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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 MP3/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" 200 296 96 0.676
CH3CH2CHO Propanal 5 A' 1743 3048 1305 0.572
CH3CH2CHO Propanal 6 A' 1460 2970 1510 0.492
CH3CH2CHO Propanal 7 A' 1416 1842 426 0.769
CH3CH2CHO Propanal 14 A' 668 1006 338 0.664
CH3CH2CHO Propanal 15 A' 271 877 606 0.309
CH3CH2CHO Propanal 18 A" 1451 3083 1632 0.471
C4H4Se selenophene 7 A1 764 3257 2493 0.235
C4H4Se selenophene 8 A1 457 1390 933 0.329
C4H4Se selenophene 10 A2 695 555 -140 1.253
C4H4Se selenophene 15 B2 3120 914 -2206 3.414
C4H4Se selenophene 16 B2 3052 843 -2209 3.622
C4H4Se selenophene 17 B2 1514 778 -736 1.945
C4H4Se selenophene 18 B2 1248 727 -521 1.717
C4H4Se selenophene 20 B2 825 645 -180 1.280
C4H4Se selenophene 21 B2 625 465 -160 1.344
C3O2 Carbon suboxide 7 Πu 61 -123 -184 -0.498
CO+ carbon monoxide cation 1 Σ 2184 2697 513 0.810
CH2NH+ Methanimine cation 4 A' 1370 1860 490 0.737
CN Cyano radical 1 Σ 2042 2649 607 0.771
HOCO Hydrocarboxyl radical 1 A' 3316 3734 418 0.888
CH2Cl chloromethyl radical 4 B1 402 -152 -554 -2.643
HNC+ hydrogen isocyanide cation 2 Σ 2195 2680 485 0.819
HN3+ Hydrazoic acid cation 2 A' 1850 3031 1181 0.610
HOCl+ hypochlorous acid cation 3 A' 830 1285 455 0.646
NO Nitric oxide 1 Σ 1876 2918 1042 0.643
BCl3+ Boron Trichloride cation 3 E' 1104 1505 401 0.734
C4 Carbon tetramer 4 Πg 323 -149 -472 -2.164
S3 Sulfur trimer 2 A1 281 590 309 0.476
SiH2D2 silane-d2 6 B1 2183 1631 -552 1.339
SiH2D2 silane-d2 8 B2 1601 2257 656 0.709
N(SiH3)3 trisilylamine 17 E' 697 1005 308 0.694
N(SiH3)3 trisilylamine 18 E' 190 974 784 0.195
N(SiH3)3 trisilylamine 21 E" 697 2236 1539 0.312
NH4 Ammonium radical 1 A1 2552 3067 515 0.832
CHFCl Chlorofluoromethyl radical 6 A 540 408 -132 1.322
H2CNCN cyanamide, methylene 3 A' 2208 3127 919 0.706
H2CNCN cyanamide, methylene 4 A' 1621 2369 748 0.684
SNO Nitrogen oxide sulfide 3 A' 792 524 -269 1.513
ONNO NO dimer 3 A1 135 280 145 0.481
ONNO NO dimer 4 torsion A2 117 236 119 0.496
ONNO NO dimer 6 B2 429 664 235 0.646
NSO sulfinyl amidogen 2 A' 1010 761 -249 1.328