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 mPW1PW91/cc-pV(T+d)Z
Calculated values were scaled by 0.9579.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 178 65 0.633
C4H10O Ethoxy ethane 12 A1 240 185 -55 1.299
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.362
CH3CONH2 Acetamide 20 A 259 159 -100 1.626
CH3OH Methyl alcohol 12 torsion A" 200 290 90 0.690
CH3COCH3 Acetone 12 torsion A2 77 24 -53 3.239
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.262
CH2Cl2 Methylene chloride 1 A1 2999 273 -2726 10.973
CH2Cl2 Methylene chloride 2 A1 1467 699 -768 2.098
CH2Cl2 Methylene chloride 3 A1 717 1403 686 0.511
CH2Cl2 Methylene chloride 4 A1 282 3003 2721 0.094
CH2Cl2 Methylene chloride 6 B1 3040 869 -2171 3.499
CH2Cl2 Methylene chloride 7 B1 898 3076 2178 0.292
CH2Cl2 Methylene chloride 8 B2 1268 734 -534 1.727
CH2Cl2 Methylene chloride 9 B2 758 1238 480 0.612
CHONH2 formamide 12 torsion A" 289 209 -80 1.382
CH3COOCH3 methyl acetate 27 torsion A" 110 46 -64 2.370
C5H8 Cyclopentene 18 torsion A' 254 138 -116 1.843
C5H12 Propane, 2,2-dimethyl- 12 T1 203 301 98 0.675
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.272
C2H3NO3 Oxamic acid 21 A" 162 65 -97 2.497
CH3OC2H5 Ethane, methoxy- 29 A" 248 198 -50 1.254
C5H8 1,4-Pentadiene 16 A 137 285 148 0.480
NaOH sodium hydroxide 3 torsion Π 300 137 -163 2.193
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 349 -107 1.306
CH3OO methylperoxy radical 12 torsion A" 170 125 -45 1.360
CH2OH Hydroxymethyl radical 9 torsion A 234 397 163 0.589
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 147 -117 1.797
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 97 -261 3.702
C4H6 Methylenecyclopropane 17 B1 360 287 -73 1.254
N2O3 Dinitrogen trioxide 9 torsion A" 63 138 75 0.458
OPCl Phosphorus oxychloride 2 A' 308 489 181 0.630
OPCl Phosphorus oxychloride 3 A' 492 299 -193 1.645
H2POH Phosphinous acid 9 A" 375 263 -112 1.428
Mg2 Magnesium diatomic 1 Σg 48 84 36 0.569
SNO Nitrogen oxide sulfide 3 A' 792 491 -301 1.613