return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

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 BLYP/aug-cc-pVDZ
Calculated values were scaled by 0.9981.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 184 71 0.615
C4H10O Ethoxy ethane 12 A1 240 189 -51 1.268
C4H10O Ethoxy ethane 20 A2 137 102 -35 1.348
C4H10O Ethoxy ethane 28 B1 126 103 -23 1.218
CH3COOH Acetic acid 18 torsion A" 93 56 -37 1.674
CH3OH Methyl alcohol 12 torsion A" 200 299 99 0.670
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 558 -114 1.205
C2H6O2S Dimethyl sulfone 7 A1 703 575 -128 1.223
C2H6O2S Dimethyl sulfone 8 A1 496 409 -87 1.213
C2H6O2S Dimethyl sulfone 9 A1 294 241 -53 1.218
C2H6O2S Dimethyl sulfone 13 A2 326 256 -70 1.272
C2H6O2S Dimethyl sulfone 19 B1 396 311 -85 1.274
C2H6O2S Dimethyl sulfone 20 B1 262 175 -87 1.501
C2H2 Acetylene 4 Πg 612 476 -136 1.286
C2H2+ acetylene cation 5 Πu 837 676 -161 1.238
CH3SCH3+ dimethyl sulfide cation 15 B1 172 109 -63 1.582
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 223 -53 1.240
CH3COCl Acetyl Chloride 15 torsion A" 166 126 -40 1.319
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.208
C2Br4 tetrabromoethene 4 Au 66 51 -15 1.288
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.253
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 98 -20 1.209
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 70 -21 1.308
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.503
CH3CH2CH2CH3 Butane 8 Ag 1151 809 -342 1.423
CH3CH2CH2CH3 Butane 36 Bu 271 3012 2741 0.090
C5H12 Pentane 23 A2 131 103 -28 1.269
C3H2N2 Malononitrile 6 A1 167 137 -30 1.217
C3F6 hexafluoropropene 21 A" 60 29 -31 2.085
C4H9N Pyrrolidine 36 A" 65 97 32 0.672
C2Cl4 Tetrachloroethylene 4 Au 110 90 -20 1.217
C5H8 Cyclopentene 18 torsion A' 254 114 -140 2.233
C2H2N2O Furazan 15 B2 888 697 -191 1.274
CH3CHFCH3 2-Fluoropropane 27 A" 243 195 -48 1.247
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 945 -446 1.473
F2CCCF2 tetrafluoroallene 11 E 90 62 -28 1.453
C5H12 Propane, 2,2-dimethyl- 12 T1 203 309 106 0.657
C2H3NO3 Oxamic acid 3 A' 2600 3460 860 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.282
C2H3NO3 Oxamic acid 16 A" 984 789 -195 1.248
C2H3NO3 Oxamic acid 17 A" 815 656 -159 1.241
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.466
CH3CCCH3 2-Butyne 16 E" 371 220 -151 1.683
C3H6O Oxetane 12 A2 986 809 -177 1.218
C3H6O Oxetane 18 B1 90 38 -52 2.360
C3H6O Oxetane 23 B2 1228 952 -276 1.290
C3O2 Carbon suboxide 7 Πu 61 -12 -73 -5.109
HCNO fulminic acid 5 torsion Π 224 -284 -508 -0.789
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 655 -2424 4.703
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.230
CH3ONO Methyl nitrite 9 A' 627 490 -137 1.279
CH3ONO Methyl nitrite 15 torsion A" 186 139 -47 1.335
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 96 -21 1.216
C6H6 Benzvalene 10 A1 996 731 -265 1.363
CH2FCH2Cl Ethane, 1-chloro-2-fluoro- 18 torsion A" 138 114 -24 1.214
H2CS- thioformaldehyde anion 4 B1 450 298 -152 1.509
CH2CHSH Ethenethiol 5 A' 1603 3063 1460 0.523
CH2ClCCCl 1,3-dichloropropyne 8 A' 424 338 -86 1.254
CH2ClCCCl 1,3-dichloropropyne 10 A' 89 69 -20 1.289
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 226 -111 1.490
C4N2 2-Butynedinitrile 7 Πg 263 150 -113 1.749
SiF2 Silicon difluoride 2 A1 345 286 -59 1.206
SiF2+ Silicon difluoride cation 2 A1 350 251 -99 1.395
CFCl2 dichlorofluoromethyl radical 2 A' 747 562 -185 1.329
C4H9N Cyclobutylamine 21 A' 174 125 -49 1.395
SF6 Sulfur Hexafluoride 1 A1g 774 631 -143 1.226
SF6 Sulfur Hexafluoride 4 T1u 616 505 -110 1.218
SF6 Sulfur Hexafluoride 5 T2g 525 422 -103 1.243
SF6 Sulfur Hexafluoride 6 T2u 347 284 -63 1.223
CH2OH Hydroxymethyl radical 9 torsion A 234 394 160 0.594
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 870 -266 1.306
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 185 -79 1.428
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 110 -248 3.251
C3H3 Propargyl radical 7 B1 490 373 -117 1.314
CH3SO2NH2 methanesulfonamide 12 A' 533 426 -107 1.253
CH3SO2NH2 methanesulfonamide 13 A' 493 401 -92 1.230
CH3SO2NH2 methanesulfonamide 14 A' 318 260 -58 1.224
CH3SO2NH2 methanesulfonamide 21 A" 429 339 -90 1.266
CHCl2 dichloromethyl radical 4 A' 190 287 97 0.663
C4H6 Methylenecyclopropane 17 B1 360 256 -104 1.405
CH2Cl chloromethyl radical 4 B1 402 209 -193 1.927
SO3 Sulfur trioxide 4 E' 530 436 -94 1.215
ClFO3 Perchloryl fluoride 1 A1 1061 845 -216 1.255
ClFO3 Perchloryl fluoride 2 A1 715 574 -141 1.246
ClFO3 Perchloryl fluoride 3 A1 549 408 -141 1.345
ClFO3 Perchloryl fluoride 4 E 1315 1041 -274 1.263
ClFO3 Perchloryl fluoride 5 E 589 444 -145 1.328
ClFO3 Perchloryl fluoride 6 E 405 288 -117 1.406
PF5 Phosphorus pentafluoride 7 torsion E' 174 144 -30 1.204
PF5 Phosphorus pentafluoride 8 E" 520 426 -94 1.222
H2SO4 Sulfuric acid 4 A 831 659 -172 1.261
H2SO4 Sulfuric acid 5 A 548 440 -108 1.246
H2SO4 Sulfuric acid 7 A 379 298 -80 1.269
H2SO4 Sulfuric acid 12 B 882 713 -168 1.236
H2SO4 Sulfuric acid 13 B 558 451 -107 1.238
H2SO4 Sulfuric acid 14 B 506 408 -98 1.239
PCl3 Phosphorus trichloride 4 E 198 161 -37 1.233
PF3 Phosphorus trifluoride 2 A1 487 393 -94 1.239
PF3 Phosphorus trifluoride 4 E 344 280 -64 1.227
SF4 Sulfur tetrafluoride 3 A1 532 409 -123 1.302
SF4 Sulfur tetrafluoride 4 A1 228 176 -52 1.298
SF4 Sulfur tetrafluoride 7 B1 353 270 -83 1.309
SiF4 Silicon tetrafluoride 2 E 268 220 -48 1.218
BrF3 Bromine trifluoride 3 A1 242 175 -67 1.387
BrF3 Bromine trifluoride 6 B2 350 279 -71 1.255
HSO3F Fluorosulfonic acid 5 A 896 722 -174 1.241
HSO3F Fluorosulfonic acid 6 A 823 664 -159 1.239
HSO3F Fluorosulfonic acid 7 A 562 446 -116 1.261
HSO3F Fluorosulfonic acid 8 A 551 432 -119 1.275
HSO3F Fluorosulfonic acid 9 A 518 417 -101 1.241
HSO3F Fluorosulfonic acid 11 A 390 296 -94 1.318
FNO3 Fluorine nitrate 7 A' 303 244 -59 1.242
BrF5 bromine pentafluoride 3 A1 369 274 -95 1.347
BrF5 bromine pentafluoride 4 B1 312 259 -53 1.206
BrF5 bromine pentafluoride 8 E 415 321 -94 1.295
ClF3 Chlorine trifluoride 3 A1 328 214 -114 1.535
ClF3 Chlorine trifluoride 6 B2 442 319 -123 1.386
Cl2O Dichlorine monoxide 3 B2 686 532 -154 1.289
SO2Cl2 Sulfuryl chloride 2 A1 577 476 -101 1.213
SO2Cl2 Sulfuryl chloride 3 A1 408 314 -94 1.298
SO2Cl2 Sulfuryl chloride 4 A1 218 165 -53 1.318
SO2Cl2 Sulfuryl chloride 5 A2 282 223 -59 1.263
SO2Cl2 Sulfuryl chloride 6 B1 586 485 -101 1.208
SO2Cl2 Sulfuryl chloride 7 B1 388 299 -89 1.299
SO2Cl2 Sulfuryl chloride 9 B2 362 295 -67 1.228
ClSSCl Disulfur dichloride 2 A 466 377 -89 1.236
ClSSCl Disulfur dichloride 5 B 461 364 -97 1.266
NCl3 nitrogen trichloride 3 E 642 494 -148 1.299
PCl5 Phosphorus pentachloride 5 E' 592 486 -106 1.218
PCl5 Phosphorus pentachloride 7 E' 100 73 -27 1.371
PCl5 Phosphorus pentachloride 8 E" 282 230 -52 1.224
OClO- Chlorine dioxide anion 2 A1 418 296 -122 1.411
OClO Chlorine dioxide 2 A1 448 365 -83 1.226
OClO Chlorine dioxide 3 B2 1110 885 -225 1.254
BCl3+ Boron Trichloride cation 3 E' 1104 823 -281 1.341
S8 Octasulfur 3 B1 411 279 -132 1.476
S8 Octasulfur 10 E3 437 331 -106 1.319
N2O4 Dinitrogen tetroxide 9 B2u 265 168 -97 1.574
SiC2 Silicon dicarbide 3 B2 196 -114 -310 -1.726
C3 carbon trimer 3 Πu 63 -145 -208 -0.438
C4 Carbon tetramer 4 Πg 323 -204 -527 -1.585
C4 Carbon tetramer 5 Πu 160 116 -44 1.375
ClOOCl Dichlorine dioxide 1 A 750 1101 351 0.682
ClOOCl Dichlorine dioxide 5 B 653 509 -144 1.284
ClOOCl Dichlorine dioxide 6 B 419 340 -79 1.232
S3 Sulfur trimer 2 A1 281 535 254 0.525
SeF4 Selenium tetrafluoride 3 A1 361 290 -71 1.243
SeF4 Selenium tetrafluoride 7 B1 250 191 -59 1.306
SeF4 Selenium tetrafluoride 9 B2 409 327 -82 1.250
F3PO Phosphoryl fluoride 5 E 482 388 -94 1.241
F3PO Phosphoryl fluoride 6 E 336 270 -66 1.244
SF2 sulfur difluoride 2 A1 355 292 -63 1.217
PF2 Phosphorus difluoride 2 A1 366 297 -69 1.231
Br3- tribromide anion 2 Σu 214 175 -39 1.221
SiF3 Silicon trifluoride radical 4 E 290 240 -50 1.210
GeF Germanium monofluoride 1 Σ 809 599 -210 1.350
BH3PH3 borane phosphine 12 E 447 355 -92 1.258
AlCN Aluminum monocyanide 3 Π 132 102 -30 1.295
B5H9 pentaborane9 13 B1 240 610 370 0.393
B5H9 pentaborane9 16 B2 1036 773 -263 1.340
B5H9 pentaborane9 18 B2 600 449 -151 1.337
B5H9 pentaborane9 22 E 1409 1038 -371 1.357
OPCl Phosphorus oxychloride 2 A' 308 443 135 0.695
OPCl Phosphorus oxychloride 3 A' 492 265 -227 1.855
H2OH2O water dimer 8 A' 103 154 51 0.667
H2OH2O water dimer 11 A" 108 156 48 0.693
ClOF3 Chlorine trifluoride oxide 2 A' 694 568 -126 1.221
ClOF3 Chlorine trifluoride oxide 4 A' 482 354 -128 1.360
ClOF3 Chlorine trifluoride oxide 5 A' 319 225 -94 1.416
ClOF3 Chlorine trifluoride oxide 6 A' 224 157 -67 1.426
ClOF3 Chlorine trifluoride oxide 8 A" 499 389 -110 1.282
ClOF3 Chlorine trifluoride oxide 9 A" 412 281 -131 1.466
CHFCl Chlorofluoromethyl radical 6 A 540 380 -160 1.422
NH2NN+ hydrazoic acid, protonated 6 A' 489 331 -158 1.475
H2CNCN cyanamide, methylene 3 A' 2208 2981 773 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2170 549 0.747
C2H3NO Nitrosoethylene 11 A' 490 338 -152 1.451
SNO Nitrogen oxide sulfide 3 A' 792 490 -302 1.616
ONNO NO dimer 2 A1 239 368 129 0.650
ONNO NO dimer 3 A1 135 253 118 0.532
ONNO NO dimer 4 torsion A2 117 223 106 0.524
ONNO NO dimer 6 B2 429 640 211 0.671
AlNC Aluminum isocyanide 3 Π 100 72 -28 1.391
ClONO chlorine nitrite 4 A' 406 291 -115 1.395
ClONO chlorine nitrite 5 A' 270 150 -120 1.795
ZnCN Zinc monocyanide 3 Π 212 152 -60 1.393
NSO sulfinyl amidogen 3 A' 300 241 -59 1.243