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 QCISD/cc-pVDZ
Calculated values were scaled by 0.9594.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 332 132 0.602
C2H6O2S Dimethyl sulfone 20 B1 262 200 -62 1.311
C2H4+ Ethylene cation 4 torsion Au 84 -212 -297 -0.396
HCN+ hydrogen cyanide cation 3 Π 760 1104 344 0.689
CHONH2 formamide 12 torsion A" 289 -261 -549 -1.108
CH3SCH3+ dimethyl sulfide cation 15 B1 172 133 -39 1.298
C10H8 naphthalene 27 B2g 770 606 -164 1.270
C6H4O2 parabenzoquinone 30 B3u 109 86 -23 1.263
CH3CH2CH2CH3 Butane 5 Ag 1442 411 -1031 3.513
CH3CH2CH2CH3 Butane 8 Ag 1151 824 -327 1.397
CH3CH2CH2CH3 Butane 36 Bu 271 3008 2737 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 191 -2769 15.529
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 243 -2717 12.169
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 639 -807 2.262
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 741 -703 1.948
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1426 700 0.509
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1433 803 0.440
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2999 2748 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3007 2805 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 111 -2899 27.057
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 737 -2273 4.082
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 945 -314 1.332
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3059 2296 0.249
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3081 2958 0.040
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.763
CH2ClCHO chloroacetaldehyde 15 torsion A 27 64 37 0.424
CH2ClCHO chloroacetaldehyde 15 A" 59 159 100 0.370
CHSNH2 thioformamide 12 A" 393 172 -221 2.284
C3F6 hexafluoropropene 21 A" 60 36 -24 1.645
C5H8 Cyclopentene 18 torsion A' 254 172 -82 1.475
NH2CN cyanamide 5 torsion A' 408 725 317 0.562
C4H6O2 2,3-Butanedione 21 torsion Bg 240 121 -119 1.984
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1023 -368 1.359
C3H6O Oxetane 18 B1 90 28 -61 3.171
HCNO fulminic acid 5 torsion Π 224 -194 -418 -1.153
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 667 -2412 4.617
P(CH3)3 trimethylphosphine 22 E 259 196 -63 1.322
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 93 -24 1.259
C6H6 Benzvalene 10 A1 996 738 -258 1.350
H2CS- thioformaldehyde anion 4 B1 450 -201 -651 -2.244
NaOH sodium hydroxide 3 torsion Π 300 226 -74 1.326
SiF2+ Silicon difluoride cation 2 A1 350 266 -84 1.315
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.682
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 337 -119 1.353
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 118 -53 1.452
CH3 Methyl radical 2 torsion A2" 606 387 -219 1.566
CH2OH Hydroxymethyl radical 9 torsion A 234 432 198 0.541
HCCN cyanomethylene 5 Π 129 -429 -558 -0.300
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
CH2Cl chloromethyl radical 4 B1 402 -237 -639 -1.697
HClO4 perchloric acid 12 A" 191 146 -45 1.310
BF3+ boron trifluoride cation 5 B2 1791 399 -1392 4.487
CaBr2 Calcium dibromide 3 Πu 72 37 -35 1.922
OClO- Chlorine dioxide anion 2 A1 418 303 -115 1.379
BCl3+ Boron Trichloride cation 3 E' 1104 693 -410 1.592
N2O3 Dinitrogen trioxide 9 torsion A" 63 144 81 0.437
Li2O dilithium oxide 3 Πu 112 86 -26 1.303
SiC2 Silicon dicarbide 3 B2 196 -139 -336 -1.411
TiO Titanium monoxide 1 Σ 1000 4237 3237 0.236
MgOH magnesium hydroxide 3 torsion Π 188 101 -87 1.870
SiH2D2 silane-d2 6 B1 2183 1567 -616 1.394
SiH2D2 silane-d2 8 B2 1601 2168 567 0.739
BrO+ Bromine monoxide cation 1 Σ 840 583 -257 1.440
B4H10 Tetraborane(10) 10 A1 827 653 -174 1.267
B4H10 Tetraborane(10) 11 A1 785 537 -248 1.462
B4H10 Tetraborane(10) 12 A1 559 216 -343 2.592
B4H10 Tetraborane(10) 19 A2 662 395 -267 1.677
Cl3- trichloride anion 2 Σu 327 246 -81 1.329
OPCl Phosphorus oxychloride 2 A' 308 475 167 0.649
OPCl Phosphorus oxychloride 3 A' 492 291 -201 1.689
H2POH Phosphinous acid 9 A" 375 234 -141 1.604
Mg2 Magnesium diatomic 1 Σg 48 14 -34 3.425
Al2 Aluminum diatomic 1 Σg 284 429 145 0.662
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.380
H2CNCN cyanamide, methylene 3 A' 2208 2989 781 0.739
H2CNCN cyanamide, methylene 4 A' 1621 2200 579 0.737
SNO Nitrogen oxide sulfide 3 A' 792 487 -305 1.627
ONNO NO dimer 2 A1 239 367 128 0.652
ONNO NO dimer 3 A1 135 322 187 0.418
ONNO NO dimer 4 torsion A2 117 227 110 0.514
ONNO NO dimer 6 B2 429 683 254 0.628