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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**
Calculated values were scaled by 0.9923.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.631
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.289
C4H10O Ethoxy ethane 20 A2 137 103 -34 1.331
C4H10O Ethoxy ethane 28 B1 126 101 -25 1.243
CH3CONH2 Acetamide 20 A 259 136 -122 1.897
CH3COOH Acetic acid 18 torsion A" 93 67 -26 1.389
CH3OH Methyl alcohol 12 torsion A" 200 331 131 0.604
C2H6O2S Dimethyl sulfone 13 A2 326 259 -67 1.260
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.289
C2H4+ Ethylene cation 4 torsion Au 84 -569 -653 -0.148
C2H2 Acetylene 4 Πg 612 457 -155 1.340
CHONH2 formamide 12 torsion A" 289 80 -208 3.594
CH3SCH3+ dimethyl sulfide cation 15 B1 172 104 -68 1.655
CH3COCl Acetyl Chloride 15 torsion A" 166 128 -38 1.296
C2F6 hexafluoroethane 4 torsion A1u 68 43 -25 1.595
C3F8 perfluoropropane 13 A2 276 209 -67 1.318
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 521 -111 1.213
CH3COOCH3 methyl acetate 26 torsion A" 136 104 -32 1.310
CH3COOCH3 methyl acetate 27 torsion A" 110 18 -92 6.080
C2Br4 tetrabromoethene 4 Au 66 55 -11 1.211
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.244
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 95 -23 1.237
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.531
CH3CH2CH2CH3 Butane 8 Ag 1151 809 -342 1.422
CH3CH2CH2CH3 Butane 30 Bu 1461 2939 1478 0.497
CH3CH2CH2CH3 Butane 36 Bu 271 3007 2736 0.090
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.668
CH2ClCHO chloroacetaldehyde 15 torsion A 27 45 18 0.601
CH2ClCHO chloroacetaldehyde 15 A" 59 166 107 0.355
CH3OCHO methyl formate 18 torsion A" 130 98 -32 1.324
CHSNH2 thioformamide 12 A" 393 304 -89 1.295
C2F4 Tetrafluoroethylene 7 B2g 508 404 -104 1.256
C3F6 hexafluoropropene 21 A" 60 16 -44 3.868
C2Cl4 Tetrachloroethylene 4 Au 110 91 -19 1.211
C5H8 Cyclopentene 18 torsion A' 254 130 -124 1.953
C2H2N2O Furazan 15 B2 888 710 -178 1.251
C2H4O3 trioxolane124 21 B 193 155 -38 1.248
C2H2N4 sym-tetrazine 18 B3u 254 157 -97 1.619
CF3CHF2 pentafluoroethane 18 torsion A" 75 57 -18 1.318
C6F6 hexafluorobenzene 7 B2g 719 461 -258 1.561
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.241
C4H6O2 2,3-Butanedione 21 torsion Bg 240 97 -143 2.485
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 992 -399 1.403
C5H12 Propane, 2,2-dimethyl- 12 T1 203 306 103 0.663
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.271
C2H3NO3 Oxamic acid 16 A" 984 770 -214 1.278
C2H3NO3 Oxamic acid 17 A" 815 665 -150 1.225
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.441
C3H6O Oxetane 18 B1 90 54 -36 1.678
C3H6O Oxetane 23 B2 1228 970 -258 1.265
C3O2 Carbon suboxide 7 Πu 61 134 73 0.456
HCNO fulminic acid 5 torsion Π 224 -236 -460 -0.951
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 657 -2421 4.683
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
HCCCl Chloroacetylene 5 Π 326 255 -71 1.277
P(CH3)3 trimethylphosphine 22 E 259 201 -58 1.289
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.225
CH3ONO Methyl nitrite 15 torsion A" 186 129 -57 1.441
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 97 -20 1.211
C6H6 Benzvalene 10 A1 996 738 -258 1.349
H2CS- thioformaldehyde anion 4 B1 450 -211 -661 -2.135
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 261 -76 1.290
C4H6O Cyclobutanone 12 A2 1163 913 -250 1.273
C4H6O Cyclobutanone 13 A2 909 601 -308 1.513
C4H6O Cyclobutanone 20 B1 63 3 -60 24.400
GeO2 Germanium dioxide 3 Πu 196 155 -40 1.259
SiF2+ Silicon difluoride cation 2 A1 350 273 -77 1.282
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.689
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.320
CCl2 dichloromethylene 3 B2 758 626 -132 1.211
CFCl2 dichlorofluoromethyl radical 2 A' 747 557 -190 1.341
FCO+ Carbonyl fluoride cation 3 Π 650 517 -133 1.257
CH2NH Methanimine 2 A' 3024 1042 -1982 2.902
CH2NH Methanimine 4 A' 1638 3015 1377 0.543
CH2NH Methanimine 5 A' 1452 2909 1457 0.499
CH3OO methylperoxy radical 12 torsion A" 170 128 -42 1.328
CH3 Methyl radical 2 torsion A2" 606 456 -150 1.330
C4H9N Cyclobutylamine 21 A' 174 136 -38 1.276
CH2OH Hydroxymethyl radical 9 torsion A 234 443 209 0.528
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 869 -267 1.307
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 159 -105 1.662
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 106 -252 3.363
HCCN cyanomethylene 5 Π 129 -288 -417 -0.448
SO2F2 Sulfuryl fluoride 4 A1 385 315 -70 1.222
SO2F2 Sulfuryl fluoride 5 A2 388 316 -72 1.228
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.652
CBr2 dibromomethylene 3 B2 660 542 -118 1.217
C4H6 Methylenecyclopropane 17 B1 360 275 -85 1.308
CH2Cl chloromethyl radical 4 B1 402 -109 -511 -3.705
C2Cl2 dichloroacetylene 4 Πg 333 197 -136 1.688
HClO4 perchloric acid 6 A' 569 464 -105 1.226
HClO4 perchloric acid 7 A' 548 427 -121 1.283
HClO4 perchloric acid 8 A' 405 316 -89 1.282
HClO4 perchloric acid 10 A" 576 467 -109 1.235
HClO4 perchloric acid 11 A" 408 317 -91 1.286
HClO4 perchloric acid 12 A" 191 124 -67 1.534
ClFO3 Perchloryl fluoride 3 A1 549 433 -116 1.267
ClFO3 Perchloryl fluoride 5 E 589 472 -117 1.249
ClFO3 Perchloryl fluoride 6 E 405 306 -99 1.324
BF3+ boron trifluoride cation 5 B2 1791 1120 -671 1.599
H2SO4 Sulfuric acid 7 A 379 312 -66 1.212
SOCl2 thionyl chloride 4 A' 194 148 -46 1.314
PCl3 Phosphorus trichloride 4 E 198 162 -36 1.219
MgF2 Magnesium fluoride 3 Πu 165 131 -34 1.257
F2SO Thionyl Fluoride 4 A' 378 298 -80 1.269
SF4 Sulfur tetrafluoride 3 A1 532 435 -97 1.224
SF4 Sulfur tetrafluoride 4 A1 228 168 -60 1.357
BeBr2 Beryllium bromide 3 Πu 207 349 142 0.593
BrF3 Bromine trifluoride 3 A1 242 183 -59 1.324
BrF3 Bromine trifluoride 6 B2 350 279 -71 1.254
HSO3F Fluorosulfonic acid 8 A 551 453 -98 1.215
HSO3F Fluorosulfonic acid 11 A 390 310 -80 1.257
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.280
BrF5 bromine pentafluoride 8 E 415 326 -89 1.271
PBr3 Phosphorus tribromide 4 E 116 93 -23 1.251
ClF3 Chlorine trifluoride 3 A1 328 235 -93 1.394
ClF3 Chlorine trifluoride 6 B2 442 334 -108 1.325
Cl2O Dichlorine monoxide 3 B2 686 512 -174 1.339
SO2Cl2 Sulfuryl chloride 3 A1 408 319 -89 1.277
SO2Cl2 Sulfuryl chloride 4 A1 218 170 -48 1.279
SO2Cl2 Sulfuryl chloride 5 A2 282 232 -50 1.217
SO2Cl2 Sulfuryl chloride 7 B1 388 303 -85 1.279
ClSSCl Disulfur dichloride 2 A 466 370 -96 1.258
ClSSCl Disulfur dichloride 5 B 461 358 -103 1.286
NCl3 nitrogen trichloride 3 E 642 478 -164 1.344
PCl5 Phosphorus pentachloride 7 E' 100 78 -22 1.278
OClO- Chlorine dioxide anion 2 A1 418 307 -111 1.361
BCl3+ Boron Trichloride cation 3 E' 1104 822 -282 1.343
S8 Octasulfur 3 B1 411 262 -149 1.567
S8 Octasulfur 10 E3 437 319 -118 1.371
N2O4 Dinitrogen tetroxide 9 B2u 265 171 -94 1.550
N2O3 Dinitrogen trioxide 9 torsion A" 63 138 75 0.457
SCl2 Sulfur dichloride 3 B2 535 435 -100 1.229
SF5 Sulfur pentafluoride 3 A1 554 418 -135 1.323
SF5 Sulfur pentafluoride 8 E 525 414 -110 1.266
SF5 Sulfur pentafluoride 9 E 387 286 -101 1.354
C3O Tricarbon monoxide 5 Π 109 195 86 0.560
SiC2 Silicon dicarbide 3 B2 196 145 -51 1.353
C3 carbon trimer 3 Πu 63 170 107 0.372
CaOH Calcium monohydroxide 3 Π 353 281 -72 1.256
ClOOCl Dichlorine dioxide 1 A 750 1129 379 0.664
ClOOCl Dichlorine dioxide 5 B 653 500 -153 1.306
ClOOCl Dichlorine dioxide 6 B 419 332 -87 1.262
S3- Sulfur trimer anion 3 B2 594 485 -109 1.225
S3 Sulfur trimer 2 A1 281 529 248 0.531
SeF4 Selenium tetrafluoride 7 B1 250 201 -49 1.245
SF5Cl sulfur chloropentafluoride 4 A1 404 320 -84 1.261
SF5Cl sulfur chloropentafluoride 9 E 592 483 -110 1.227
SF5Cl sulfur chloropentafluoride 11 E 273 217 -56 1.257
SF2 sulfur difluoride 2 A1 355 289 -66 1.230
HSSSH trisulfane 8 B 480 394 -86 1.219
HSSSH trisulfane 5 A' 240 185 -55 1.298
HSSSH trisulfane 8 A" 480 395 -85 1.214
ZnH2 Zinc hydride 3 Πu 633 471 -162 1.344
ClONO2 Chlorine nitrate 7 A' 273 211 -62 1.294
NH4 Ammonium radical 2 E 1581 1296 -285 1.220
B4H10 Tetraborane(10) 10 A1 827 652 -175 1.269
B4H10 Tetraborane(10) 11 A1 785 538 -247 1.458
B4H10 Tetraborane(10) 12 A1 559 208 -351 2.691
B4H10 Tetraborane(10) 19 A2 662 407 -255 1.627
B4H10 Tetraborane(10) 36 B2 236 350 114 0.674
B5H9 pentaborane9 13 B1 240 614 374 0.391
B5H9 pentaborane9 16 B2 1036 778 -258 1.331
B5H9 pentaborane9 18 B2 600 453 -147 1.325
B5H9 pentaborane9 22 E 1409 1061 -348 1.328
OPCl Phosphorus oxychloride 2 A' 308 446 138 0.691
OPCl Phosphorus oxychloride 3 A' 492 270 -222 1.823
BrOBr Bromine oxide 3 B2 629 497 -132 1.266
H2OH2O water dimer 6 A' 311 460 149 0.676
H2OH2O water dimer 7 A' 143 224 81 0.637
H2OH2O water dimer 11 A" 108 182 74 0.595
H2OH2O water dimer 12 A" 88 -113 -201 -0.780
H2POH Phosphinous acid 9 A" 375 223 -152 1.682
ClOF3 Chlorine trifluoride oxide 4 A' 482 376 -106 1.281
ClOF3 Chlorine trifluoride oxide 5 A' 319 247 -72 1.294
ClOF3 Chlorine trifluoride oxide 6 A' 224 161 -63 1.393
ClOF3 Chlorine trifluoride oxide 8 A" 499 408 -91 1.222
ClOF3 Chlorine trifluoride oxide 9 A" 412 324 -88 1.273
CHFCl Chlorofluoromethyl radical 6 A 540 380 -160 1.422
ClS2 Sulfur chloride 2 A' 450 353 -97 1.276
BrONO2 Bromine nitrate 5 A' 564 456 -108 1.236
HNB hydrogen nitrogen boron 3 Π 433 351 -82 1.233
ZnCH3 Zinc monomethyl 6 E 315 602 287 0.524
NH2NN+ hydrazoic acid, protonated 6 A' 489 272 -217 1.796
H2CNCN cyanamide, methylene 3 A' 2208 2977 769 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2179 558 0.744
C2H3NO Nitrosoethylene 11 A' 490 329 -161 1.488
SNO Nitrogen oxide sulfide 3 A' 792 492 -301 1.611
ONNO NO dimer 2 A1 239 374 135 0.639
ONNO NO dimer 3 A1 135 275 140 0.489
ONNO NO dimer 4 torsion A2 117 234 117 0.501
ONNO NO dimer 6 B2 429 641 212 0.670
SSCl2 Thiothionyl chloride 5 A" 377 307 -70 1.226
SFCl Sulfur chloride fluoride 3 A' 277 228 -49 1.217
ClONO chlorine nitrite 4 A' 406 290 -116 1.399
ClONO chlorine nitrite 5 A' 270 155 -115 1.747
ZnCN Zinc monocyanide 3 Π 212 -81 -293 -2.630
HSO3 Hydroxysulfonyl radical 3 A 1296 1045 -252 1.241
HSO3 Hydroxysulfonyl radical 5 A 759 626 -133 1.213