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 B3PW91/6-311G**
Calculated values were scaled by 0.9631.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.640
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.299
C4H10O Ethoxy ethane 20 A2 137 97 -40 1.408
C4H10O Ethoxy ethane 28 B1 126 100 -26 1.256
CH3CONH2 Acetamide 20 A 259 198 -60 1.304
CH3COOH Acetic acid 18 torsion A" 93 75 -18 1.247
CH3OH Methyl alcohol 12 torsion A" 200 319 119 0.627
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.271
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 308 94 0.696
C2H4+ Ethylene cation 4 torsion Au 84 -468 -552 -0.180
CH2I2 Diiodomethane 3 A1 704 470 -234 1.497
CH2I2 Diiodomethane 4 A1 285 113 -172 2.521
CH2I2 Diiodomethane 7 B1 896 697 -199 1.285
CH2I2 Diiodomethane 9 B2 738 554 -184 1.332
CHONH2 formamide 12 torsion A" 289 228 -61 1.268
CH3SCH3+ dimethyl sulfide cation 15 B1 172 114 -58 1.510
C3F8 perfluoropropane 13 A2 276 215 -61 1.287
CH3COOCH3 methyl acetate 27 torsion A" 110 32 -78 3.435
CH3CH2CH2CH3 Butane 5 Ag 1442 407 -1035 3.539
CH3CH2CH2CH3 Butane 8 Ag 1151 815 -336 1.413
CH3CH2CH2CH3 Butane 36 Bu 271 2991 2720 0.091
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.654
CH2ClCHO chloroacetaldehyde 15 torsion A 27 53 26 0.513
CH2ClCHO chloroacetaldehyde 15 A" 59 169 110 0.349
CH3OCHO methyl formate 18 torsion A" 130 103 -27 1.264
C3F6 hexafluoropropene 21 A" 60 26 -34 2.284
C5H8 Cyclopentene 18 torsion A' 254 142 -112 1.784
C4H6O2 2,3-Butanedione 21 torsion Bg 240 92 -148 2.617
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1007 -384 1.381
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.675
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.333
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 662 -2417 4.654
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
P(CH3)3 trimethylphosphine 22 E 259 200 -59 1.292
C6H6 Benzvalene 10 A1 996 740 -256 1.346
H2CS- thioformaldehyde anion 4 B1 450 154 -296 2.920
NaOH sodium hydroxide 3 torsion Π 300 112 -188 2.687
ZnO zinc monoxide 1 Σ 720 574 -146 1.253
ZnS Zinc sulfide 1 Σ 455 354 -101 1.285
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.293
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.697
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.317
CFCl2 dichlorofluoromethyl radical 2 A' 747 584 -163 1.280
CH3OO methylperoxy radical 12 torsion A" 170 135 -35 1.257
CH3 Methyl radical 2 torsion A2" 606 481 -125 1.260
CH2OH Hydroxymethyl radical 9 torsion A 234 416 182 0.562
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 147 -117 1.796
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 98 -260 3.640
HCCN cyanomethylene 5 Π 129 -217 -346 -0.594
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.636
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.278
CH2Cl chloromethyl radical 4 B1 402 173 -229 2.324
BF3+ boron trifluoride cation 5 B2 1791 699 -1092 2.563
CaBr2 Calcium dibromide 3 Πu 72 25 -47 2.890
CaF2 Calcium difluoride 2 A1 120 80 -40 1.508
ZnF Zinc monofluoride 1 Σ 616 459 -157 1.343
ZnCl Zinc monochloride 1 Σ 388 266 -122 1.457
OClO- Chlorine dioxide anion 2 A1 418 321 -97 1.301
BCl3+ Boron Trichloride cation 3 E' 1104 810 -294 1.363
N2O3 Dinitrogen trioxide 9 torsion A" 63 144 81 0.439
SF5 Sulfur pentafluoride 9 E 387 308 -79 1.258
S3 Sulfur trimer 2 A1 281 563 282 0.499
TiO2 Titanium dioxide 1 A1 959 369 -590 2.601
H3O+ hydronium cation 2 A1 954 760 -194 1.256
GeF Germanium monofluoride 1 Σ 809 625 -184 1.294
ClOO chloroperoxy radical 2 A' 414 300 -113 1.377
ClOO chloroperoxy radical 3 A' 201 130 -72 1.551
B4H10 Tetraborane(10) 10 A1 827 644 -183 1.283
B4H10 Tetraborane(10) 11 A1 785 560 -225 1.401
B4H10 Tetraborane(10) 12 A1 559 199 -360 2.814
B4H10 Tetraborane(10) 19 A2 662 399 -263 1.658
B4H10 Tetraborane(10) 36 B2 236 340 104 0.694
Cl3- trichloride anion 2 Σu 327 251 -76 1.302
B5H9 pentaborane9 13 B1 240 598 358 0.402
B5H9 pentaborane9 16 B2 1036 774 -262 1.338
B5H9 pentaborane9 18 B2 600 466 -134 1.287
B5H9 pentaborane9 22 E 1409 1026 -383 1.373
OPCl Phosphorus oxychloride 2 A' 308 464 156 0.664
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.695
H2OH2O water dimer 11 A" 108 169 61 0.639
H2OH2O water dimer 12 A" 88 67 -21 1.316
H2POH Phosphinous acid 9 A" 375 248 -127 1.511
Mg2 Magnesium diatomic 1 Σg 48 82 34 0.583
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.367
ZnCH3 Zinc monomethyl 6 E 315 586 271 0.538
NH2NN+ hydrazoic acid, protonated 6 A' 489 178 -311 2.743
H2CNCN cyanamide, methylene 3 A' 2208 2957 749 0.747
H2CNCN cyanamide, methylene 4 A' 1621 2235 614 0.725
C2H3NO Nitrosoethylene 11 A' 490 332 -158 1.475
SNO Nitrogen oxide sulfide 3 A' 792 503 -289 1.575
ONNO NO dimer 1 A1 1868 394 -1475 4.748
ONNO NO dimer 5 B2 1789 702 -1087 2.548
ClONO chlorine nitrite 5 A' 270 194 -76 1.395
HSO3 Hydroxysulfonyl radical 3 A 1296 1040 -256 1.246