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

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 297 97 0.674
C4H4Se selenophene 7 A1 764 3234 2470 0.236
C4H4Se selenophene 8 A1 457 1483 1026 0.308
C4H4Se selenophene 14 B1 395 914 519 0.432
C4H4Se selenophene 17 B2 1514 3220 1706 0.470
C2H2N2O Furazan 3 A1 1316 3309 1993 0.398
C2H2N2O Furazan 4 A1 1036 1488 452 0.696
C3O2 Carbon suboxide 7 Πu 61 -117 -178 -0.523
CO+ carbon monoxide cation 1 Σ 2184 2711 527 0.806
CH2NH+ Methanimine cation 4 A' 1370 1850 480 0.741
CN Cyano radical 1 Σ 2042 2633 590 0.776
CH2Cl chloromethyl radical 4 B1 402 -123 -525 -3.267
HNC+ hydrogen isocyanide cation 2 Σ 2195 2664 468 0.824
HN3+ Hydrazoic acid cation 2 A' 1850 3070 1220 0.603
NF3 Nitrogen trifluoride 1 A1 1032 665 -367 1.551
NF3 Nitrogen trifluoride 2 A1 647 1062 415 0.609
NF3 Nitrogen trifluoride 3 E 907 506 -401 1.794
NF3 Nitrogen trifluoride 4 E 492 975 483 0.505
HOCl+ hypochlorous acid cation 3 A' 830 1279 449 0.649
NO Nitric oxide 1 Σ 1876 1192 -684 1.573
GaO Gallium monoxide 1 Σ 755 611 -144 1.235
SiC2 Silicon dicarbide 3 B2 196 -248 -444 -0.792
C4 Carbon tetramer 4 Πg 323 -109 -432 -2.975
S3 Sulfur trimer 2 A1 281 601 320 0.468
SiH2D2 silane-d2 6 B1 2183 1621 -562 1.347
SiH2D2 silane-d2 8 B2 1601 2243 642 0.714
NH4 Ammonium radical 1 A1 2552 3053 501 0.836
GeF Germanium monofluoride 1 Σ 809 656 -153 1.234
H2NN Isodiazene 5 B2 2805 3252 447 0.862
CHFCl Chlorofluoromethyl radical 6 A 540 407 -133 1.325
H2CNCN cyanamide, methylene 3 A' 2208 3110 902 0.710
H2CNCN cyanamide, methylene 4 A' 1621 2315 694 0.700
SNO Nitrogen oxide sulfide 1 A' 1527 521 -1006 2.929
ONNO NO dimer 2 A1 239 372 133 0.644
ONNO NO dimer 3 A1 135 323 188 0.417
ONNO NO dimer 4 torsion A2 117 226 109 0.518
ONNO NO dimer 6 B2 429 726 297 0.591
NSO sulfinyl amidogen 2 A' 1010 770 -240 1.312