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 CID/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 307 107 0.652
C2H2+ acetylene cation 4 Πg 572 825 253 0.694
HCN+ hydrogen cyanide cation 2 Σ 1800 2644 844 0.681
CH2I2 Diiodomethane 3 A1 704 535 -169 1.315
CH2I2 Diiodomethane 4 A1 285 128 -157 2.234
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 206 -2754 14.350
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 264 -2696 11.202
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 706 -740 2.047
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 808 -636 1.788
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1558 832 0.466
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1564 934 0.403
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3229 2978 0.078
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3239 3037 0.062
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 117 -2893 25.791
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 796 -2214 3.783
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 1032 -227 1.220
CH2BrCH2Cl 1-bromo-2-chloroethane 16 A" 961 1362 401 0.706
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3288 2525 0.232
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3313 3190 0.037
CHSNH2 thioformamide 2 A' 3320 3722 402 0.892
C3F6 hexafluoropropene 21 A" 60 45 -15 1.337
C3O2 Carbon suboxide 7 Πu 61 -38 -99 -1.607
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 751 -2328 4.101
CO+ carbon monoxide cation 1 Σ 2184 2710 526 0.806
H2CS- thioformaldehyde anion 4 B1 450 263 -187 1.709
CF2I2 difluorodiiodomethane 7 B1 200 304 104 0.657
LiOH lithium hydroxide 1 Σ 3688 4148 460 0.889
CH2NH+ Methanimine cation 4 A' 1370 1854 484 0.739
CN Cyano radical 1 Σ 2042 2641 599 0.773
HOCO Hydrocarboxyl radical 1 A' 3316 3863 547 0.858
CH2Cl chloromethyl radical 4 B1 402 81 -321 4.985
HNC+ hydrogen isocyanide cation 2 Σ 2195 2666 471 0.823
TeO2 Tellurium Dioxide 1 A1 823 326 -497 2.524
HNO3 Nitric acid 1 A' 3550 3965 415 0.895
HN3+ Hydrazoic acid cation 2 A' 1850 2803 953 0.660
NF3 Nitrogen trifluoride 1 A1 1032 738 -294 1.399
NF3 Nitrogen trifluoride 2 A1 647 1181 534 0.548
NF3 Nitrogen trifluoride 3 E 907 563 -344 1.611
NF3 Nitrogen trifluoride 4 E 492 1118 626 0.440
CaBr2 Calcium dibromide 3 Πu 72 42 -30 1.732
NO Nitric oxide 1 Σ 1876 2500 624 0.751
N2O4 Dinitrogen tetroxide 3 Ag 265 416 151 0.637
SiC2 Silicon dicarbide 3 B2 196 -139 -336 -1.410
C3 carbon trimer 3 Πu 63 109 46 0.579
S3 Sulfur trimer 2 A1 281 660 379 0.426
NI3 Nitrogen triiodide 3 E 354 727 373 0.487
SiH2D2 silane-d2 6 B1 2183 1658 -525 1.316
SiH2D2 silane-d2 8 B2 1601 2295 694 0.698
HOI Hypoiodous acid 1 A' 3626 4034 409 0.899
HNO Nitrosyl hydride 1 A' 2684 3138 454 0.855
Br3- tribromide anion 2 Σu 214 141 -73 1.514
NH4 Ammonium radical 1 A1 2552 3028 476 0.843
OPCl Phosphorus oxychloride 2 A' 308 530 222 0.581
OPCl Phosphorus oxychloride 3 A' 492 333 -159 1.475
H2NN Isodiazene 1 A1 2862 3317 455 0.863
H2NN Isodiazene 5 B2 2805 3372 567 0.832
CHFCl Chlorofluoromethyl radical 6 A 540 428 -112 1.262
NH2NN+ hydrazoic acid, protonated 1 A' 3170 3574 404 0.887
NH2NN+ hydrazoic acid, protonated 7 A" 3280 3703 423 0.886
H2CNCN cyanamide, methylene 3 A' 2208 3204 996 0.689
H2CNCN cyanamide, methylene 4 A' 1621 2457 836 0.660
SNO Nitrogen oxide sulfide 1 A' 1527 525 -1002 2.908
ONNO NO dimer 1 A1 1868 449 -1419 4.160
ONNO NO dimer 2 A1 239 382 143 0.626
ONNO NO dimer 5 B2 1789 878 -911 2.037
INO Nitrosyl iodide 2 A' 216 558 342 0.387
INO Nitrosyl iodide 3 A' 470 254 -216 1.849