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
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
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
C2H2O2 Ethanedial 7 torsion Au 127 193 66 0.658
CH2N4 1H-Tetrazole 11 A' 925 729 -196 1.268
C2N2 Cyanogen 4 Πg 503 759 256 0.663
HCNO fulminic acid 5 torsion Π 224 523 299 0.429
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.302
LiOH lithium hydroxide 3 Π 257 393 136 0.653
SiF2+ Silicon difluoride cation 2 A1 350 270 -80 1.294
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
HNCS Isothiocyanic acid 4 A' 615 494 -121 1.245
HNCS Isothiocyanic acid 5 A' 469 360 -110 1.305
CH2Cl chloromethyl radical 4 B1 402 178 -224 2.259
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
BCl3+ Boron Trichloride cation 3 E' 1104 784 -320 1.408
N2O4 Dinitrogen tetroxide 9 B2u 265 159 -106 1.667
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
NI3 Nitrogen triiodide 3 E 354 513 159 0.689
BF3+ boron trifluoride cation 5 B2 1791 796 -995 2.249
XeF4 Xenon tetrafluoride 5 B2u 216 165 -51 1.309
H3O+ hydronium cation 2 A1 954 389 -565 2.451
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.650
NH4 Ammonium radical 2 E 1581 1221 -360 1.294
CH3SO2NH2 methanesulfonamide 11 A' 689 481 -208 1.432
CH3SO2NH2 methanesulfonamide 13 A' 493 384 -109 1.285
HCCN cyanomethylene 4 Π 383 575 192 0.666
HCCN cyanomethylene 5 Π 129 333 204 0.387
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
FCO+ Carbonyl fluoride cation 3 Π 650 495 -155 1.314
CFCl2 dichlorofluoromethyl radical 2 A' 747 523 -224 1.430
OPCl Phosphorus oxychloride 2 A' 308 459 151 0.671
OPCl Phosphorus oxychloride 3 A' 492 284 -208 1.735
Na2 Sodium diatomic 1 Σg 158 98 -60 1.609
Mg2 Magnesium diatomic 1 Σg 48 108 60 0.442
CHFCl Chlorofluoromethyl radical 6 A 540 361 -179 1.498
H2CS- thioformaldehyde anion 4 B1 450 145 -305 3.108
C6H6 Benzvalene 10 A1 996 777 -219 1.282
C2H3NO Nitrosoethylene 11 A' 490 309 -181 1.587
C2H4F2 1,2-difluoroethane 18 Bu 295 211 -84 1.399
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
BrOO Bromine dioxide 1 A' 1487 1060 -427 1.402
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 685 -2394 4.498
ONONO Nitrosyl nitrite 6 B1 140 109 -31 1.286
ONONO Nitrosyl nitrite 9 B2 380 574 194 0.662
C3O2 Carbon suboxide 7 Πu 61 148 87 0.411
C3H6O Oxetane 18 B1 90 68 -21 1.312
C3H6O Oxetane 23 B2 1228 937 -291 1.310
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 978 -413 1.422
CHF2CH2F Ethane, 1,1,2-trifluoro 17 A 247 197 -50 1.252
C2H2N2O Furazan 15 B2 888 713 -175 1.245
C3F6 hexafluoropropene 13 A' 289 226 -63 1.279
C3F6 hexafluoropropene 21 A" 60 12 -48 5.051
C3H6O 2-Propen-1-ol 22 A 377 292 -86 1.293
C3H6O 2-Propen-1-ol 24 A 188 100 -88 1.885
CH3SCH3+ dimethyl sulfide cation 15 B1 172 121 -51 1.423
C2H6O2S Dimethyl sulfone 13 A2 326 257 -69 1.270
C2H6O2S Dimethyl sulfone 20 B1 262 210 -52 1.245
CH3OH Methyl alcohol 12 torsion A" 200 374 174 0.535
NO2 Nitrogen dioxide 3 B2 1618 1252 -366 1.292
NHF2 difluoramine 4 A' 500 389 -111 1.285
C3O Tricarbon monoxide 5 Π 109 192 83 0.569
S3 Sulfur trimer 2 A1 281 573 292 0.490
SiH2D2 silane-d2 6 B1 2183 1604 -579 1.361
SiH2D2 silane-d2 8 B2 1601 2219 618 0.722
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
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
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
H2POH Phosphinous acid 9 A" 375 215 -161 1.747
ClOF3 Chlorine trifluoride oxide 5 A' 319 255 -64 1.250
ClOF3 Chlorine trifluoride oxide 6 A' 224 179 -45 1.251
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
ClONO chlorine nitrite 5 A' 270 207 -63 1.306