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 M06-2X/cc-pVTZ
Calculated values were scaled by 0.9551.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 224 79 0.646
CH3CONH2 Acetamide 20 A 259 128 -131 2.029
CH3COOH Acetic acid 18 torsion A" 93 -114 -207 -0.813
CH3SH+ Methanethiol cation 12 A" 178 139 -39 1.277
CHONH2 formamide 12 torsion A" 289 207 -82 1.397
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 -254 -444 -0.749
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.490
CH3CH2CH2CH3 Butane 8 Ag 1151 820 -331 1.403
CH3CH2CH2CH3 Butane 30 Bu 1461 2921 1460 0.500
CH3CH2CH2CH3 Butane 36 Bu 271 2994 2723 0.091
C3H6O 2-Propen-1-ol 24 A 188 123 -65 1.528
CH2ClCHO chloroacetaldehyde 15 A" 59 158 99 0.374
CH3OCHO methyl formate 18 torsion A" 130 189 59 0.688
C3F6 hexafluoropropene 21 A" 60 43 -17 1.380
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1009 -382 1.378
C3H6O Oxetane 18 B1 90 34 -56 2.649
C3O2 Carbon suboxide 7 Πu 61 -21 -82 -2.929
HCNO fulminic acid 5 torsion Π 224 362 138 0.620
CH3COF Acetyl fluoride 15 torsion A" 123 -62 -185 -1.983
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 685 -2394 4.496
P(CH3)3 trimethylphosphine 22 E 259 181 -78 1.428
C6H6 Benzvalene 10 A1 996 745 -251 1.337
C5H8O Methyl cyclopropyl ketone 35 A" 125 75 -50 1.664
H2CS- thioformaldehyde anion 4 B1 450 258 -192 1.747
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 212 68 0.680
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.334
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 130 -41 1.314
CFCl2 dichlorofluoromethyl radical 2 A' 747 589 -158 1.267
C2H5 Ethyl radical 9 A' 528 412 -116 1.280
CH3 Methyl radical 2 torsion A2" 606 417 -189 1.453
CH2OH Hydroxymethyl radical 9 torsion A 234 392 158 0.597
HCCN cyanomethylene 5 Π 129 -350 -479 -0.369
CHCl2 dichloromethyl radical 4 A' 190 283 93 0.672
C4H6 Methylenecyclopropane 17 B1 360 285 -75 1.263
CH2Cl chloromethyl radical 4 B1 402 -118 -520 -3.401
HClO4 perchloric acid 12 A" 191 109 -82 1.757
BF3+ boron trifluoride cation 5 B2 1791 638 -1153 2.809
FOOF Perfluoroperoxide 5 B 614 894 280 0.686
CaBr2 Calcium dibromide 3 Πu 72 29 -43 2.443
BCl3+ Boron Trichloride cation 3 E' 1104 670 -434 1.647
SiC2 Silicon dicarbide 3 B2 196 57 -139 3.446
S3 Sulfur trimer 2 A1 281 614 333 0.457
H2S2 Disulfane 4 torsion A 417 277 -141 1.508
SiH2D2 silane-d2 6 B1 2183 1543 -640 1.415
SiH2D2 silane-d2 8 B2 1601 2134 533 0.750
H3O+ hydronium cation 2 A1 954 756 -198 1.262
B4H10 Tetraborane(10) 10 A1 827 656 -171 1.261
B4H10 Tetraborane(10) 11 A1 785 567 -218 1.386
B4H10 Tetraborane(10) 12 A1 559 224 -335 2.501
B4H10 Tetraborane(10) 19 A2 662 391 -271 1.692
B4H10 Tetraborane(10) 36 B2 236 350 114 0.675
Cl3- trichloride anion 2 Σu 327 243 -84 1.346
BH3PH3 borane phosphine 12 E 447 355 -92 1.260
B5H9 pentaborane9 13 B1 240 597 357 0.402
B5H9 pentaborane9 16 B2 1036 782 -254 1.325
B5H9 pentaborane9 18 B2 600 472 -128 1.273
B5H9 pentaborane9 22 E 1409 1037 -372 1.359
OPCl Phosphorus oxychloride 2 A' 308 491 183 0.627
OPCl Phosphorus oxychloride 3 A' 492 301 -191 1.636
H2OH2O water dimer 11 A" 108 199 91 0.541
H2OH2O water dimer 12 A" 88 127 39 0.692
F3- trifluoride anion 2 Σu 550 339 -211 1.623
H2POH Phosphinous acid 9 A" 375 225 -151 1.669
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.374
H2CNCN cyanamide, methylene 3 A' 2208 2963 755 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2279 658 0.711
C2H3NO Nitrosoethylene 11 A' 490 342 -148 1.431
SNO Nitrogen oxide sulfide 3 A' 792 483 -310 1.642
ONNO NO dimer 2 A1 239 427 188 0.560
ONNO NO dimer 3 A1 135 354 219 0.380
ONNO NO dimer 4 torsion A2 117 229 112 0.512
ONNO NO dimer 6 B2 429 771 341 0.557