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 B1B95/cc-pV(T+d)Z
Calculated values were scaled by 0.9573.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
C4H10O Ethoxy ethane 12 A1 240 180 -60 1.332
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.355
C4H10O Ethoxy ethane 28 B1 126 99 -27 1.277
CH3CONH2 Acetamide 20 A 259 161 -98 1.605
CH3OH Methyl alcohol 12 torsion A" 200 291 91 0.686
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.271
CH2Cl2 Methylene chloride 1 A1 2999 270 -2729 11.087
CH2Cl2 Methylene chloride 2 A1 1467 699 -768 2.098
CH2Cl2 Methylene chloride 3 A1 717 1402 685 0.511
CH2Cl2 Methylene chloride 4 A1 282 3006 2724 0.094
CH2Cl2 Methylene chloride 6 B1 3040 866 -2174 3.512
CH2Cl2 Methylene chloride 7 B1 898 3079 2181 0.292
CH2Cl2 Methylene chloride 8 B2 1268 735 -533 1.725
CH2Cl2 Methylene chloride 9 B2 758 1233 475 0.615
CHONH2 formamide 12 torsion A" 289 208 -81 1.391
CH3COOCH3 methyl acetate 26 torsion A" 136 99 -37 1.375
CH3COOCH3 methyl acetate 27 torsion A" 110 47 -63 2.341
C5H8 Cyclopentene 18 torsion A' 254 147 -107 1.728
C5H12 Propane, 2,2-dimethyl- 12 T1 203 295 92 0.688
C2H3NO3 Oxamic acid 3 A' 2600 3467 867 0.750
C2H3NO3 Oxamic acid 15 A' 328 251 -77 1.307
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.389
C3O2 Carbon suboxide 7 Πu 61 40 -21 1.537
C5H8 1,4-Pentadiene 16 A 137 284 147 0.483
CH3 Methyl radical 2 torsion A2" 606 479 -127 1.266
CH2OH Hydroxymethyl radical 9 torsion A 234 414 180 0.565
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 863 -273 1.316
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 147 -117 1.801
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 98 -260 3.651
C4H6 Methylenecyclopropane 17 B1 360 286 -74 1.259
N2O3 Dinitrogen trioxide 9 torsion A" 63 143 80 0.441
C3 carbon trimer 3 Πu 63 50 -14 1.280
S3 Sulfur trimer 2 A1 281 598 317 0.470
OPCl Phosphorus oxychloride 2 A' 308 491 183 0.627
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.643
H2POH Phosphinous acid 9 A" 375 264 -112 1.423
SNO Nitrogen oxide sulfide 3 A' 792 488 -304 1.623