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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 MP2=FULL/daug-cc-pVTZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 289 89 0.693
C3O2 Carbon suboxide 7 Πu 61 -25 -86 -2.475
HCNO fulminic acid 5 torsion Π 224 -265 -489 -0.845
CO+ carbon monoxide cation 1 Σ 2184 2883 699 0.758
CH2NH+ Methanimine cation 4 A' 1370 1906 536 0.719
CN Cyano radical 1 Σ 2042 2918 875 0.700
CH3 Methyl radical 2 torsion A2" 606 473 -133 1.281
CH2Cl chloromethyl radical 4 B1 402 92 -310 4.361
HNC+ hydrogen isocyanide cation 2 Σ 2195 2839 644 0.773
HN3+ Hydrazoic acid cation 2 A' 1850 3266 1416 0.566
NO Nitric oxide 1 Σ 1876 3175 1299 0.591
NO2 Nitrogen dioxide 3 B2 1618 499746 498128 0.003
BCl3+ Boron Trichloride cation 3 E' 1104 1554 450 0.710
GaO Gallium monoxide 1 Σ 755 558 -197 1.354
NaO2 Sodium superoxide 3 B2 333 600 267 0.554
LiO2 Lithium dioxide 3 B2 509 908 400 0.560
SiH2D2 silane-d2 6 B1 2183 1665 -518 1.311
SiH2D2 silane-d2 8 B2 1601 2304 703 0.695
NH4 Ammonium radical 1 A1 2552 3087 535 0.827
BrO+ Bromine monoxide cation 1 Σ 840 1267 427 0.663
BH3PH3 borane phosphine 12 E 447 371 -76 1.205
CHFCl Chlorofluoromethyl radical 6 A 540 417 -123 1.294
H2CNCN cyanamide, methylene 3 A' 2208 3127 919 0.706
H2CNCN cyanamide, methylene 4 A' 1621 2196 575 0.738
SNO Nitrogen oxide sulfide 3 A' 792 534 -258 1.483
ONNO NO dimer 2 A1 239 346 107 0.692
ONNO NO dimer 3 A1 135 335 200 0.402
ONNO NO dimer 4 torsion A2 117 288 171 0.406
ONNO NO dimer 6 B2 429 652 222 0.659
AlNC Aluminum isocyanide 3 Π 100 150 50 0.665
NSO sulfinyl amidogen 3 A' 300 207 -93 1.447