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Bad vibrational frequency predictions

19 02 11 15 45

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