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 CCSD=FULL/Def2TZVPP
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 302 102 0.662
CH2I2 Diiodomethane 3 A1 704 513 -191 1.372
CH2I2 Diiodomethane 4 A1 285 122 -163 2.340
CH2I2 Diiodomethane 7 B1 896 734 -162 1.221
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 199 -2761 14.910
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 256 -2704 11.545
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 687 -759 2.105
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 783 -661 1.845
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1506 780 0.482
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1513 883 0.416
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3131 2880 0.080
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3142 2940 0.064
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 114 -2896 26.335
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 770 -2240 3.911
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 998 -261 1.262
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3188 2425 0.239
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3213 3090 0.038
CHSNH2 thioformamide 12 A" 393 301 -92 1.306
C3O2 Carbon suboxide 7 Πu 61 47 -14 1.298
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 722 -2357 4.267
H2CS- thioformaldehyde anion 4 B1 450 246 -204 1.829
CF2I2 difluorodiiodomethane 7 B1 200 289 89 0.692
HOCO Hydrocarboxyl radical 1 A' 3316 3719 403 0.892
CH2Cl chloromethyl radical 4 B1 402 186 -216 2.157
NF3 Nitrogen trifluoride 1 A1 1032 688 -344 1.499
NF3 Nitrogen trifluoride 2 A1 647 1099 452 0.589
NF3 Nitrogen trifluoride 3 E 907 525 -382 1.728
NF3 Nitrogen trifluoride 4 E 492 1012 520 0.486
CaBr2 Calcium dibromide 3 Πu 72 41 -31 1.774
BCl3+ Boron Trichloride cation 3 E' 1104 802 -302 1.376
SiC2 Silicon dicarbide 3 B2 196 135 -61 1.454
C3 carbon trimer 3 Πu 63 105 42 0.602
S3 Sulfur trimer 2 A1 281 625 344 0.450
NI3 Nitrogen triiodide 3 E 354 616 262 0.574
SiH2D2 silane-d2 6 B1 2183 1649 -534 1.324
SiH2D2 silane-d2 8 B2 1601 2282 681 0.702
Br3- tribromide anion 2 Σu 214 165 -49 1.300
NH4 Ammonium radical 1 A1 2552 2959 407 0.862
OPCl Phosphorus oxychloride 2 A' 308 519 211 0.594
OPCl Phosphorus oxychloride 3 A' 492 321 -171 1.532
H2NN Isodiazene 5 B2 2805 3205 400 0.875
CHFCl Chlorofluoromethyl radical 6 A 540 417 -123 1.294
H2CNCN cyanamide, methylene 3 A' 2208 3118 910 0.708
H2CNCN cyanamide, methylene 4 A' 1621 2337 716 0.694
ONNO NO dimer 2 A1 239 392 152 0.611
ONNO NO dimer 3 A1 135 335 201 0.401
ONNO NO dimer 4 torsion A2 117 217 100 0.539
ONNO NO dimer 6 B2 429 765 335 0.561
INO Nitrosyl iodide 2 A' 216 529 313 0.409
INO Nitrosyl iodide 3 A' 470 249 -221 1.886