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
CID/6-311+G(3df,2p)
Calculated values were scaled by 0.924.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2419 | 619 | 0.744 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.533 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.410 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2966 | 2695 | 0.091 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1010 | -381 | 1.378 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -67 | -128 | -0.910 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 679 | -2400 | 4.533 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 290 | -160 | 1.554 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -72 | -474 | -5.566 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2579 | 729 | 0.717 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 686 | -346 | 1.505 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1100 | 453 | 0.588 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 523 | -384 | 1.733 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1043 | 551 | 0.472 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 38 | -34 | 1.892 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2288 | 412 | 0.820 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 391 | 126 | 0.677 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 413 | 133 | 0.677 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -113 | -309 | -1.741 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 609 | 328 | 0.461 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1525 | -658 | 1.432 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2109 | 508 | 0.759 | |
Br3- | tribromide anion | 2 | Σu | 214 | 132 | -82 | 1.624 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 586 | 346 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 785 | -251 | 1.320 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 459 | -141 | 1.308 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1048 | -361 | 1.344 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 488 | 180 | 0.631 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 307 | -185 | 1.605 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 397 | -143 | 1.359 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2957 | 749 | 0.747 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2267 | 646 | 0.715 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 486 | -1041 | 3.139 | |
ONNO | NO dimer | 1 | A1 | 1868 | 415 | -1453 | 4.503 | |
ONNO | NO dimer | 2 | A1 | 239 | 362 | 122 | 0.661 | |
ONNO | NO dimer | 5 | B2 | 1789 | 816 | -973 | 2.192 |