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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/6-31G(2df,p)
Calculated values were scaled by 0.9945.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 182 69 0.619
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.286
C4H10O Ethoxy ethane 20 A2 137 110 -27 1.251
C4H10O Ethoxy ethane 28 B1 126 103 -23 1.222
CH3COOH Acetic acid 18 torsion A" 93 61 -32 1.519
CH3OH Methyl alcohol 12 torsion A" 200 320 120 0.626
C2H6O2S Dimethyl sulfone 13 A2 326 267 -59 1.220
C2H6O2S Dimethyl sulfone 20 B1 262 197 -65 1.330
C2H4+ Ethylene cation 4 torsion Au 84 -583 -667 -0.144
C2H2 Acetylene 4 Πg 612 442 -170 1.384
CHONH2 formamide 12 torsion A" 289 86 -203 3.363
CH3SCH3+ dimethyl sulfide cation 15 B1 172 109 -63 1.585
CH3COCl Acetyl Chloride 15 torsion A" 166 131 -35 1.272
C2F6 hexafluoroethane 4 torsion A1u 68 51 -17 1.323
C3F8 perfluoropropane 13 A2 276 210 -66 1.315
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 521 -111 1.212
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.240
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 75 -16 1.210
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.537
CH3CH2CH2CH3 Butane 8 Ag 1151 809 -342 1.423
CH3CH2CH2CH3 Butane 30 Bu 1461 2939 1478 0.497
CH3CH2CH2CH3 Butane 36 Bu 271 3005 2734 0.090
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.672
CH2ClCHO chloroacetaldehyde 15 torsion A 27 64 37 0.422
CH2ClCHO chloroacetaldehyde 15 A" 59 174 115 0.339
CH3OCHO methyl formate 18 torsion A" 130 93 -37 1.397
CHSNH2 thioformamide 12 A" 393 312 -81 1.259
C3F6 hexafluoropropene 21 A" 60 22 -38 2.790
C4H8O2 1,4-Dioxane 19 Au 288 235 -53 1.227
C5H8 Cyclopentene 18 torsion A' 254 123 -131 2.062
C2H2N2O Furazan 15 B2 888 728 -160 1.219
C2H4O3 trioxolane124 21 B 193 153 -40 1.261
C2H2N4 sym-tetrazine 18 B3u 254 151 -103 1.684
CF3CHF2 pentafluoroethane 18 torsion A" 75 58 -17 1.283
C6F6 hexafluorobenzene 7 B2g 719 484 -235 1.484
NH2CN cyanamide 5 torsion A' 408 598 190 0.682
C4H6O2 2,3-Butanedione 9 Ag 614 496 -118 1.237
C4H6O2 2,3-Butanedione 13 Au 1111 918 -193 1.211
C4H6O2 2,3-Butanedione 21 torsion Bg 240 99 -141 2.424
C4H2 Diacetylene 8 Πu 630 516 -114 1.221
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 993 -398 1.400
C6H4 Benzyne 24 B2 472 367 -105 1.286
C5H12 Propane, 2,2-dimethyl- 12 T1 203 300 97 0.677
C2H3NO3 Oxamic acid 3 A' 2600 3472 872 0.749
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.276
C2H3NO3 Oxamic acid 16 A" 984 793 -191 1.241
C2H3NO3 Oxamic acid 17 A" 815 664 -151 1.227
C2H3NO3 Oxamic acid 21 A" 162 67 -95 2.406
C3H6O Oxetane 12 A2 986 809 -177 1.219
C3H6O Oxetane 18 B1 90 64 -26 1.407
C3H6O Oxetane 23 B2 1228 971 -257 1.264
C3O2 Carbon suboxide 7 Πu 61 90 29 0.681
HCNO fulminic acid 5 torsion Π 224 -294 -518 -0.762
CH3OC2H5 Ethane, methoxy- 29 A" 248 205 -43 1.212
Zn(CH3)2 dimethyl zinc 11 E' 134 91 -43 1.474
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 663 -2416 4.645
P(CH3)3 trimethylphosphine 22 E 259 203 -56 1.278
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.226
CH3ONO Methyl nitrite 15 torsion A" 186 132 -54 1.405
C6H6 Benzvalene 10 A1 996 740 -256 1.346
C2F2 difluoroacetylene 4 Πg 270 36 -234 7.484
H2CS- thioformaldehyde anion 4 B1 450 -213 -663 -2.108
SiF2+ Silicon difluoride cation 2 A1 350 257 -93 1.362
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.693
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 350 -106 1.303
CFCl2 dichlorofluoromethyl radical 2 A' 747 550 -197 1.359
CH3OO methylperoxy radical 12 torsion A" 170 123 -47 1.383
CH3 Methyl radical 2 torsion A2" 606 469 -137 1.292
C4H9N Cyclobutylamine 21 A' 174 130 -44 1.341
CH2OH Hydroxymethyl radical 9 torsion A 234 444 210 0.527
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 865 -271 1.313
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 157 -107 1.680
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 106 -252 3.391
HCCN cyanomethylene 5 Π 129 -241 -370 -0.536
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.660
C4H6 Methylenecyclopropane 17 B1 360 287 -73 1.257
CH2Cl chloromethyl radical 4 B1 402 -101 -503 -3.996
HClO4 perchloric acid 12 A" 191 133 -58 1.438
BF3+ boron trifluoride cation 5 B2 1791 1134 -657 1.580
SOCl2 thionyl chloride 4 A' 194 157 -37 1.233
GaF3 Gallium trifluoride 4 E' 192 106 -86 1.813
BeBr2 Beryllium bromide 3 Πu 207 300 93 0.690
CaF2 Calcium difluoride 2 A1 120 95 -25 1.261
ClF3 Chlorine trifluoride 3 A1 328 251 -77 1.308
ClF3 Chlorine trifluoride 6 B2 442 354 -88 1.248
Cl2O Dichlorine monoxide 3 B2 686 536 -150 1.279
SO2Cl2 Sulfuryl chloride 4 A1 218 178 -40 1.222
NCl3 nitrogen trichloride 3 E 642 505 -137 1.272
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.281
OClO- Chlorine dioxide anion 2 A1 418 318 -100 1.314
BCl3+ Boron Trichloride cation 3 E' 1104 815 -289 1.354
N2O4 Dinitrogen tetroxide 9 B2u 265 171 -94 1.547
N2O3 Dinitrogen trioxide 9 torsion A" 63 140 77 0.450
SF5 Sulfur pentafluoride 9 E 387 307 -80 1.260
AsSe Arsenic monoselenide 1 Σ 280 415 135 0.675
Li2O dilithium oxide 3 Πu 112 160 48 0.697
SiC2 Silicon dicarbide 3 B2 196 154 -42 1.273
C3 carbon trimer 3 Πu 63 162 99 0.391
C4 Carbon tetramer 4 Πg 323 260 -63 1.240
ClOOCl Dichlorine dioxide 1 A 750 1092 342 0.687
ClOOCl Dichlorine dioxide 5 B 653 514 -139 1.271
ClOOCl Dichlorine dioxide 6 B 419 345 -73 1.212
S3 Sulfur trimer 2 A1 281 548 267 0.512
HSSSH trisulfane 5 A' 240 189 -51 1.272
ZnH2 Zinc hydride 3 Πu 633 355 -278 1.782
ClONO2 Chlorine nitrate 7 A' 273 215 -59 1.273
NH4 Ammonium radical 2 E 1581 1291 -290 1.225
B4H10 Tetraborane(10) 10 A1 827 649 -178 1.275
B4H10 Tetraborane(10) 11 A1 785 538 -247 1.460
B4H10 Tetraborane(10) 12 A1 559 206 -353 2.714
B4H10 Tetraborane(10) 19 A2 662 404 -258 1.641
B4H10 Tetraborane(10) 36 B2 236 344 108 0.686
Cl3- trichloride anion 2 Σu 327 270 -57 1.212
BH3PH3 borane phosphine 12 E 447 365 -82 1.226
B5H9 pentaborane9 13 B1 240 609 369 0.394
B5H9 pentaborane9 16 B2 1036 781 -255 1.326
B5H9 pentaborane9 18 B2 600 451 -149 1.330
B5H9 pentaborane9 22 E 1409 1051 -358 1.341
OPCl Phosphorus oxychloride 2 A' 308 455 147 0.677
OPCl Phosphorus oxychloride 3 A' 492 277 -215 1.779
H2OH2O water dimer 7 A' 143 213 70 0.673
H2OH2O water dimer 8 A' 103 150 47 0.687
H2OH2O water dimer 11 A" 108 173 65 0.626
H2OH2O water dimer 12 A" 88 -98 -186 -0.902
H2POH Phosphinous acid 9 A" 375 237 -138 1.581
ClOF3 Chlorine trifluoride oxide 5 A' 319 258 -61 1.237
ClOF3 Chlorine trifluoride oxide 6 A' 224 184 -40 1.218
ClOF3 Chlorine trifluoride oxide 9 A" 412 336 -76 1.226
CHFCl Chlorofluoromethyl radical 6 A 540 383 -157 1.409
BrONO2 Bromine nitrate 5 A' 564 456 -108 1.237
ZnCH3 Zinc monomethyl 6 E 315 579 264 0.544
NH2NN+ hydrazoic acid, protonated 6 A' 489 358 -131 1.367
H2CNCN cyanamide, methylene 3 A' 2208 2974 766 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2186 565 0.742
C2H3NO Nitrosoethylene 11 A' 490 328 -162 1.495
SNO Nitrogen oxide sulfide 3 A' 792 491 -301 1.612
ONNO NO dimer 2 A1 239 378 139 0.633
ONNO NO dimer 3 A1 135 279 144 0.483
ONNO NO dimer 4 torsion A2 117 239 122 0.490
ONNO NO dimer 6 B2 429 649 219 0.662
AlNC Aluminum isocyanide 3 Π 100 75 -25 1.335
ClONO chlorine nitrite 4 A' 406 278 -128 1.458
ClONO chlorine nitrite 5 A' 270 155 -115 1.739
ZnCN Zinc monocyanide 3 Π 212 105 -107 2.015
HSO3 Hydroxysulfonyl radical 3 A 1296 1065 -231 1.217