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
ROHF/cc-pVTZ
Calculated values were scaled by 0.901.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 426 | 342 | 0.197 |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 60 | 33 | 0.452 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -210 | -660 | -2.144 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 676 | 305 | 0.550 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 157 | -450 | 3.868 |
CNN | Diazocarbene | 3 | Π | 396 | 294 | -102 | 1.348 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 796 | 314 | 0.605 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 360 | 126 | 0.650 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 210 | -125 | 1.593 | |
HCCN | cyanomethylene | 2 | Σ | 1735 | 2197 | 462 | 0.790 | |
HCCN | cyanomethylene | 5 | Π | 129 | -863 | -992 | -0.149 | |
C2H3+ | vinyl cation | 2 | A1 | 2217 | 2869 | 652 | 0.773 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 287 | 97 | 0.661 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -463 | -865 | -0.869 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2446 | 596 | 0.756 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 695 | -337 | 1.484 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1120 | 472 | 0.578 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 536 | -371 | 1.694 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1091 | 599 | 0.451 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 402 | 122 | 0.696 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 562 | -193 | 1.344 | |
N3 | azide radical | 3 | Πu | 457 | 659 | 202 | 0.693 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 706 | -260 | 1.368 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 547 | -293 | 1.536 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1079 | -364 | 1.337 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 730 | 316 | 0.567 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 438 | 237 | 0.460 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.379 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 469 | -1059 | 3.259 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1077 | -410 | 1.380 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 446 | 146 | 0.673 |