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
ROMP2/6-311+G(3df,2p)
Calculated values were scaled by 1.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 293 | 93 | 0.683 |
H2CC- | vinylidene anion | 1 | A1 | 2663 | 2234 | -429 | 1.192 | |
H2CC- | vinylidene anion | 3 | A1 | 1305 | -5189 | -6494 | -0.251 | |
H2CC- | vinylidene anion | 5 | B2 | 2606 | -2472 | -5078 | -1.054 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 287 | -115 | 1.403 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1296 | -260 | 1.201 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 678 | -354 | 1.522 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1073 | 426 | 0.603 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 512 | -395 | 1.770 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 944 | 452 | 0.521 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1186 | 356 | 0.700 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2464 | -447 | 1.182 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 1590 | 486 | 0.694 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 413 | 133 | 0.679 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 489 | 156 | 0.680 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 906 | 397 | 0.561 | |
C4 | Carbon tetramer | 3 | Σu | 1549 | 3876 | 2327 | 0.400 | |
NH4 | Ammonium radical | 1 | A1 | 2552 | 3084 | 532 | 0.828 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1681 | 841 | 0.500 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 419 | -121 | 1.289 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 572 | -220 | 1.384 |