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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 MP4=FULL/aug-cc-pVTZ
Calculated values were scaled by 0.9693.

Species Name mode int rot Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 1 Σ 3050 3456 406 0.883
HCN+ hydrogen cyanide cation 2 Σ 1800 2685 885 0.670
CHONH2 formamide 12 torsion A" 289 94 -194 3.064
CHSNH2 thioformamide 12 A" 393 277 -116 1.418
C3H6O Oxetane 18 B1 90 -90 -180 -0.996
HCNO fulminic acid 5 torsion Π 224 -325 -549 -0.689
CO+ carbon monoxide cation 1 Σ 2184 2660 476 0.821
H2CS- thioformaldehyde anion 4 B1 450 344 -106 1.309
BeO beryllium oxide 1 Σ 1435 1086 -349 1.321
SiF2+ Silicon difluoride cation 2 A1 350 271 -79 1.289
CFCl2 dichlorofluoromethyl radical 2 A' 747 600 -147 1.245
CH2NH+ Methanimine cation 4 A' 1370 1810 440 0.757
CN Cyano radical 1 Σ 2042 2656 614 0.769
C2H Ethynyl radical 2 Σ 1841 2366 525 0.778
C2H Ethynyl radical 3 torsion Π 372 708 337 0.525
CH3 Methyl radical 2 torsion A2" 606 472 -135 1.286
CH2OH Hydroxymethyl radical 9 torsion A 234 412 178 0.568
HCCN cyanomethylene 5 Π 129 -349 -478 -0.369
CHCl2 dichloromethyl radical 4 A' 190 295 105 0.645
CH2Cl chloromethyl radical 4 B1 402 39 -363 10.313
HNC+ hydrogen isocyanide cation 2 Σ 2195 2625 430 0.836
BF3+ boron trifluoride cation 5 B2 1791 2634 843 0.680
HN3+ Hydrazoic acid cation 2 A' 1850 2888 1038 0.641
O3 Ozone 3 B2 1042 1513 471 0.689
NO Nitric oxide 1 Σ 1876 3177 1301 0.591
NO2 Nitrogen dioxide 2 A1 750 -351 -1101 -2.139
NO2 Nitrogen dioxide 3 B2 1618 2400 782 0.674
NO2+ Nitrogen dioxide cation 1 Σg 1397 1073 -324 1.302
C3O Tricarbon monoxide 5 Π 109 166 57 0.658
GaO Gallium monoxide 1 Σ 755 599 -156 1.260
NaO2 Sodium superoxide 3 B2 333 632 299 0.527
VO Vanadium monoxide 1 Σ 1002 2312 1310 0.433
ScO Scandium monoxide 1 Σ 957 766 -191 1.249
C3 carbon trimer 3 Πu 63 190 127 0.333
TiO Titanium monoxide 1 Σ 1000 1458 458 0.686
SiP Silicon monophosphide 1 Σ 611 931 320 0.657
S3 Sulfur trimer 2 A1 281 557 276 0.505
SiHF3 trifluorosilane 2 A1 858 397 -461 2.163
SiH2D2 silane-d2 6 B1 2183 1591 -592 1.372
SiH2D2 silane-d2 8 B2 1601 2201 600 0.727
PO Phosphorus monoxide 1 Σ 1220 1645 425 0.742
NH4 Ammonium radical 1 A1 2552 2973 421 0.858
GeO Germanium monoxide 1 Σ 977 754 -223 1.295
OPCl Phosphorus oxychloride 2 A' 308 480 172 0.642
OPCl Phosphorus oxychloride 3 A' 492 286 -206 1.721
H2OH2O water dimer 8 A' 103 149 46 0.693
H2OH2O water dimer 12 A" 88 129 41 0.680
F3- trifluoride anion 1 Σg 461 305 -156 1.512
F3- trifluoride anion 2 Σu 550 -1218 -1768 -0.452
H2POH Phosphinous acid 9 A" 375 265 -111 1.418
AsN Arsenic mononitride 1 Σ 1058 778 -280 1.360
Mg2 Magnesium diatomic 1 Σg 48 71 23 0.675
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.364
H2CNCN cyanamide, methylene 3 A' 2208 3002 794 0.736
H2CNCN cyanamide, methylene 4 A' 1621 2094 473 0.774
SNO Nitrogen oxide sulfide 1 A' 1527 7765 6238 0.197
SNO Nitrogen oxide sulfide 3 A' 792 -6443 -7235 -0.123
ONNO NO dimer 1 A1 1868 307 -1562 6.091
ONNO NO dimer 2 A1 239 178 -61 1.343
ONNO NO dimer 5 B2 1789 522 -1267 3.427
ONONO Nitrosyl nitrite 9 B2 380 91 -289 4.156