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/cc-pVTZ
Calculated values were scaled by 0.9683.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.643
C4H10O Ethoxy ethane 12 A1 240 179 -61 1.339
C4H10O Ethoxy ethane 20 A2 137 102 -35 1.337
C4H10O Ethoxy ethane 28 B1 126 97 -29 1.300
CH3CONH2 Acetamide 20 A 259 124 -135 2.089
CH3COOH Acetic acid 18 torsion A" 93 71 -22 1.308
CH3OH Methyl alcohol 12 torsion A" 200 297 97 0.674
C2H6O2S Dimethyl sulfone 20 B1 262 192 -70 1.361
C2H4+ Ethylene cation 4 torsion Au 84 -441 -525 -0.191
CHONH2 formamide 12 torsion A" 289 183 -106 1.581
CH3SCH3+ dimethyl sulfide cation 15 B1 172 116 -56 1.486
CH3COCl Acetyl Chloride 15 torsion A" 166 124 -42 1.343
C3F8 perfluoropropane 13 A2 276 208 -68 1.327
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -19 -106 -4.525
CH3COOCH3 methyl acetate 27 torsion A" 110 35 -75 3.142
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 71 -20 1.280
CH3CH2CH2CH3 Butane 5 Ag 1442 398 -1044 3.619
CH3CH2CH2CH3 Butane 8 Ag 1151 809 -342 1.422
CH3CH2CH2CH3 Butane 36 Bu 271 2988 2717 0.091
C3H6O 2-Propen-1-ol 23 A 277 207 -70 1.339
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.698
CH2ClCHO chloroacetaldehyde 15 torsion A 27 55 28 0.492
C3F6 hexafluoropropene 21 A" 60 35 -25 1.711
C5H8 Cyclopentene 18 torsion A' 254 135 -119 1.883
NH2CN cyanamide 5 torsion A' 408 589 181 0.693
C4H6O2 2,3-Butanedione 21 torsion Bg 240 98 -142 2.455
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 992 -399 1.402
C5H12 Propane, 2,2-dimethyl- 12 T1 203 292 89 0.695
C2H3NO3 Oxamic acid 3 A' 2600 3456 856 0.752
C2H3NO3 Oxamic acid 15 A' 328 251 -77 1.307
C2H3NO3 Oxamic acid 17 A" 815 654 -161 1.246
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.461
C3H6O Oxetane 18 B1 90 14 -76 6.360
HCNO fulminic acid 5 torsion Π 224 -123 -347 -1.822
CH3OC2H5 Ethane, methoxy- 29 A" 248 196 -52 1.267
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 665 -2413 4.627
C5H8 1,4-Pentadiene 16 A 137 284 147 0.482
C5H8 1,4-Pentadiene 33 torsion B 331 102 -229 3.260
P(CH3)3 trimethylphosphine 22 E 259 196 -63 1.318
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 179 -48 1.270
C6H6 Benzvalene 10 A1 996 746 -250 1.335
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 137 -33 1.245
H2CS- thioformaldehyde anion 4 B1 450 94 -356 4.763
NaOH sodium hydroxide 3 torsion Π 300 67 -233 4.456
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.293
CFCl2 dichlorofluoromethyl radical 2 A' 747 578 -169 1.293
C2H Ethynyl radical 3 torsion Π 372 229 -142 1.621
C2H+ Ethynyl cation 3 Π 550 897 347 0.613
CH3OO methylperoxy radical 12 torsion A" 170 118 -52 1.435
CH3 Methyl radical 2 torsion A2" 606 481 -126 1.262
CH2OH Hydroxymethyl radical 9 torsion A 234 418 184 0.559
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 154 -110 1.713
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 101 -257 3.534
HCCN cyanomethylene 5 Π 129 -293 -422 -0.440
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.659
C4H6 Methylenecyclopropane 17 B1 360 281 -79 1.280
CH2Cl chloromethyl radical 4 B1 402 -48 -450 -8.421
C2Cl2+ dichloroacetylene cation 5 Πu 233 185 -48 1.259
BF3+ boron trifluoride cation 5 B2 1791 833 -958 2.151
CaBr2 Calcium dibromide 3 Πu 72 20 -52 3.521
OClO- Chlorine dioxide anion 2 A1 418 332 -86 1.258
BCl3+ Boron Trichloride cation 3 E' 1104 802 -302 1.376
N2O4 Dinitrogen tetroxide 9 B2u 265 199 -66 1.330
N2O3 Dinitrogen trioxide 9 torsion A" 63 138 75 0.457
Fe(CO)5 Iron pentacarbonyl 15 E' 74 51 -23 1.458
N(SiH3)3 trisilylamine 18 E' 190 148 -42 1.281
GeF Germanium monofluoride 1 Σ 809 638 -171 1.268
B4H10 Tetraborane(10) 10 A1 827 649 -178 1.274
B4H10 Tetraborane(10) 11 A1 785 549 -236 1.430
B4H10 Tetraborane(10) 12 A1 559 189 -370 2.952
B4H10 Tetraborane(10) 19 A2 662 385 -277 1.718
B5H9 pentaborane9 13 B1 240 592 352 0.405
B5H9 pentaborane9 16 B2 1036 788 -248 1.315
B5H9 pentaborane9 18 B2 600 461 -139 1.300
B5H9 pentaborane9 22 E 1409 1047 -362 1.345
OPCl Phosphorus oxychloride 2 A' 308 476 168 0.647
OPCl Phosphorus oxychloride 3 A' 492 291 -201 1.690
H2POH Phosphinous acid 9 A" 375 259 -116 1.448
Mg2 Magnesium diatomic 1 Σg 48 90 42 0.531
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.396
ZnCH3 Zinc monomethyl 6 E 315 576 261 0.547
H2CNCN cyanamide, methylene 3 A' 2208 2967 759 0.744
H2CNCN cyanamide, methylene 4 A' 1621 2202 581 0.736
C2H3NO Nitrosoethylene 11 A' 490 324 -166 1.511
SNO Nitrogen oxide sulfide 3 A' 792 492 -301 1.612
ONNO NO dimer 2 A1 239 402 163 0.595
ONNO NO dimer 3 A1 135 291 156 0.462
ONNO NO dimer 4 torsion A2 117 238 121 0.492
ONNO NO dimer 6 B2 429 688 259 0.624
ClONO chlorine nitrite 4 A' 406 324 -82 1.254
ClONO chlorine nitrite 5 A' 270 211 -59 1.282