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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 PBEPBE/6-311G**
Calculated values were scaled by 0.9909.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.630
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.290
C4H10O Ethoxy ethane 20 A2 137 103 -34 1.333
C4H10O Ethoxy ethane 28 B1 126 101 -25 1.247
CH3CONH2 Acetamide 20 A 259 173 -86 1.494
CH3COOH Acetic acid 18 torsion A" 93 68 -25 1.370
CH3OH Methyl alcohol 12 torsion A" 200 326 126 0.614
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.294
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 307 93 0.696
C2H4+ Ethylene cation 4 torsion Au 84 -631 -715 -0.133
CH2I2 Diiodomethane 3 A1 704 465 -239 1.514
CH2I2 Diiodomethane 4 A1 285 112 -173 2.552
CH2I2 Diiodomethane 7 B1 896 693 -203 1.292
CH2I2 Diiodomethane 9 B2 738 531 -207 1.389
CHONH2 formamide 12 torsion A" 289 214 -75 1.349
CH3SCH3+ dimethyl sulfide cation 15 B1 172 107 -65 1.614
CH3COCl Acetyl Chloride 15 torsion A" 166 135 -31 1.229
C2F6 hexafluoroethane 4 torsion A1u 68 50 -18 1.364
C3F8 perfluoropropane 13 A2 276 211 -65 1.307
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.229
C2Br4 tetrabromoethene 4 Au 66 53 -13 1.248
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.257
CH3CH2CH2CH3 Butane 5 Ag 1442 410 -1032 3.518
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.411
CH3CH2CH2CH3 Butane 36 Bu 271 3010 2739 0.090
C3H6O 2-Propen-1-ol 24 A 188 115 -73 1.635
CH2ClCHO chloroacetaldehyde 15 torsion A 27 52 25 0.524
CH2ClCHO chloroacetaldehyde 15 A" 59 178 119 0.331
CH3OCHO methyl formate 18 torsion A" 130 90 -40 1.440
C3F6 hexafluoropropene 21 A" 60 22 -38 2.763
C4H8O2 1,4-Dioxane 19 Au 288 235 -53 1.224
C5H8 Cyclopentene 18 torsion A' 254 144 -110 1.764
C4H4N2 Pyridazine 13 A2 421 341 -80 1.235
C2H2N4 sym-tetrazine 5 Au 335 274 -61 1.223
C2H2N4 sym-tetrazine 18 B3u 254 113 -141 2.255
CF3CHF2 pentafluoroethane 18 torsion A" 75 56 -19 1.347
C6F6 hexafluorobenzene 7 B2g 719 591 -128 1.217
C4H6O2 2,3-Butanedione 9 Ag 614 499 -115 1.231
C4H6O2 2,3-Butanedione 13 Au 1111 900 -211 1.235
C4H6O2 2,3-Butanedione 16 torsion Au 48 38 -10 1.253
C4H6O2 2,3-Butanedione 21 torsion Bg 240 82 -158 2.910
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1002 -389 1.388
C5H12 Propane, 2,2-dimethyl- 12 T1 203 310 107 0.655
C2H3NO3 Oxamic acid 3 A' 2600 3470 870 0.749
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.274
C2H3NO3 Oxamic acid 16 A" 984 795 -189 1.237
C2H3NO3 Oxamic acid 17 A" 815 669 -146 1.217
C2H3NO3 Oxamic acid 21 A" 162 73 -89 2.219
C3H6O Oxetane 18 B1 90 61 -29 1.465
C3H6O Oxetane 23 B2 1228 998 -230 1.230
HCNO fulminic acid 5 torsion Π 224 -182 -406 -1.231
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 649 -2430 4.747
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
P(CH3)3 trimethylphosphine 22 E 259 201 -58 1.288
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.222
CH3ONO Methyl nitrite 15 torsion A" 186 138 -48 1.344
C6H6 Benzvalene 10 A1 996 737 -259 1.352
H2CS- thioformaldehyde anion 4 B1 450 93 -357 4.838
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 257 -80 1.314
ZnS Zinc sulfide 1 Σ 455 362 -93 1.256
SiF2+ Silicon difluoride cation 2 A1 350 262 -88 1.336
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 343 -113 1.331
CFCl2 dichlorofluoromethyl radical 2 A' 747 574 -173 1.302
CH3OO methylperoxy radical 12 torsion A" 170 137 -33 1.244
CH3 Methyl radical 2 torsion A2" 606 492 -115 1.233
CH2OH Hydroxymethyl radical 9 torsion A 234 434 200 0.539
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 868 -268 1.309
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 154 -110 1.709
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 102 -256 3.497
HCCN cyanomethylene 5 Π 129 -213 -342 -0.605
CHCl2 dichloromethyl radical 4 A' 190 300 110 0.634
C4H6 Methylenecyclopropane 17 B1 360 271 -89 1.327
CH2Cl chloromethyl radical 4 B1 402 178 -224 2.264
C2Cl2 dichloroacetylene 4 Πg 333 226 -107 1.475
HClO4 perchloric acid 7 A' 548 449 -99 1.221
ClFO3 Perchloryl fluoride 3 A1 549 445 -104 1.235
ClFO3 Perchloryl fluoride 6 E 405 319 -86 1.269
BF3+ boron trifluoride cation 5 B2 1791 1104 -686 1.622
SOCl2 thionyl chloride 4 A' 194 158 -36 1.231
F2SO Thionyl Fluoride 4 A' 378 297 -81 1.273
SF4 Sulfur tetrafluoride 3 A1 532 432 -100 1.233
SF4 Sulfur tetrafluoride 4 A1 228 179 -49 1.273
SF4 Sulfur tetrafluoride 7 B1 353 288 -65 1.225
BrF3 Bromine trifluoride 3 A1 242 181 -61 1.334
BrF3 Bromine trifluoride 6 B2 350 278 -72 1.261
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.280
BrF5 bromine pentafluoride 8 E 415 324 -91 1.282
CaBr2 Calcium dibromide 3 Πu 72 13 -59 5.625
ClF3 Chlorine trifluoride 1 A1 752 612 -140 1.229
ClF3 Chlorine trifluoride 3 A1 328 227 -101 1.443
ClF3 Chlorine trifluoride 6 B2 442 326 -116 1.355
Cl2O Dichlorine monoxide 3 B2 686 512 -174 1.341
SO2Cl2 Sulfuryl chloride 3 A1 408 336 -72 1.215
ZnF Zinc monofluoride 1 Σ 616 438 -178 1.408
ZnCl Zinc monochloride 1 Σ 388 259 -128 1.495
ClSSCl Disulfur dichloride 2 A 466 382 -84 1.221
ClSSCl Disulfur dichloride 5 B 461 367 -94 1.257
NCl3 nitrogen trichloride 3 E 642 497 -145 1.293
PCl5 Phosphorus pentachloride 7 E' 100 79 -21 1.258
OClO- Chlorine dioxide anion 2 A1 418 304 -114 1.376
BCl3+ Boron Trichloride cation 3 E' 1104 854 -249 1.292
S8 Octasulfur 3 B1 411 274 -137 1.497
S8 Octasulfur 10 E3 437 331 -106 1.318
N2O4 Dinitrogen tetroxide 9 B2u 265 192 -73 1.380
N2O3 Dinitrogen trioxide 9 torsion A" 63 142 79 0.445
SF5 Sulfur pentafluoride 3 A1 554 423 -130 1.308
SF5 Sulfur pentafluoride 8 E 525 419 -106 1.253
SF5 Sulfur pentafluoride 9 E 387 289 -98 1.339
C3 carbon trimer 3 Πu 63 -70 -133 -0.910
C4 Carbon tetramer 4 Πg 323 150 -173 2.151
C4 Carbon tetramer 5 Πu 160 127 -33 1.258
ClOOCl Dichlorine dioxide 1 A 750 1220 470 0.615
ClOOCl Dichlorine dioxide 5 B 653 503 -150 1.298
ClOOCl Dichlorine dioxide 6 B 419 334 -85 1.254
S3 Sulfur trimer 2 A1 281 544 263 0.517
SeF4 Selenium tetrafluoride 3 A1 361 297 -64 1.217
SeF4 Selenium tetrafluoride 7 B1 250 194 -56 1.291
SeF4 Selenium tetrafluoride 9 B2 409 331 -78 1.234
HSSSH trisulfane 5 A' 240 189 -51 1.272
ClONO2 Chlorine nitrate 7 A' 273 218 -55 1.254
GeF Germanium monofluoride 1 Σ 809 621 -188 1.302
B4H10 Tetraborane(10) 7 A1 1145 935 -210 1.224
B4H10 Tetraborane(10) 10 A1 827 643 -184 1.286
B4H10 Tetraborane(10) 11 A1 785 577 -208 1.361
B4H10 Tetraborane(10) 12 A1 559 197 -362 2.833
B4H10 Tetraborane(10) 19 A2 662 400 -262 1.653
B4H10 Tetraborane(10) 36 B2 236 338 102 0.697
Cl3- trichloride anion 2 Σu 327 267 -60 1.224
B2H6 Diborane 14 B2u 369 298 -70 1.236
B5H9 pentaborane9 13 B1 240 601 361 0.399
B5H9 pentaborane9 16 B2 1036 771 -265 1.343
B5H9 pentaborane9 18 B2 600 473 -127 1.270
B5H9 pentaborane9 22 E 1409 1020 -389 1.382
OPCl Phosphorus oxychloride 2 A' 308 452 144 0.681
OPCl Phosphorus oxychloride 3 A' 492 278 -214 1.769
BrOBr Bromine oxide 3 B2 629 498 -131 1.263
H2OH2O water dimer 7 A' 143 210 67 0.681
H2OH2O water dimer 11 A" 108 178 70 0.606
H2OH2O water dimer 12 A" 88 -113 -201 -0.782
H2POH Phosphinous acid 9 A" 375 234 -142 1.607
Mg2 Magnesium diatomic 1 Σg 48 102 54 0.471
ClOF3 Chlorine trifluoride oxide 4 A' 482 371 -111 1.300
ClOF3 Chlorine trifluoride oxide 5 A' 319 234 -85 1.364
ClOF3 Chlorine trifluoride oxide 6 A' 224 165 -59 1.356
ClOF3 Chlorine trifluoride oxide 8 A" 499 408 -91 1.222
ClOF3 Chlorine trifluoride oxide 9 A" 412 303 -109 1.358
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.375
ZnCH3 Zinc monomethyl 6 E 315 591 276 0.533
NH2NN+ hydrazoic acid, protonated 6 A' 489 205 -284 2.384
H2CNCN cyanamide, methylene 3 A' 2208 2961 753 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2194 573 0.739
C2H3NO Nitrosoethylene 11 A' 490 329 -161 1.490
SNO Nitrogen oxide sulfide 3 A' 792 506 -286 1.566
ONNO NO dimer 2 A1 239 388 149 0.617
ONNO NO dimer 3 A1 135 282 147 0.478
ONNO NO dimer 4 torsion A2 117 241 124 0.485
ONNO NO dimer 6 B2 429 659 230 0.651
AlNC Aluminum isocyanide 3 Π 100 75 -25 1.334
ClONO chlorine nitrite 4 A' 406 317 -89 1.281
ClONO chlorine nitrite 5 A' 270 146 -124 1.851
ZnCN Zinc monocyanide 3 Π 212 171 -41 1.237