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/6-31G**
Calculated values were scaled by 0.9504.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 297 97 0.673
CHONH2 formamide 12 torsion A" 289 206 -83 1.403
CH3SCH3+ dimethyl sulfide cation 15 B1 172 134 -38 1.283
C(CH3)3SH 2-Propanethiol, 2-methyl- 39 A" 190 -262 -452 -0.724
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.514
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.406
CH3CH2CH2CH3 Butane 30 Bu 1461 2919 1458 0.501
CH3CH2CH2CH3 Butane 36 Bu 271 3000 2729 0.090
C3H6O 2-Propen-1-ol 24 A 188 119 -69 1.582
CH2ClCHO chloroacetaldehyde 15 torsion A 27 53 26 0.509
CH2ClCHO chloroacetaldehyde 15 A" 59 155 96 0.381
C3F6 hexafluoropropene 21 A" 60 -11 -71 -5.396
KCN Potassium cyanide 3 A' 139 202 63 0.688
CF3CHF2 pentafluoroethane 18 torsion A" 75 54 -21 1.398
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1012 -379 1.374
C3O2 Carbon suboxide 7 Πu 61 111 50 0.552
HCNO fulminic acid 5 torsion Π 224 382 158 0.587
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 692 -2387 4.452
P(CH3)3 trimethylphosphine 22 E 259 182 -77 1.425
C6H6 Benzvalene 10 A1 996 746 -250 1.335
H2CS- thioformaldehyde anion 4 B1 450 -81 -531 -5.575
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.349
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 130 -41 1.311
CFCl2 dichlorofluoromethyl radical 2 A' 747 589 -158 1.269
C2H5 Ethyl radical 9 A' 528 411 -117 1.284
CH3 Methyl radical 2 torsion A2" 606 322 -284 1.883
CH2OH Hydroxymethyl radical 9 torsion A 234 397 163 0.589
HCCN cyanomethylene 5 Π 129 -359 -488 -0.359
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.657
CH2Cl chloromethyl radical 4 B1 402 -214 -616 -1.877
HClO4 perchloric acid 12 A" 191 123 -68 1.559
BF3+ boron trifluoride cation 5 B2 1791 623 -1168 2.873
MgF2 Magnesium fluoride 3 Πu 165 124 -41 1.331
FOOF Perfluoroperoxide 5 B 614 910 296 0.675
BeBr2 Beryllium bromide 3 Πu 207 336 129 0.616
BCl3+ Boron Trichloride cation 3 E' 1104 692 -412 1.596
C3O Tricarbon monoxide 5 Π 109 186 77 0.585
SiC2 Silicon dicarbide 3 B2 196 -69 -265 -2.859
C3 carbon trimer 3 Πu 63 158 95 0.402
S3 Sulfur trimer 2 A1 281 594 313 0.473
H2S2 Disulfane 4 torsion A 417 225 -192 1.853
HSSSH trisulfane 5 A' 240 186 -54 1.287
H3O+ hydronium cation 2 A1 954 717 -238 1.331
B4H10 Tetraborane(10) 11 A1 785 562 -223 1.396
B4H10 Tetraborane(10) 12 A1 559 220 -339 2.541
B4H10 Tetraborane(10) 19 A2 662 396 -266 1.671
B4H10 Tetraborane(10) 36 B2 236 354 118 0.667
BH3PH3 borane phosphine 12 E 447 352 -95 1.272
B5H9 pentaborane9 13 B1 240 599 359 0.401
B5H9 pentaborane9 16 B2 1036 778 -258 1.332
B5H9 pentaborane9 18 B2 600 473 -127 1.270
B5H9 pentaborane9 22 E 1409 1045 -364 1.348
OPCl Phosphorus oxychloride 2 A' 308 487 179 0.633
OPCl Phosphorus oxychloride 3 A' 492 295 -197 1.668
H2OH2O water dimer 7 A' 143 231 88 0.619
H2OH2O water dimer 8 A' 103 149 46 0.693
H2OH2O water dimer 11 A" 108 238 130 0.453
H2OH2O water dimer 12 A" 88 160 72 0.550
F3- trifluoride anion 2 Σu 550 415 -135 1.324
H2POH Phosphinous acid 9 A" 375 240 -135 1.564
Mg2 Magnesium diatomic 1 Σg 48 72 24 0.667
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.388
NH2NN+ hydrazoic acid, protonated 6 A' 489 286 -203 1.711
H2CNCN cyanamide, methylene 3 A' 2208 2966 758 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2284 663 0.710
C2H3NO Nitrosoethylene 11 A' 490 335 -155 1.464
SNO Nitrogen oxide sulfide 3 A' 792 487 -305 1.627
ONNO NO dimer 2 A1 239 425 185 0.564
ONNO NO dimer 3 A1 135 352 217 0.382
ONNO NO dimer 4 torsion A2 117 223 106 0.524
ONNO NO dimer 6 B2 429 765 336 0.561
ClONO chlorine nitrite 4 A' 406 602 196 0.674
ZnCN Zinc monocyanide 3 Π 212 111 -101 1.903
ONONO Nitrosyl nitrite 9 B2 380 575 195 0.661