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
CCSD=FULL/cc-pVQZ
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 298 | 98 | 0.670 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 275 | -175 | 1.634 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 387 | 130 | 0.663 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 3731 | 415 | 0.889 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 420 | 186 | 0.557 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 176 | -226 | 2.278 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 693 | -339 | 1.489 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1106 | 459 | 0.585 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 529 | -378 | 1.716 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1018 | 526 | 0.483 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 816 | -288 | 1.354 | |
Al2H6 | dialane | 17 | B3u | 1405 | 1826 | 421 | 0.769 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 426 | 146 | 0.657 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 150 | -46 | 1.309 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 632 | 351 | 0.445 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1682 | -501 | 1.298 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2326 | 725 | 0.688 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3020 | 468 | 0.845 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 211 | 79 | 0.626 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 521 | 213 | 0.591 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 322 | -170 | 1.529 | |
H2OH2O | water dimer | 12 | A" | 88 | 132 | 44 | 0.667 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 247 | 90 | 0.637 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 276 | -100 | 1.362 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3227 | 422 | 0.869 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 34 | -13 | 1.389 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 419 | -121 | 1.290 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 514 | -278 | 1.541 | |
ONNO | NO dimer | 2 | A1 | 239 | 392 | 153 | 0.610 | |
ONNO | NO dimer | 3 | A1 | 135 | 342 | 208 | 0.393 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 222 | 105 | 0.526 |
ONNO | NO dimer | 6 | B2 | 429 | 776 | 347 | 0.553 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 149 | 49 | 0.670 |