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 LSDA/cc-pV(T+d)Z
Calculated values were scaled by 0.9899.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.267
CH2Cl2 Methylene chloride 1 A1 2999 277 -2722 10.841
CH2Cl2 Methylene chloride 2 A1 1467 720 -747 2.039
CH2Cl2 Methylene chloride 3 A1 717 1371 654 0.523
CH2Cl2 Methylene chloride 4 A1 282 2997 2715 0.094
CH2Cl2 Methylene chloride 6 B1 3040 860 -2180 3.534
CH2Cl2 Methylene chloride 7 B1 898 3069 2171 0.293
CH2Cl2 Methylene chloride 8 B2 1268 746 -522 1.700
CH2Cl2 Methylene chloride 9 B2 758 1208 450 0.628
C5H12 Propane, 2,2-dimethyl- 12 T1 203 325 122 0.625
C2H3NO3 Oxamic acid 3 A' 2600 3434 834 0.757
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 21 A" 162 81 -81 2.002
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
C6H8 (E)-hexa-1,3,5-triene 36 Bu 170 138 -32 1.233
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 219 75 0.659
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.324
C2H Ethynyl radical 3 torsion Π 372 268 -104 1.387
CH3OO methylperoxy radical 12 torsion A" 170 118 -52 1.446
CH2OH Hydroxymethyl radical 9 torsion A 234 348 114 0.672
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 879 -257 1.292
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 161 -103 1.635
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 105 -253 3.417
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.271
N2O4 Dinitrogen tetroxide 9 B2u 265 216 -49 1.224
N2O3 Dinitrogen trioxide 9 torsion A" 63 147 84 0.429
H3O+ hydronium cation 2 A1 954 730 -225 1.308
BH3PH3 borane phosphine 12 E 447 361 -86 1.237
B2H6 Diborane 14 B2u 369 267 -101 1.379
H2POH Phosphinous acid 9 A" 375 261 -115 1.441
Mg2 Magnesium diatomic 1 Σg 48 119 71 0.402
SNO Nitrogen oxide sulfide 3 A' 792 501 -291 1.580