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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/aug-cc-pVTZ
Calculated values were scaled by 0.9514.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 124 -135 2.094
HCN+ hydrogen cyanide cation 1 Σ 3050 3502 452 0.871
HCN+ hydrogen cyanide cation 2 Σ 1800 2699 899 0.667
CHONH2 formamide 12 torsion A" 289 169 -120 1.710
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.517
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.400
CH3CH2CH2CH3 Butane 36 Bu 271 2999 2728 0.090
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.713
CHSNH2 thioformamide 12 A" 393 300 -93 1.311
C3F6 hexafluoropropene 21 A" 60 42 -18 1.437
NH2CN cyanamide 5 torsion A' 408 593 185 0.687
CH3CHFCH3 2-Fluoropropane 27 A" 243 191 -52 1.271
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1009 -382 1.379
C3H6O Oxetane 18 B1 90 -96 -186 -0.934
HCNO fulminic acid 5 torsion Π 224 -285 -509 -0.787
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 681 -2398 4.521
P(CH3)3 trimethylphosphine 22 E 259 195 -64 1.327
CO+ carbon monoxide cation 1 Σ 2184 2741 557 0.797
C6H6 Benzvalene 10 A1 996 736 -260 1.353
SiF2+ Silicon difluoride cation 2 A1 350 274 -76 1.279
CH2NH+ Methanimine cation 4 A' 1370 1811 441 0.756
CN Cyano radical 1 Σ 2042 2774 732 0.736
C2H Ethynyl radical 2 Σ 1841 2416 576 0.762
C2H Ethynyl radical 3 torsion Π 372 774 402 0.480
CH3 Methyl radical 2 torsion A2" 606 457 -149 1.326
CH2OH Hydroxymethyl radical 9 torsion A 234 409 175 0.573
HCCN cyanomethylene 5 Π 129 -445 -574 -0.290
CHCl2 dichloromethyl radical 4 A' 190 296 106 0.641
C4H6 Methylenecyclopropane 17 B1 360 276 -84 1.304
CH2Cl chloromethyl radical 4 B1 402 -69 -471 -5.861
HNC+ hydrogen isocyanide cation 2 Σ 2195 2703 508 0.812
C2Cl2+ dichloroacetylene cation 5 Πu 233 179 -54 1.299
BF3+ boron trifluoride cation 5 B2 1791 3384 1593 0.529
O2+ diatomic oxygen cation 1 Σg 1873 1452 -421 1.290
HN3+ Hydrazoic acid cation 2 A' 1850 3103 1253 0.596
FOOF Perfluoroperoxide 3 A 360 269 -91 1.338
FOOF Perfluoroperoxide 4 torsion A 202 140 -62 1.441
O3 Ozone 3 B2 1042 2101 1059 0.496
NO Nitric oxide 1 Σ 1876 3025 1149 0.620
NO2 Nitrogen dioxide 3 B2 1618 129329 127711 0.013
C3O Tricarbon monoxide 5 Π 109 162 53 0.674
AsSe Arsenic monoselenide 1 Σ 280 420 140 0.666
GaO Gallium monoxide 1 Σ 755 545 -210 1.386
NaO2 Sodium superoxide 3 B2 333 575 243 0.578
VO Vanadium monoxide 1 Σ 1002 2000 999 0.501
C3 carbon trimer 3 Πu 63 175 111 0.363
LiO2 Lithium dioxide 3 B2 509 865 356 0.589
SiP Silicon monophosphide 1 Σ 611 1054 443 0.580
SiH2D2 silane-d2 6 B1 2183 1584 -599 1.378
SiH2D2 silane-d2 8 B2 1601 2192 591 0.730
BrO+ Bromine monoxide cation 1 Σ 840 1201 361 0.699
B4H10 Tetraborane(10) 11 A1 785 578 -207 1.359
B4H10 Tetraborane(10) 12 A1 559 225 -334 2.488
B4H10 Tetraborane(10) 19 A2 662 402 -260 1.648
B4H10 Tetraborane(10) 36 B2 236 352 116 0.671
BH3PH3 borane phosphine 12 E 447 350 -97 1.278
B5H9 pentaborane9 13 B1 240 587 347 0.409
B5H9 pentaborane9 16 B2 1036 786 -250 1.318
B5H9 pentaborane9 18 B2 600 471 -129 1.273
B5H9 pentaborane9 22 E 1409 1037 -372 1.359
OPCl Phosphorus oxychloride 2 A' 308 484 176 0.637
OPCl Phosphorus oxychloride 3 A' 492 289 -203 1.705
NCO isocyanato radical 1 Σ 1921 2355 433 0.816
H2POH Phosphinous acid 9 A" 375 266 -109 1.411
CHFCl Chlorofluoromethyl radical 6 A 540 397 -143 1.361
H2CNCN cyanamide, methylene 3 A' 2208 2981 773 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2094 473 0.774
SNO Nitrogen oxide sulfide 3 A' 792 509 -283 1.556
ONNO NO dimer 3 A1 135 319 184 0.422
ONNO NO dimer 4 torsion A2 117 275 158 0.426
ONNO NO dimer 6 B2 429 619 190 0.694
AlNC Aluminum isocyanide 3 Π 100 158 58 0.632
ClONO chlorine nitrite 4 A' 406 278 -128 1.461
BrONO Bromine nitrite 4 A' 420 289 -131 1.454
ONONO Nitrosyl nitrite 9 B2 380 47 -333 8.148
NSO sulfinyl amidogen 3 A' 300 213 -87 1.406