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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/daug-cc-pVDZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
H2CO+ formaldehyde cation 1 A1 2580 3162 582 0.816
H2CO+ formaldehyde cation 5 B2 2718 3314 596 0.820
CH3OH Methyl alcohol 1 A' 3681 4178 497 0.881
CH3OH Methyl alcohol 12 torsion A" 200 317 117 0.631
C2H2+ acetylene cation 4 Πg 572 838 266 0.682
CO+ carbon monoxide cation 1 Σ 2184 2601 417 0.840
CH2NH+ Methanimine cation 4 A' 1370 1819 449 0.753
CN Cyano radical 1 Σ 2042 2444 402 0.836
CNN Diazocarbene 3 Π 396 297 -99 1.331
HOCO Hydrocarboxyl radical 1 A' 3316 4025 709 0.824
HOCO Hydrocarboxyl radical 1 A' 3636 4139 503 0.878
HCO Formyl radical 1 A' 2434 2970 535 0.820
OH Hydroxyl radical 1 Σ 3570 4053 483 0.881
OH+ hydoxyl cation 1 Σ 2956 3398 442 0.870
CH2Cl chloromethyl radical 4 B1 402 -518 -920 -0.776
HCP+ Phosphaethyne cation 1 Σ 2986 3424 438 0.872
HNC+ hydrogen isocyanide cation 1 Σ 3365 3771 406 0.892
O2 Oxygen diatomic 1 Σg 1556 2018 461 0.771
HN3+ Hydrazoic acid cation 2 A' 1850 2724 874 0.679
NF3 Nitrogen trifluoride 1 A1 1032 759 -273 1.359
NF3 Nitrogen trifluoride 2 A1 647 1219 572 0.531
NF3 Nitrogen trifluoride 3 E 907 584 -323 1.554
NF3 Nitrogen trifluoride 4 E 492 1189 697 0.414
NO- nitric oxide anion 1 Σ 1347 2251 904 0.598
GaO Gallium monoxide 1 Σ 755 595 -160 1.270
C4 Carbon tetramer 3 Σu 1549 1258 -291 1.231
HNO Nitrosyl hydride 1 A' 2684 3323 639 0.808
NH4 Ammonium radical 1 A1 2552 3366 814 0.758
BrO+ Bromine monoxide cation 1 Σ 840 533 -307 1.575
CHFCl Chlorofluoromethyl radical 6 A 540 430 -110 1.255
SNO Nitrogen oxide sulfide 1 A' 1527 512 -1015 2.981
BrOO Bromine dioxide 1 A' 1487 1190 -297 1.249
NSO sulfinyl amidogen 3 A' 300 472 172 0.635