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 PBEPBE/TZVP
Calculated values were scaled by 0.9888.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 310 110 0.646
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.297
CH3SCH3+ dimethyl sulfide cation 15 B1 172 107 -65 1.611
C2Br4 tetrabromoethene 4 Au 66 53 -13 1.245
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 566 -121 1.215
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.271
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 75 -16 1.221
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.513
CH3CH2CH2CH3 Butane 8 Ag 1151 814 -337 1.414
CH3CH2CH2CH3 Butane 36 Bu 271 3004 2733 0.090
C3H6O 2-Propen-1-ol 24 A 188 115 -73 1.639
C3F6 hexafluoropropene 21 A" 60 32 -28 1.864
C2H2N2O Furazan 15 B2 888 729 -159 1.219
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 986 -405 1.411
C3H6O Oxetane 12 A2 986 812 -174 1.214
C3H6O Oxetane 18 B1 90 51 -38 1.747
C3H6O Oxetane 23 B2 1228 985 -243 1.246
HCNO fulminic acid 5 torsion Π 224 -154 -378 -1.454
C6H4F2 1,4-difluorobenzene 16 B2g 692 529 -163 1.308
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 652 -2427 4.722
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.308
C6H6 Benzvalene 10 A1 996 738 -258 1.350
H2CS- thioformaldehyde anion 4 B1 450 193 -257 2.329
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 272 -65 1.240
CaO Calcium monoxide 1 Σ 723 553 -169 1.306
SiF2+ Silicon difluoride cation 2 A1 350 254 -96 1.380
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
CFCl2 dichlorofluoromethyl radical 2 A' 747 574 -173 1.300
C2H Ethynyl radical 3 torsion Π 372 -252 -623 -1.476
CH2OH Hydroxymethyl radical 9 torsion A 234 401 167 0.584
HCCN cyanomethylene 5 Π 129 -255 -384 -0.505
SO2F2 Sulfuryl fluoride 4 A1 385 316 -69 1.217
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
CH2Cl chloromethyl radical 4 B1 402 226 -176 1.782
HClO4 perchloric acid 7 A' 548 443 -105 1.238
HClO4 perchloric acid 8 A' 405 332 -73 1.220
BF3+ boron trifluoride cation 5 B2 1791 1137 -653 1.574
PF5 Phosphorus pentafluoride 7 torsion E' 174 142 -32 1.223
MgF2 Magnesium fluoride 3 Πu 165 132 -33 1.255
F2SO Thionyl Fluoride 4 A' 378 297 -80 1.270
SF4 Sulfur tetrafluoride 3 A1 532 432 -100 1.231
SF4 Sulfur tetrafluoride 4 A1 228 186 -42 1.225
SF4 Sulfur tetrafluoride 7 B1 353 284 -69 1.244
CaBr2 Calcium dibromide 3 Πu 72 47 -25 1.534
ClF3 Chlorine trifluoride 3 A1 328 233 -95 1.408
ClF3 Chlorine trifluoride 6 B2 442 341 -101 1.296
NCl3 nitrogen trichloride 3 E 642 519 -123 1.237
OClO- Chlorine dioxide anion 2 A1 418 310 -108 1.349
BCl3+ Boron Trichloride cation 3 E' 1104 844 -260 1.308
N2O4 Dinitrogen tetroxide 9 B2u 265 194 -71 1.369
SF5 Sulfur pentafluoride 3 A1 554 421 -133 1.315
SF5 Sulfur pentafluoride 8 E 525 420 -104 1.248
SF5 Sulfur pentafluoride 9 E 387 294 -93 1.317
Li2O dilithium oxide 3 Πu 112 63 -48 1.767
C3 carbon trimer 3 Πu 63 26 -37 2.405
C4 Carbon tetramer 4 Πg 323 222 -101 1.457
C4 Carbon tetramer 5 Πu 160 130 -30 1.233
ClOOCl Dichlorine dioxide 1 A 750 1126 376 0.666
ClOOCl Dichlorine dioxide 5 B 653 518 -135 1.262
S3 Sulfur trimer 2 A1 281 555 274 0.506
SeF4 Selenium tetrafluoride 7 B1 250 202 -48 1.236
SiH2D2 silane-d2 6 B1 2183 1556 -627 1.403
SiH2D2 silane-d2 8 B2 1601 2154 553 0.743
SiH2D2 silane-d2 9 B2 862 691 -171 1.247
HSSSH trisulfane 5 A' 240 190 -50 1.261
H3O+ hydronium cation 2 A1 954 780 -175 1.224
ClONO2 Chlorine nitrate 7 A' 273 213 -60 1.280
GeF Germanium monofluoride 1 Σ 809 609 -200 1.328
CaS Calcium sulfide 1 Σ 459 353 -106 1.299
OPCl Phosphorus oxychloride 2 A' 308 464 156 0.664
OPCl Phosphorus oxychloride 3 A' 492 279 -213 1.761
H2POH Phosphinous acid 9 A" 375 235 -140 1.595
Mg2 Magnesium diatomic 1 Σg 48 76 28 0.628
ClOF3 Chlorine trifluoride oxide 4 A' 482 373 -109 1.291
ClOF3 Chlorine trifluoride oxide 5 A' 319 233 -86 1.367
ClOF3 Chlorine trifluoride oxide 6 A' 224 168 -56 1.334
ClOF3 Chlorine trifluoride oxide 8 A" 499 407 -92 1.225
ClOF3 Chlorine trifluoride oxide 9 A" 412 305 -107 1.349
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.380
BrONO2 Bromine nitrate 5 A' 564 461 -103 1.222
C2H3NO Nitrosoethylene 11 A' 490 333 -157 1.472
SNO Nitrogen oxide sulfide 3 A' 792 502 -291 1.579
ClONO chlorine nitrite 4 A' 406 298 -108 1.363
ClONO chlorine nitrite 5 A' 270 151 -119 1.790
ONNO NO dimer 2 A1 239 378 139 0.632
ONNO NO dimer 3 A1 135 259 124 0.520
ONNO NO dimer 4 torsion A2 117 228 111 0.513
ONNO NO dimer 6 B2 429 652 222 0.659
H2CNCN cyanamide, methylene 3 A' 2208 2957 749 0.747
H2CNCN cyanamide, methylene 4 A' 1621 2189 568 0.741
NH2NN+ hydrazoic acid, protonated 6 A' 489 28 -461 17.183
H2OH2O water dimer 8 A' 103 149 46 0.690
B5H9 pentaborane9 13 B1 240 602 362 0.399
B5H9 pentaborane9 16 B2 1036 771 -265 1.343
B5H9 pentaborane9 18 B2 600 475 -125 1.262
B5H9 pentaborane9 22 E 1409 1022 -387 1.378
B2H6 Diborane 14 B2u 369 301 -68 1.227
B4H10 Tetraborane(10) 7 A1 1145 937 -208 1.223
B4H10 Tetraborane(10) 10 A1 827 645 -182 1.282
B4H10 Tetraborane(10) 11 A1 785 578 -207 1.358
B4H10 Tetraborane(10) 12 A1 559 199 -360 2.812
B4H10 Tetraborane(10) 19 A2 662 403 -259 1.643
B4H10 Tetraborane(10) 36 B2 236 340 104 0.693