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/aug-cc-pVTZ
Calculated values were scaled by 0.951.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CHONH2 | formamide | 12 | torsion | A" | 289 | 98 | -191 | 2.941 |
CHSNH2 | thioformamide | 12 | A" | 393 | 304 | -89 | 1.292 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 323 | -127 | 1.395 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 462 | -145 | 1.313 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 396 | 162 | 0.590 |
HCCN | cyanomethylene | 5 | Π | 129 | -338 | -467 | -0.381 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 291 | 101 | 0.653 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 77 | -325 | 5.209 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 939 | -852 | 1.907 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 655 | -377 | 1.575 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1044 | 397 | 0.619 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 501 | -406 | 1.812 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 955 | 463 | 0.515 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 780 | -324 | 1.416 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 404 | 124 | 0.693 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 144 | -52 | 1.363 | |
C3 | carbon trimer | 3 | Πu | 63 | 92 | 29 | 0.686 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 593 | 312 | 0.474 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 812 | 506 | 0.377 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1559 | -624 | 1.400 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2157 | 556 | 0.742 | |
Br3- | tribromide anion | 2 | Σu | 214 | 165 | -49 | 1.295 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 2973 | 421 | 0.858 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 197 | -130 | 1.658 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 492 | 184 | 0.626 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 301 | -191 | 1.633 | |
F3- | trifluoride anion | 2 | Σu | 550 | 288 | -262 | 1.908 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 263 | -112 | 1.426 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 396 | -144 | 1.364 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2975 | 767 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2239 | 618 | 0.724 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 488 | -304 | 1.623 | |
ONNO | NO dimer | 2 | A1 | 239 | 379 | 140 | 0.631 | |
ONNO | NO dimer | 3 | A1 | 135 | 324 | 189 | 0.416 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 208 | 91 | 0.563 |
ONNO | NO dimer | 6 | B2 | 429 | 733 | 304 | 0.586 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 167 | 67 | 0.599 |