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
CISD/6-311+G(3df,2p)
Calculated values were scaled by 0.9218.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2272 | 472 | 0.792 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 407 | -1035 | 3.544 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 813 | -338 | 1.415 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2955 | 2684 | 0.092 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -67 | -128 | -0.911 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 677 | -2402 | 4.550 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 753 | -243 | 1.323 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 278 | -172 | 1.617 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -73 | -475 | -5.510 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2427 | 577 | 0.762 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 682 | -350 | 1.513 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1094 | 447 | 0.592 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 520 | -387 | 1.744 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1032 | 540 | 0.477 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 38 | -34 | 1.904 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 390 | 125 | 0.679 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 404 | 124 | 0.692 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -80 | -276 | -2.461 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 606 | 325 | 0.464 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1518 | -665 | 1.438 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2100 | 499 | 0.762 | |
Br3- | tribromide anion | 2 | Σu | 214 | 133 | -81 | 1.606 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 584 | 344 | 0.411 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 782 | -254 | 1.325 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 457 | -143 | 1.312 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1045 | -364 | 1.349 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 486 | 178 | 0.633 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 305 | -187 | 1.614 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 395 | -145 | 1.366 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2947 | 739 | 0.749 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2253 | 632 | 0.720 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 485 | -1042 | 3.151 | |
ONNO | NO dimer | 1 | A1 | 1868 | 418 | -1450 | 4.470 | |
ONNO | NO dimer | 2 | A1 | 239 | 359 | 120 | 0.667 | |
ONNO | NO dimer | 5 | B2 | 1789 | 811 | -978 | 2.205 |