Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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
MP2=FULL/cc-pV(T+d)Z
Calculated values were scaled by 0.9481.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3511 | 461 | 0.869 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2699 | 899 | 0.667 | |
CH2Cl2 | Methylene chloride | 1 | A1 | 2999 | 276 | -2723 | 10.847 | |
CH2Cl2 | Methylene chloride | 2 | A1 | 1467 | 709 | -758 | 2.070 | |
CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 1417 | 700 | 0.506 | |
CH2Cl2 | Methylene chloride | 4 | A1 | 282 | 3011 | 2729 | 0.094 | |
CH2Cl2 | Methylene chloride | 6 | B1 | 3040 | 872 | -2168 | 3.488 | |
CH2Cl2 | Methylene chloride | 7 | B1 | 898 | 3068 | 2170 | 0.293 | |
CH2Cl2 | Methylene chloride | 8 | B2 | 1268 | 763 | -505 | 1.661 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 1241 | 483 | 0.611 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 66 | -44 | 1.675 |
C4H9N | Pyrrolidine | 36 | A" | 65 | 49 | -16 | 1.335 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 179 | -75 | 1.416 |
CH2NN | diazomethane | 6 | B1 | 406 | 227 | -179 | 1.788 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3454 | 854 | 0.753 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 67 | -95 | 2.423 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.469 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2727 | 544 | 0.801 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.679 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.314 | |
CN | Cyano radical | 1 | Σ | 2042 | 2757 | 715 | 0.741 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2403 | 562 | 0.766 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 778 | 407 | 0.477 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 122 | -48 | 1.394 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1445 | -428 | 1.296 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 2315 | 1205 | 0.479 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 161 | 98 | 0.391 |
C3 | carbon trimer | 3 | Πu | 63 | 179 | 115 | 0.355 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1055 | 444 | 0.579 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 399 | -566 | 2.420 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2372 | 430 | 0.819 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1052 | 639 | 0.393 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 475 | 274 | 0.424 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 491 | 183 | 0.627 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 294 | -198 | 1.675 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 257 | -118 | 1.460 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 507 | -285 | 1.562 |