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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 BLYP/aug-cc-pVTZ
Calculated values were scaled by 0.9966.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H6O2S Dimethyl sulfone 13 A2 326 270 -56 1.209
C2H6O2S Dimethyl sulfone 19 B1 396 329 -67 1.204
C2H6O2S Dimethyl sulfone 20 B1 262 193 -69 1.361
CHONH2 formamide 12 torsion A" 289 232 -57 1.246
CH3SCH3+ dimethyl sulfide cation 15 B1 172 112 -60 1.538
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 228 -48 1.212
C2Br4 tetrabromoethene 4 Au 66 52 -14 1.279
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.253
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 97 -21 1.219
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 71 -20 1.287
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.513
CH3CH2CH2CH3 Butane 8 Ag 1151 806 -345 1.427
CH3CH2CH2CH3 Butane 30 Bu 1461 2939 1478 0.497
CH3CH2CH2CH3 Butane 36 Bu 271 2996 2725 0.090
C3F6 hexafluoropropene 21 A" 60 35 -25 1.693
C2H2N2O Furazan 15 B2 888 682 -206 1.302
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 949 -442 1.465
C3H6O Oxetane 12 A2 986 814 -172 1.211
C3H6O Oxetane 18 B1 90 26 -64 3.513
C3H6O Oxetane 23 B2 1228 948 -280 1.295
HCNO fulminic acid 5 torsion Π 224 -188 -412 -1.192
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 653 -2426 4.713
C6H6 Benzvalene 10 A1 996 736 -260 1.354
H2CS- thioformaldehyde anion 4 B1 450 279 -171 1.611
SiF2+ Silicon difluoride cation 2 A1 350 265 -85 1.322
CFCl2 dichlorofluoromethyl radical 2 A' 747 549 -198 1.361
C2H Ethynyl radical 3 torsion Π 372 -772 -1144 -0.481
H2CC- vinylidene anion 5 B2 2606 2050 -556 1.271
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.659
CH2Cl chloromethyl radical 4 B1 402 179 -223 2.245
N2 Nitrogen diatomic 1 Σg 1733 1439 -294 1.204
SF4 Sulfur tetrafluoride 3 A1 532 440 -92 1.209
SF4 Sulfur tetrafluoride 7 B1 353 289 -64 1.221
ClF3 Chlorine trifluoride 3 A1 328 241 -87 1.364
ClF3 Chlorine trifluoride 6 B2 442 346 -96 1.278
NCl3 nitrogen trichloride 3 E 642 494 -148 1.300
OClO- Chlorine dioxide anion 2 A1 418 315 -103 1.327
BCl3+ Boron Trichloride cation 3 E' 1104 812 -292 1.360
N2O4 Dinitrogen tetroxide 9 B2u 265 176 -89 1.506
SiC2 Silicon dicarbide 3 B2 196 139 -57 1.410
C4 Carbon tetramer 4 Πg 323 262 -61 1.234
ClOOCl Dichlorine dioxide 5 B 653 517 -136 1.263
ClOOCl Dichlorine dioxide 6 B 419 346 -73 1.210
S3 Sulfur trimer 2 A1 281 543 262 0.518
SeF4 Selenium tetrafluoride 7 B1 250 201 -49 1.243
HSSSH trisulfane 5 A' 240 186 -54 1.288
Br3- tribromide anion 2 Σu 214 174 -40 1.229
GeF Germanium monofluoride 1 Σ 809 603 -207 1.343
B4H10 Tetraborane(10) 10 A1 827 656 -171 1.260
B4H10 Tetraborane(10) 11 A1 785 540 -245 1.454
B4H10 Tetraborane(10) 12 A1 559 213 -346 2.622
B4H10 Tetraborane(10) 19 A2 662 409 -253 1.617
B4H10 Tetraborane(10) 36 B2 236 353 117 0.669
B5H9 pentaborane9 13 B1 240 611 371 0.393
B5H9 pentaborane9 16 B2 1036 787 -249 1.317
B5H9 pentaborane9 18 B2 600 456 -144 1.316
B5H9 pentaborane9 22 E 1409 1054 -355 1.337
OPCl Phosphorus oxychloride 2 A' 308 447 139 0.689
OPCl Phosphorus oxychloride 3 A' 492 275 -217 1.790
H2OH2O water dimer 8 A' 103 152 49 0.679
ClOF3 Chlorine trifluoride oxide 4 A' 482 386 -96 1.249
ClOF3 Chlorine trifluoride oxide 5 A' 319 243 -76 1.314
ClOF3 Chlorine trifluoride oxide 6 A' 224 176 -48 1.272
ClOF3 Chlorine trifluoride oxide 8 A" 499 414 -85 1.205
ClOF3 Chlorine trifluoride oxide 9 A" 412 310 -102 1.330
CHFCl Chlorofluoromethyl radical 6 A 540 385 -155 1.403
NH2NN+ hydrazoic acid, protonated 6 A' 489 360 -129 1.359
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2176 555 0.745
C2H3NO Nitrosoethylene 11 A' 490 341 -149 1.437
SNO Nitrogen oxide sulfide 3 A' 792 495 -298 1.602
ONNO NO dimer 2 A1 239 371 132 0.645
ONNO NO dimer 3 A1 135 250 115 0.539
ONNO NO dimer 4 torsion A2 117 224 107 0.522
ONNO NO dimer 6 B2 429 642 213 0.668
ClONO chlorine nitrite 4 A' 406 203 -203 1.999
ClONO chlorine nitrite 5 A' 270 -190 -460 -1.417
ZnCN Zinc monocyanide 3 Π 212 162 -50 1.312