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 TPSSh/3-21G*
Calculated values were scaled by 0.9657.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 374 174 0.535
C2H6O2S Dimethyl sulfone 13 A2 326 257 -69 1.270
C2H6O2S Dimethyl sulfone 20 B1 262 210 -52 1.245
CH2I2 Diiodomethane 3 A1 704 475 -229 1.481
CH2I2 Diiodomethane 4 A1 285 108 -177 2.640
CH2I2 Diiodomethane 7 B1 896 704 -192 1.273
CH2I2 Diiodomethane 9 B2 738 565 -173 1.306
CH3SCH3+ dimethyl sulfide cation 15 B1 172 121 -51 1.423
CH3CH2CH2CH3 Butane 5 Ag 1442 406 -1036 3.549
CH3CH2CH2CH3 Butane 8 Ag 1151 807 -344 1.426
CH3CH2CH2CH3 Butane 30 Bu 1461 2935 1474 0.498
CH3CH2CH2CH3 Butane 35 Bu 964 2998 2034 0.322
C3H6O 2-Propen-1-ol 22 A 377 292 -86 1.293
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.885
C2H2O2 Ethanedial 7 torsion Au 127 193 66 0.658
C3F6 hexafluoropropene 13 A' 289 226 -63 1.279
C3F6 hexafluoropropene 21 A" 60 12 -48 5.051
C2H2N2O Furazan 15 B2 888 713 -175 1.245
CH2N4 1H-Tetrazole 11 A' 925 729 -196 1.268
CHF2CH2F Ethane, 1,1,2-trifluoro 17 A 247 197 -50 1.252
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 978 -413 1.422
C2N2 Cyanogen 4 Πg 503 759 256 0.663
C3H6O Oxetane 18 B1 90 68 -21 1.312
C3H6O Oxetane 23 B2 1228 937 -291 1.310
C3O2 Carbon suboxide 7 Πu 61 148 87 0.411
HCNO fulminic acid 5 torsion Π 224 523 299 0.429
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 685 -2394 4.498
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.302
C2H4F2 1,2-difluoroethane 18 Bu 295 211 -84 1.399
C6H6 Benzvalene 10 A1 996 777 -219 1.282
H2CS- thioformaldehyde anion 4 B1 450 145 -305 3.108
LiOH lithium hydroxide 3 Π 257 393 136 0.653
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.294
CFCl2 dichlorofluoromethyl radical 2 A' 747 523 -224 1.430
FCO+ Carbonyl fluoride cation 3 Π 650 495 -155 1.314
CH3 Methyl radical 2 torsion A2" 606 454 -153 1.336
CH2OH Hydroxymethyl radical 9 torsion A 234 439 205 0.533
ClCO carbonyl monochloride 3 A' 335 254 -80 1.315
HCCN cyanomethylene 4 Π 383 575 192 0.666
HCCN cyanomethylene 5 Π 129 333 204 0.387
HNCS Isothiocyanic acid 4 A' 615 494 -121 1.245
HNCS Isothiocyanic acid 5 A' 469 360 -110 1.305
CH3SO2NH2 methanesulfonamide 11 A' 689 481 -208 1.432
CH3SO2NH2 methanesulfonamide 13 A' 493 384 -109 1.285
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
CH2Cl chloromethyl radical 4 B1 402 178 -224 2.259
BF3+ boron trifluoride cation 5 B2 1791 796 -995 2.249
HNO3 Nitric acid 7 A' 579 456 -123 1.271
H2O2 Hydrogen peroxide 4 torsion A 371 84 -287 4.440
O2+ diatomic oxygen cation 1 Σg 1873 1376 -497 1.361
HN3+ Hydrazoic acid cation 4 A' 850 549 -301 1.547
NF3 Nitrogen trifluoride 2 A1 647 504 -143 1.284
NF3 Nitrogen trifluoride 4 E 492 369 -123 1.335
BeBr2 Beryllium bromide 3 Πu 207 339 132 0.611
FNO Nitrosyl fluoride 1 A' 1844 1448 -396 1.274
CaBr2 Calcium dibromide 3 Πu 72 132 60 0.546
ClF3 Chlorine trifluoride 3 A1 328 251 -77 1.305
ClF3 Chlorine trifluoride 6 B2 442 326 -116 1.355
HeH+ Helium hydride cation 1 Σ 2911 2153 -758 1.352
NCl3 nitrogen trichloride 3 E 642 515 -127 1.246
O3 Ozone 2 A1 705 539 -166 1.308
OClO- Chlorine dioxide anion 1 A1 790 617 -173 1.281
OClO- Chlorine dioxide anion 2 A1 418 320 -98 1.307
NO2 Nitrogen dioxide 3 B2 1618 1252 -366 1.292
BCl3+ Boron Trichloride cation 3 E' 1104 784 -320 1.408
NHF2 difluoramine 4 A' 500 389 -111 1.285
N2O4 Dinitrogen tetroxide 9 B2u 265 159 -106 1.667
C3O Tricarbon monoxide 5 Π 109 192 83 0.569
AsSe Arsenic monoselenide 1 Σ 280 410 130 0.682
Li2O dilithium oxide 3 Πu 112 54 -58 2.083
C3 carbon trimer 3 Πu 63 140 77 0.451
S3 Sulfur trimer 2 A1 281 573 292 0.490
NI3 Nitrogen triiodide 3 E 354 513 159 0.689
XeF4 Xenon tetrafluoride 5 B2u 216 165 -51 1.309
SiH2D2 silane-d2 6 B1 2183 1604 -579 1.361
SiH2D2 silane-d2 8 B2 1601 2219 618 0.722
H3O+ hydronium cation 2 A1 954 389 -565 2.451
C2H4O4 Formic acid dimer 2 Ag 2949 2067 -882 1.426
C2H4O4 Formic acid dimer 18 Bu 2939 2337 -602 1.258
C2H4O4 Formic acid dimer 24 Bu 268 422 154 0.635
NH4 Ammonium radical 2 E 1581 1221 -360 1.294
B4H10 Tetraborane(10) 11 A1 785 560 -225 1.402
B4H10 Tetraborane(10) 12 A1 559 247 -312 2.261
B4H10 Tetraborane(10) 19 A2 662 388 -274 1.705
B4H10 Tetraborane(10) 36 B2 236 367 131 0.644
AlCN Aluminum monocyanide 3 Π 132 285 153 0.464
B5H9 pentaborane9 13 B1 240 605 365 0.397
B5H9 pentaborane9 16 B2 1036 790 -246 1.311
B5H9 pentaborane9 18 B2 600 448 -152 1.338
B5H9 pentaborane9 22 E 1409 1079 -330 1.306
OPCl Phosphorus oxychloride 2 A' 308 459 151 0.671
OPCl Phosphorus oxychloride 3 A' 492 284 -208 1.735
S2N2 Disulfur dinitride 4 B2u 790 631 -159 1.252
H2OH2O water dimer 6 A' 311 550 239 0.566
H2OH2O water dimer 7 A' 143 296 153 0.483
H2OH2O water dimer 8 A' 103 201 98 0.513
H2OH2O water dimer 10 A" 523 866 343 0.604
H2OH2O water dimer 11 A" 108 221 113 0.488
Na2 Sodium diatomic 1 Σg 158 98 -60 1.609
H2POH Phosphinous acid 9 A" 375 215 -161 1.747
Mg2 Magnesium diatomic 1 Σg 48 108 60 0.442
ClOF3 Chlorine trifluoride oxide 5 A' 319 255 -64 1.250
ClOF3 Chlorine trifluoride oxide 6 A' 224 179 -45 1.251
CHFCl Chlorofluoromethyl radical 6 A 540 361 -179 1.498
C5H6 Propellane 9 A2" 615 480 -135 1.280
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2150 529 0.754
C2H3NO Nitrosoethylene 11 A' 490 309 -181 1.587
SNO Nitrogen oxide sulfide 3 A' 792 450 -343 1.762
ONNO NO dimer 2 A1 239 471 232 0.508
ONNO NO dimer 3 A1 135 301 167 0.446
ONNO NO dimer 4 torsion A2 117 224 107 0.521
ONNO NO dimer 5 B2 1789 1369 -420 1.307
ONNO NO dimer 6 B2 429 668 238 0.643
INO Nitrosyl iodide 1 A' 1785 1407 -378 1.269
INO Nitrosyl iodide 2 A' 216 505 289 0.428
INO Nitrosyl iodide 3 A' 470 257 -213 1.829
SSCl2 Thiothionyl chloride 5 A" 377 300 -77 1.255
AlNC Aluminum isocyanide 3 Π 100 163 63 0.614
ClONO chlorine nitrite 5 A' 270 207 -63 1.306
BrOO Bromine dioxide 1 A' 1487 1060 -427 1.402
ONONO Nitrosyl nitrite 6 B1 140 109 -31 1.286
ONONO Nitrosyl nitrite 9 B2 380 574 194 0.662