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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 ROHF/6-311+G(3df,2p)
Calculated values were scaled by 0.9085.

Species Name mode int rot Symmetry Experiment Theory difference ratio
H2CS- thioformaldehyde anion 4 B1 450 -49 -499 -9.132
H2CC- vinylidene anion 5 B2 2606 4477 1871 0.582
CNN Diazocarbene 3 Π 396 293 -103 1.350
CH2Cl chloromethyl radical 4 B1 402 -453 -855 -0.888
HN3+ Hydrazoic acid cation 2 A' 1850 2466 616 0.750
NF3 Nitrogen trifluoride 1 A1 1032 704 -328 1.466
NF3 Nitrogen trifluoride 2 A1 647 1132 485 0.572
NF3 Nitrogen trifluoride 3 E 907 542 -365 1.674
NF3 Nitrogen trifluoride 4 E 492 1101 609 0.447
AsSe Arsenic monoselenide 1 Σ 280 406 126 0.690
GaO Gallium monoxide 1 Σ 755 550 -205 1.372
C4 Carbon tetramer 3 Σu 1549 1168 -381 1.326
N3 azide radical 3 Πu 457 669 212 0.683
NH4 Ammonium radical 1 A1 2552 3103 551 0.822
BrO+ Bromine monoxide cation 1 Σ 840 551 -289 1.524
CHFCl Chlorofluoromethyl radical 6 A 540 399 -141 1.354
SNO Nitrogen oxide sulfide 1 A' 1527 476 -1051 3.205
BrOO Bromine dioxide 1 A' 1487 1101 -386 1.350
NSO sulfinyl amidogen 3 A' 300 453 153 0.662