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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/cc-pVQZ
Calculated values were scaled by 0.9571.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 287 87 0.698
C2H4+ Ethylene cation 4 torsion Au 84 -179 -263 -0.471
HCN+ hydrogen cyanide cation 1 Σ 3050 3504 455 0.870
HCN+ hydrogen cyanide cation 2 Σ 1800 2704 904 0.666
CHONH2 formamide 12 torsion A" 289 189 -100 1.531
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.503
CH3CH2CH2CH3 Butane 8 Ag 1151 828 -323 1.390
CH3CH2CH2CH3 Butane 30 Bu 1461 2951 1490 0.495
CH3CH2CH2CH3 Butane 36 Bu 271 3039 2768 0.089
HCNO fulminic acid 5 torsion Π 224 -271 -496 -0.826
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 674 -2405 4.568
CO+ carbon monoxide cation 1 Σ 2184 2762 578 0.791
H2CS- thioformaldehyde anion 4 B1 450 293 -157 1.534
CH2NH+ Methanimine cation 4 A' 1370 1825 455 0.751
CN Cyano radical 1 Σ 2042 2796 753 0.731
C2H Ethynyl radical 2 Σ 1841 2436 595 0.756
C2H Ethynyl radical 3 torsion Π 372 785 413 0.473
CH2OH Hydroxymethyl radical 9 torsion A 234 413 179 0.566
HCCN cyanomethylene 5 Π 129 -458 -587 -0.282
CH2Cl chloromethyl radical 4 B1 402 145 -257 2.777
HNC+ hydrogen isocyanide cation 2 Σ 2195 2722 527 0.806
O2+ diatomic oxygen cation 1 Σg 1873 1478 -394 1.267
HN3+ Hydrazoic acid cation 2 A' 1850 3117 1267 0.594
O3 Ozone 3 B2 1042 2100 1058 0.496
NO Nitric oxide 1 Σ 1876 3023 1147 0.620
NO2 Nitrogen dioxide 3 B2 1618 46787 45169 0.035
C3O Tricarbon monoxide 5 Π 109 164 55 0.664
AsSe Arsenic monoselenide 1 Σ 280 422 142 0.663
NaO2 Sodium superoxide 3 B2 333 555 222 0.600
VO Vanadium monoxide 1 Σ 1002 1984 982 0.505
FO Oxygen monofluoride 1 Σ 1033 2588 1555 0.399
C3 carbon trimer 3 Πu 63 169 105 0.376
LiO2 Lithium dioxide 3 B2 509 845 336 0.602
SiP Silicon monophosphide 1 Σ 611 1082 471 0.565
AlO Aluminum monoxide 1 Σ 965 421 -545 2.296
BrO+ Bromine monoxide cation 1 Σ 840 1201 361 0.699
B4H10 Tetraborane(10) 11 A1 785 584 -201 1.345
B4H10 Tetraborane(10) 12 A1 559 221 -338 2.529
B4H10 Tetraborane(10) 19 A2 662 414 -248 1.598
B4H10 Tetraborane(10) 36 B2 236 357 121 0.660
B5H9 pentaborane9 13 B1 240 600 360 0.400
B5H9 pentaborane9 16 B2 1036 788 -248 1.315
B5H9 pentaborane9 22 E 1409 1049 -360 1.343
OPCl Phosphorus oxychloride 2 A' 308 490 182 0.628
OPCl Phosphorus oxychloride 3 A' 492 295 -197 1.670
NCO isocyanato radical 1 Σ 1921 2368 447 0.811
H2OH2O water dimer 12 A" 88 127 39 0.692
Na2 Sodium diatomic 1 Σg 158 238 81 0.662
H2POH Phosphinous acid 9 A" 375 266 -110 1.412
CHFCl Chlorofluoromethyl radical 6 A 540 401 -139 1.347
H2CNCN cyanamide, methylene 3 A' 2208 3001 793 0.736
H2CNCN cyanamide, methylene 4 A' 1621 2103 482 0.771
SNO Nitrogen oxide sulfide 3 A' 792 515 -277 1.538
ONNO NO dimer 3 A1 135 327 192 0.412
ONNO NO dimer 4 torsion A2 117 278 161 0.420
ONNO NO dimer 6 B2 429 624 194 0.688
NSO sulfinyl amidogen 3 A' 300 167 -133 1.801