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(T)=FULL/cc-pVTZ
Calculated values were scaled by 0.958.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 294 94 0.680
CHONH2 formamide 12 torsion A" 289 64 -224 4.482
CH3SCH3+ dimethyl sulfide cation 15 B1 172 46 -126 3.705
CH2CCH2 allene 1 A1 3015 1045 -1970 2.885
CH2CCH2 allene 8 E 3086 1438 -1648 2.145
C3H6O Oxetane 18 B1 90 -54 -144 -1.648
C3O2 Carbon suboxide 7 Πu 61 -52 -113 -1.177
HCNO fulminic acid 5 torsion Π 224 -207 -431 -1.082
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 680 -2399 4.528
H2CS- thioformaldehyde anion 4 B1 450 220 -230 2.043
CaO Calcium monoxide 1 Σ 723 560 -162 1.290
CFCl2 dichlorofluoromethyl radical 2 A' 747 596 -151 1.253
CH2OH Hydroxymethyl radical 9 torsion A 234 408 174 0.574
HCCN cyanomethylene 5 Π 129 -375 -504 -0.344
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
CH2Cl chloromethyl radical 4 B1 402 190 -212 2.120
BF3+ boron trifluoride cation 5 B2 1791 649 -1142 2.760
NF3 Nitrogen trifluoride 1 A1 1032 637 -395 1.621
NF3 Nitrogen trifluoride 2 A1 647 1013 366 0.638
NF3 Nitrogen trifluoride 3 E 907 486 -421 1.867
NF3 Nitrogen trifluoride 4 E 492 915 423 0.538
CaBr2 Calcium dibromide 3 Πu 72 32 -40 2.226
NO2 Nitrogen dioxide 1 A1 1318 2153 835 0.612
NO2 Nitrogen dioxide 2 A1 750 188 -562 3.985
NO2 Nitrogen dioxide 3 B2 1618 2222 604 0.728
BCl3+ Boron Trichloride cation 3 E' 1104 623 -481 1.772
C3 carbon trimer 3 Πu 63 107 43 0.594
S3 Sulfur trimer 2 A1 281 560 279 0.501
SiH2D2 silane-d2 6 B1 2183 1573 -610 1.388
SiH2D2 silane-d2 8 B2 1601 2176 575 0.736
Cl3- trichloride anion 2 Σu 327 260 -67 1.259
OPCl Phosphorus oxychloride 2 A' 308 491 183 0.628
OPCl Phosphorus oxychloride 3 A' 492 297 -195 1.657
H2POH Phosphinous acid 9 A" 375 254 -121 1.477
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.367
H2CNCN cyanamide, methylene 3 A' 2208 2983 775 0.740
H2CNCN cyanamide, methylene 4 A' 1621 2174 553 0.745
SNO Nitrogen oxide sulfide 3 A' 792 487 -305 1.627
ONNO NO dimer 3 A1 135 220 86 0.610
ONNO NO dimer 4 torsion A2 117 205 88 0.570