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 B3LYP/cc-pV(T+d)Z
Calculated values were scaled by 0.9654.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.623
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.286
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.357
CH3COOH Acetic acid 18 torsion A" 93 75 -18 1.248
CH3OH Methyl alcohol 12 torsion A" 200 290 90 0.689
CH3COCH3 Acetone 12 torsion A2 77 22 -55 3.478
C2H6O2S Dimethyl sulfone 20 B1 262 204 -58 1.283
CH2Cl2 Methylene chloride 1 A1 2999 269 -2730 11.153
CH2Cl2 Methylene chloride 2 A1 1467 676 -791 2.169
CH2Cl2 Methylene chloride 3 A1 717 1412 695 0.508
CH2Cl2 Methylene chloride 4 A1 282 3010 2728 0.094
CH2Cl2 Methylene chloride 6 B1 3040 870 -2170 3.495
CH2Cl2 Methylene chloride 7 B1 898 3082 2184 0.291
CH2Cl2 Methylene chloride 8 B2 1268 694 -574 1.828
CH2Cl2 Methylene chloride 9 B2 758 1243 485 0.610
CHONH2 formamide 12 torsion A" 289 206 -82 1.399
CH3COCl Acetyl Chloride 15 torsion A" 166 128 -38 1.301
CH3COOCH3 methyl acetate 27 torsion A" 110 44 -66 2.524
C6H5NO2 Nitrobenzene 2 A1 3080 1575 -1505 1.956
C6H5NO2 Nitrobenzene 3 A1 3050 1464 -1586 2.083
C6H5NO2 Nitrobenzene 5 A1 1480 1157 -323 1.279
C6H5NO2 Nitrobenzene 6 A1 1348 1080 -268 1.248
C6H5NO2 Nitrobenzene 10 A1 1002 673 -329 1.489
C6H5NO2 Nitrobenzene 11 A1 851 382 -469 2.230
C6H5NO2 Nitrobenzene 14 A2 975 406 -569 2.401
C6H5NO2 Nitrobenzene 15 A2 838 52 -786 16.153
C6H5NO2 Nitrobenzene 18 B1 998 791 -207 1.262
C6H5NO2 Nitrobenzene 19 B1 936 700 -236 1.337
C6H5NO2 Nitrobenzene 21 B1 704 433 -271 1.625
C6H5NO2 Nitrobenzene 22 B1 675 164 -511 4.124
C6H5NO2 Nitrobenzene 25 B2 3080 1599 -1481 1.926
C6H5NO2 Nitrobenzene 26 B2 3080 1537 -1543 2.004
C6H5NO2 Nitrobenzene 32 B2 1162 607 -555 1.915
C6H5NO2 Nitrobenzene 33 B2 1069 508 -561 2.105
C6H5NO2 Nitrobenzene 34 B2 613 249 -364 2.463
C5H8 Cyclopentene 18 torsion A' 254 130 -124 1.961
C5H12 Propane, 2,2-dimethyl- 12 T1 203 300 97 0.678
C2H3NO3 Oxamic acid 3 A' 2600 3463 863 0.751
C2H3NO3 Oxamic acid 15 A' 328 261 -67 1.259
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.255
C2H3NO3 Oxamic acid 21 A" 162 62 -100 2.595
CH3OC2H5 Ethane, methoxy- 29 A" 248 197 -51 1.256
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 352 -104 1.297
CH3OO methylperoxy radical 12 torsion A" 170 124 -46 1.375
C4H9N Cyclobutylamine 21 A' 174 138 -36 1.256
CH2OH Hydroxymethyl radical 9 torsion A 234 407 173 0.576
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 150 -114 1.765
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 101 -257 3.555
C4H6 Methylenecyclopropane 17 B1 360 284 -76 1.267
N2O3 Dinitrogen trioxide 9 torsion A" 63 137 74 0.459
C3 carbon trimer 3 Πu 63 101 37 0.629
S3 Sulfur trimer 2 A1 281 576 295 0.488
ClOO chloroperoxy radical 2 A' 414 311 -102 1.329
ClOO chloroperoxy radical 3 A' 201 112 -90 1.806
OPCl Phosphorus oxychloride 2 A' 308 468 160 0.658
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.695
H2POH Phosphinous acid 9 A" 375 258 -117 1.453
SNO Nitrogen oxide sulfide 3 A' 792 489 -303 1.620