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 PBEPBEultrafine/cc-pVDZ
Calculated values were scaled by 0.9942.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 335 135 0.597
C2H6O2S Dimethyl sulfone 13 A2 326 260 -66 1.255
C2H6O2S Dimethyl sulfone 19 B1 396 319 -77 1.243
C2H6O2S Dimethyl sulfone 20 B1 262 187 -75 1.399
CHONH2 formamide 12 torsion A" 289 70 -219 4.132
CH3SCH3+ dimethyl sulfide cation 15 B1 172 103 -69 1.676
C2Br4 tetrabromoethene 4 Au 66 54 -12 1.220
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.249
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.489
CH3CH2CH2CH3 Butane 8 Ag 1151 824 -327 1.396
CH3CH2CH2CH3 Butane 36 Bu 271 3031 2760 0.089
C3H6O 2-Propen-1-ol 22 A 377 309 -68 1.221
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.705
CHSNH2 thioformamide 12 A" 393 286 -107 1.373
C3F6 hexafluoropropene 13 A' 289 238 -51 1.214
C3F6 hexafluoropropene 21 A" 60 31 -29 1.960
CF3CHF2 pentafluoroethane 18 torsion A" 75 56 -19 1.331
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1023 -368 1.360
C3H6O Oxetane 12 A2 986 807 -179 1.222
C3H6O Oxetane 18 B1 90 25 -64 3.543
C3H6O Oxetane 23 B2 1228 1015 -213 1.210
C3O2 Carbon suboxide 7 Πu 61 95 34 0.643
HCNO fulminic acid 5 torsion Π 224 -277 -501 -0.810
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 647 -2432 4.762
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.305
C6H6 Benzvalene 10 A1 996 735 -261 1.355
H2CS- thioformaldehyde anion 4 B1 450 -172 -622 -2.611
SiF2+ Silicon difluoride cation 2 A1 350 245 -105 1.429
CFCl2 dichlorofluoromethyl radical 2 A' 747 583 -164 1.280
FCO+ Carbonyl fluoride cation 3 Π 650 535 -115 1.215
C2H Ethynyl radical 3 torsion Π 372 -530 -901 -0.701
CH3 Methyl radical 2 torsion A2" 606 455 -152 1.334
CH2OH Hydroxymethyl radical 9 torsion A 234 444 210 0.527
HCCN cyanomethylene 5 Π 129 -233 -362 -0.554
CH3SO2NH2 methanesulfonamide 21 A" 429 350 -79 1.226
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.644
CH2Cl chloromethyl radical 4 B1 402 -46 -448 -8.816
BF3+ boron trifluoride cation 5 B2 1791 1108 -683 1.616
PF5 Phosphorus pentafluoride 7 torsion E' 174 134 -40 1.295
MgF2 Magnesium fluoride 3 Πu 165 136 -29 1.215
F2SO Thionyl Fluoride 4 A' 378 294 -84 1.285
SF4 Sulfur tetrafluoride 3 A1 532 434 -98 1.225
SF4 Sulfur tetrafluoride 4 A1 228 186 -42 1.227
SF4 Sulfur tetrafluoride 7 B1 353 286 -67 1.233
CaBr2 Calcium dibromide 3 Πu 72 16 -56 4.470
ClF3 Chlorine trifluoride 3 A1 328 235 -93 1.397
ClF3 Chlorine trifluoride 6 B2 442 332 -110 1.331
NCl3 nitrogen trichloride 3 E 642 525 -117 1.222
OClO- Chlorine dioxide anion 2 A1 418 306 -112 1.368
BCl3+ Boron Trichloride cation 3 E' 1104 869 -235 1.270
N2O4 Dinitrogen tetroxide 9 B2u 265 187 -78 1.415
SF5 Sulfur pentafluoride 3 A1 554 431 -122 1.284
SF5 Sulfur pentafluoride 8 E 525 424 -101 1.237
SF5 Sulfur pentafluoride 9 E 387 295 -92 1.311
C3O Tricarbon monoxide 5 Π 109 166 57 0.655
C3 carbon trimer 3 Πu 63 93 30 0.681
ClOOCl Dichlorine dioxide 1 A 750 1207 457 0.621
ClOOCl Dichlorine dioxide 5 B 653 527 -126 1.238
S3 Sulfur trimer 2 A1 281 565 284 0.498
SeF4 Selenium tetrafluoride 7 B1 250 204 -46 1.225
HSSSH trisulfane 5 A' 240 192 -48 1.251
C2H4O4 Formic acid dimer 2 Ag 2949 2485 -464 1.187
GeF Germanium monofluoride 1 Σ 809 650 -159 1.244
B4H10 Tetraborane(10) 7 A1 1145 926 -219 1.237
B4H10 Tetraborane(10) 10 A1 827 636 -191 1.301
B4H10 Tetraborane(10) 11 A1 785 569 -216 1.380
B4H10 Tetraborane(10) 12 A1 559 211 -348 2.655
B4H10 Tetraborane(10) 19 A2 662 402 -260 1.647
B4H10 Tetraborane(10) 33 B2 1064 875 -189 1.215
B4H10 Tetraborane(10) 36 B2 236 340 104 0.694
BH3PH3 borane phosphine 12 E 447 362 -85 1.234
B2H6 Diborane 14 B2u 369 282 -86 1.306
B5H9 pentaborane9 13 B1 240 586 346 0.409
B5H9 pentaborane9 16 B2 1036 760 -276 1.364
B5H9 pentaborane9 18 B2 600 465 -135 1.292
B5H9 pentaborane9 22 E 1409 994 -415 1.417
OPCl Phosphorus oxychloride 2 A' 308 470 162 0.655
OPCl Phosphorus oxychloride 3 A' 492 279 -213 1.764
H2OH2O water dimer 7 A' 143 226 83 0.632
H2OH2O water dimer 11 A" 108 198 90 0.545
H2OH2O water dimer 12 A" 88 -140 -228 -0.629
H2POH Phosphinous acid 9 A" 375 222 -153 1.688
Mg2 Magnesium diatomic 1 Σg 48 104 56 0.462
ClOF3 Chlorine trifluoride oxide 4 A' 482 380 -102 1.268
ClOF3 Chlorine trifluoride oxide 5 A' 319 245 -74 1.303
ClOF3 Chlorine trifluoride oxide 6 A' 224 170 -54 1.316
ClOF3 Chlorine trifluoride oxide 9 A" 412 312 -100 1.322
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.383
NH2NN+ hydrazoic acid, protonated 6 A' 489 347 -142 1.411
H2CNCN cyanamide, methylene 3 A' 2208 2975 767 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2200 579 0.737
C2H3NO Nitrosoethylene 11 A' 490 323 -167 1.519
SNO Nitrogen oxide sulfide 3 A' 792 499 -293 1.588
ONNO NO dimer 2 A1 239 392 152 0.611
ONNO NO dimer 3 A1 135 298 164 0.451
ONNO NO dimer 4 torsion A2 117 245 128 0.478
ONNO NO dimer 6 B2 429 670 241 0.641
AlNC Aluminum isocyanide 3 Π 100 66 -34 1.525
ClONO chlorine nitrite 4 A' 406 328 -78 1.237
ClONO chlorine nitrite 5 A' 270 158 -112 1.712