return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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 CCSD(T)=FULL/6-31G*
Calculated values were scaled by 0.9707.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 211 66 0.688
CH3OH Methyl alcohol 12 torsion A" 200 339 139 0.591
C2Cl6 hexachloroethane 4 A1u 61 88 27 0.690
C6H6 Benzene 8 B2g 703 540 -163 1.302
CH3Br methyl bromide 6 E 955 3132 2177 0.305
C2H4+ Ethylene cation 4 torsion Au 84 -286 -370 -0.294
C2H2 Acetylene 4 Πg 612 348 -264 1.760
CH3CCH propyne 9 E 633 498 -135 1.272
CH3CCH propyne 10 E 328 237 -91 1.382
CHONH2 formamide 12 torsion A" 289 -191 -479 -1.514
CH3SCH3+ dimethyl sulfide cation 15 B1 172 128 -44 1.342
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 527 -160 1.304
CH3CH2CH2CH3 Butane 5 Ag 1442 421 -1021 3.427
CH3CH2CH2CH3 Butane 8 Ag 1151 840 -311 1.371
CH3CH2CH2CH3 Butane 36 Bu 271 3031 2760 0.089
CHCCH2CH3 1-Butyne 22 A" 630 505 -125 1.248
CH2ClCHO chloroacetaldehyde 15 A" 59 145 86 0.407
CHSNH2 thioformamide 12 A" 393 241 -152 1.629
C3F6 hexafluoropropene 21 A" 60 35 -25 1.721
C2H2O4 Oxalic Acid 7 Ag 405 300 -105 1.350
C2H2O4 Oxalic Acid 9 Au 461 360 -101 1.279
C2H2O4 Oxalic Acid 18 Bu 264 101 -163 2.618
C4H2 Diacetylene 7 Πg 482 276 -206 1.746
C4H2 Diacetylene 8 Πu 630 447 -183 1.410
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1037 -354 1.341
F2CCCF2 tetrafluoroallene 5 B2 2052 705 -1347 2.912
F2CCCF2 tetrafluoroallene 6 B2 1030 552 -478 1.867
F2CCCF2 tetrafluoroallene 7 B2 581 376 -205 1.546
F2CCCF2 tetrafluoroallene 11 E 90 69 -21 1.311
CH2CCH2 allene 1 A1 3015 1064 -1951 2.833
CH2CCH2 allene 8 E 3086 1470 -1616 2.100
C3H6O Oxetane 18 B1 90 -69 -159 -1.305
C3O2 Carbon suboxide 7 Πu 61 100 39 0.609
HCNO fulminic acid 5 torsion Π 224 -226 -450 -0.991
CBr4 Carbon tetrabromide 3 T2 672 266 -406 2.525
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 679 -2400 4.537
HCCCl Chloroacetylene 5 Π 326 204 -122 1.595
P(CH3)3 trimethylphosphine 22 E 259 197 -62 1.312
C6H6 Benzvalene 10 A1 996 759 -237 1.313
H2CS- thioformaldehyde anion 4 B1 450 -160 -610 -2.806
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 212 -125 1.593
GeO2 Germanium dioxide 3 Πu 196 120 -75 1.629
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 221 77 0.652
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 335 -121 1.362
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 115 -56 1.483
C2H Ethynyl radical 3 torsion Π 372 297 -74 1.249
CH3 Methyl radical 2 torsion A2" 606 421 -185 1.439
CH2OH Hydroxymethyl radical 8 torsion A 482 719 237 0.671
CH2OH Hydroxymethyl radical 9 torsion A 234 437 203 0.535
HCCN cyanomethylene 5 Π 129 -479 -607 -0.269
CHCl2 dichloromethyl radical 4 A' 190 302 112 0.628
CH2Cl chloromethyl radical 4 B1 402 -152 -554 -2.639
BF3+ boron trifluoride cation 5 B2 1791 683 -1108 2.621
NF3 Nitrogen trifluoride 1 A1 1032 620 -412 1.663
NF3 Nitrogen trifluoride 2 A1 647 1016 369 0.637
NF3 Nitrogen trifluoride 3 E 907 468 -439 1.937
NF3 Nitrogen trifluoride 4 E 492 925 433 0.532
BeBr2 Beryllium bromide 3 Πu 207 349 142 0.593
N2O Nitrous oxide 1 Σ 2224 2666 442 0.834
N2O Nitrous oxide 3 Π 589 402 -187 1.463
OClO- Chlorine dioxide anion 2 A1 418 322 -96 1.296
BCl3+ Boron Trichloride cation 3 E' 1104 682 -422 1.619
Li2O dilithium oxide 3 Πu 112 45 -66 2.462
SiC2 Silicon dicarbide 3 B2 196 132 -65 1.493
C3 carbon trimer 3 Πu 63 96 33 0.659
S3 Sulfur trimer 2 A1 281 549 268 0.512
SiHF3 trifluorosilane 2 A1 858 412 -446 2.083
SiH2D2 silane-d2 6 B1 2183 1596 -587 1.368
SiH2D2 silane-d2 8 B2 1601 2207 606 0.725
B4H10 Tetraborane(10) 11 A1 785 576 -209 1.362
B4H10 Tetraborane(10) 12 A1 559 233 -326 2.400
B4H10 Tetraborane(10) 19 A2 662 423 -239 1.564
B4H10 Tetraborane(10) 36 B2 236 369 133 0.640
Cl3- trichloride anion 2 Σu 327 264 -63 1.238
B5H9 pentaborane9 13 B1 240 616 376 0.389
B5H9 pentaborane9 16 B2 1036 795 -241 1.304
B5H9 pentaborane9 22 E 1409 1097 -312 1.285
OPCl Phosphorus oxychloride 2 A' 308 491 183 0.627
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.656
H2OH2O water dimer 11 A" 108 158 50 0.685
H2POH Phosphinous acid 9 A" 375 252 -124 1.491
Mg2 Magnesium diatomic 1 Σg 48 18 -30 2.700
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.367
H2CNCN cyanamide, methylene 3 A' 2208 3022 814 0.731
H2CNCN cyanamide, methylene 4 A' 1621 2197 576 0.738
SNO Nitrogen oxide sulfide 3 A' 792 498 -294 1.591
ONNO NO dimer 4 torsion A2 117 177 60 0.660
ZnCN Zinc monocyanide 3 Π 212 64 -148 3.328