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/aug-cc-pVTZ
Calculated values were scaled by 0.9558.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CHONH2 | formamide | 12 | torsion | A" | 289 | -63 | -351 | -4.611 |
CHSNH2 | thioformamide | 12 | A" | 393 | 288 | -105 | 1.365 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -87 | -148 | -0.699 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 671 | -2408 | 4.591 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 250 | -200 | 1.799 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 473 | -133 | 1.282 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 401 | 167 | 0.584 |
HCCN | cyanomethylene | 5 | Π | 129 | -386 | -514 | -0.334 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.649 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -105 | -507 | -3.818 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 926 | -865 | 1.934 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 653 | -379 | 1.582 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1041 | 394 | 0.621 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 497 | -410 | 1.824 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 952 | 460 | 0.517 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 755 | -349 | 1.462 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 82 | -27 | 1.337 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 84 | -112 | 2.339 | |
C3 | carbon trimer | 3 | Πu | 63 | -66 | -130 | -0.958 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 587 | 306 | 0.479 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1563 | -620 | 1.397 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2162 | 561 | 0.740 | |
Br3- | tribromide anion | 2 | Σu | 214 | 163 | -51 | 1.312 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 2954 | 402 | 0.864 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 200 | -127 | 1.639 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 488 | 180 | 0.631 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 300 | -192 | 1.638 | |
F3- | trifluoride anion | 2 | Σu | 550 | 286 | -264 | 1.926 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 254 | -121 | 1.476 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 24 | -23 | 1.962 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.367 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2974 | 766 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2221 | 600 | 0.730 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 491 | -1037 | 3.114 | |
ONNO | NO dimer | 2 | A1 | 239 | 378 | 139 | 0.633 | |
ONNO | NO dimer | 3 | A1 | 135 | 320 | 186 | 0.420 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 207 | 90 | 0.566 |
ONNO | NO dimer | 6 | B2 | 429 | 728 | 299 | 0.589 |