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
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 |