7 A' 273 213 -61 1.286
SiF3 Silicon trifluoride radical 4 E 290 221 -69 1.314
ClOO chloroperoxy radical 2 A' 414 219 -195 1.891
ClOO chloroperoxy radical 3 A' 201 102 -99 1.966
AsCl Arsenic monochloride 1 Σ 443 345 -98 1.284
SSO Disulfur monoxide 1 A' 1166 893 -273 1.306
SSO Disulfur monoxide 2 A' 679 530 -149 1.281
SSO Disulfur monoxide 3 A' 380 282 -98 1.345
OBrO OBrO 3 B2 849 642 -206 1.322
H2POH Phosphinous acid 9 A" 375 239 -136 1.570
Mg2 Magnesium diatomic 1 Σg 51 75 24 0.682
ClOF3 Chlorine trifluoride oxide 1 A' 1222 798 -424 1.532
ClOF3 Chlorine trifluoride oxide 4 A' 482 300 -182 1.607
ClOF3 Chlorine trifluoride oxide 5 A' 319 199 -120 1.605
ClOF3 Chlorine trifluoride oxide 6 A' 224 124 -100 1.802
ClOF3 Chlorine trifluoride oxide 8 A" 499 307 -192 1.623
ClOF3 Chlorine trifluoride oxide 9 A" 412 259 -153 1.588
ZnCH3 Zinc monomethyl 6 E 315 622 307 0.507
ClONO chlorine nitrite 5 A' 270 181 -89 1.495
CH3BO Borane, methyloxo- 7 E 897 1429 532 0.628