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
MP3=FULL/cc-pVTZ
Calculated values were scaled by 0.9326.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2546 | 746 | 0.707 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 403 | -1039 | 3.582 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 808 | -343 | 1.424 | |
CH3CH2CH2CH3 | Butane | 31 | Bu | 1461 | 2883 | 1422 | 0.507 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2942 | 2671 | 0.092 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 106 | -82 | 1.775 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.522 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1004 | -387 | 1.386 | |
C3H6O | Oxetane | 18 | B1 | 90 | 33 | -57 | 2.705 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -68 | -129 | -0.896 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 681 | -2398 | 4.524 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.323 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.346 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 274 | -176 | 1.643 | |
CN | Cyano radical | 1 | Σ | 2042 | 2540 | 497 | 0.804 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2285 | 445 | 0.805 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 739 | 367 | 0.503 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 388 | 154 | 0.602 |
HCCN | cyanomethylene | 5 | Π | 129 | -339 | -468 | -0.381 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 289 | 99 | 0.656 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 186 | -216 | 2.166 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3200 | 1409 | 0.560 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2696 | 846 | 0.686 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 33 | -39 | 2.206 | |
O3 | Ozone | 3 | B2 | 1042 | 1598 | 556 | 0.652 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2369 | 494 | 0.792 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 419 | 139 | 0.669 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1725 | 723 | 0.581 | |
C3 | carbon trimer | 3 | Πu | 63 | 115 | 52 | 0.550 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 907 | 296 | 0.673 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 577 | 296 | 0.487 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1549 | -634 | 1.409 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2144 | 543 | 0.747 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 591 | 351 | 0.406 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 771 | -265 | 1.344 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 458 | -142 | 1.311 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1045 | -364 | 1.349 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 490 | 182 | 0.629 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 302 | -190 | 1.631 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 253 | -122 | 1.481 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 393 | -147 | 1.375 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2946 | 738 | 0.750 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2260 | 639 | 0.717 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 483 | -309 | 1.639 | |
ONNO | NO dimer | 3 | A1 | 135 | 285 | 150 | 0.473 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 230 | 113 | 0.508 |
ONNO | NO dimer | 6 | B2 | 429 | 666 | 237 | 0.645 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 607 | 201 | 0.669 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 583 | 203 | 0.652 |