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
C2H6O2S Dimethyl sulfone 20 B1 262 202 -60 1.297
CH3SCH3+ dimethyl sulfide cation 15 B1 172 107 -65 1.611
C3H6O 2-Propen-1-ol 24 A 188 115 -73 1.639
C3F6 hexafluoropropene 21 A" 60 32 -28 1.864
HCNO fulminic acid 5 torsion Π 224 -154 -378 -1.454
C6H4F2 1,4-difluorobenzene 16 B2g 692 529 -163 1.308
H2CS- thioformaldehyde anion 4 B1 450 193 -257 2.329
CaO Calcium monoxide 1 Σ 723 553 -169 1.306
SiF2+ Silicon difluoride cation 2 A1 350 254 -96 1.380
CFCl2 dichlorofluoromethyl radical 2 A' 747 574 -173 1.300
C2H Ethynyl radical 3 torsion Π 372 -252 -623 -1.476
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
CH2OH Hydroxymethyl radical 9 torsion A 234 401 167 0.584
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.327
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 272 -65 1.240
C6H6 Benzvalene 10 A1 996 738 -258 1.350
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.308
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 652 -2427 4.722
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
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 986 -405 1.411
C2H2N2O Furazan 15 B2 888 729 -159 1.219
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
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 75 -16 1.221
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 566 -121 1.215
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 96 -26 1.271
C2Br4 tetrabromoethene 4 Au 66 53 -13 1.245
CH3OH Methyl alcohol 12 torsion A" 200 310 110 0.646
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
Li2O dilithium oxide 3 Πu 112 63 -48 1.767
C3 carbon trimer 3 Πu 63 26 -37 2.405
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
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
ClONO2 Chlorine nitrate 7 A' 273 213 -60 1.280
GeF Germanium monofluoride 1 Σ 809 609 -200 1.328
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
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
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
H2OH2O water dimer 8 A' 103 149 46 0.690
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
SNO Nitrogen oxide sulfide 3 A' 792 502 -291 1.579
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
ClONO chlorine nitrite 4 A' 406 298 -108 1.363
ClONO chlorine nitrite 5 A' 270 151 -119 1.790
C2H3NO Nitrosoethylene 11 A' 490 333 -157 1.472
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
H2POH Phosphinous acid 9 A" 375 235 -140 1.595
B2H6 Diborane 14 B2u 369 301 -68 1.227
H3O+ hydronium cation 2 A1 954 780 -175 1.224
SeF4 Selenium tetrafluoride 7 B1 250 202 -48 1.236
C4 Carbon tetramer 4 Πg 323 222 -101 1.457
C4 Carbon tetramer 5 Πu 160 130 -30 1.233
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