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(T)=FULL/cc-pVTZ
Calculated values were scaled by 0.958.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 294 | 94 | 0.680 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 64 | -224 | 4.482 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 46 | -126 | 3.705 | |
CH2CCH2 | allene | 1 | A1 | 3015 | 1045 | -1970 | 2.885 | |
CH2CCH2 | allene | 8 | E | 3086 | 1438 | -1648 | 2.145 | |
C3H6O | Oxetane | 18 | B1 | 90 | -54 | -144 | -1.648 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -52 | -113 | -1.177 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -207 | -431 | -1.082 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 680 | -2399 | 4.528 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 220 | -230 | 2.043 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 560 | -162 | 1.290 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 596 | -151 | 1.253 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 408 | 174 | 0.574 |
HCCN | cyanomethylene | 5 | Π | 129 | -375 | -504 | -0.344 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 190 | -212 | 2.120 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 649 | -1142 | 2.760 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 637 | -395 | 1.621 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1013 | 366 | 0.638 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 486 | -421 | 1.867 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 915 | 423 | 0.538 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 32 | -40 | 2.226 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 2153 | 835 | 0.612 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | 188 | -562 | 3.985 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2222 | 604 | 0.728 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 623 | -481 | 1.772 | |
C3 | carbon trimer | 3 | Πu | 63 | 107 | 43 | 0.594 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 560 | 279 | 0.501 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1573 | -610 | 1.388 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2176 | 575 | 0.736 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 260 | -67 | 1.259 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 491 | 183 | 0.628 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 297 | -195 | 1.657 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 254 | -121 | 1.477 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.367 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2983 | 775 | 0.740 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2174 | 553 | 0.745 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 487 | -305 | 1.627 | |
ONNO | NO dimer | 3 | A1 | 135 | 220 | 86 | 0.610 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 205 | 88 | 0.570 |