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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/3-21G*
Calculated values were scaled by 0.9535.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C4H10O Ethoxy ethane 12 A1 240 172 -68 1.398
C4H10O Ethoxy ethane 20 A2 137 108 -29 1.269
C4H10O Ethoxy ethane 28 B1 126 93 -33 1.353
CH3CONH2 Acetamide 20 A 259 383 125 0.675
CH3COOH Acetic acid 11 A' 657 517 -140 1.271
CH3COOH Acetic acid 18 torsion A" 93 70 -23 1.337
CH3OH Methyl alcohol 12 torsion A" 200 377 177 0.530
C2H6O2S Dimethyl sulfone 13 A2 326 248 -78 1.312
C2H4+ Ethylene cation 4 torsion Au 84 -625 -709 -0.135
HCN+ hydrogen cyanide cation 3 Π 760 1394 634 0.545
CH2I2 Diiodomethane 3 A1 704 461 -243 1.527
CH2I2 Diiodomethane 4 A1 285 106 -179 2.697
CH2I2 Diiodomethane 7 B1 896 678 -218 1.322
CH2I2 Diiodomethane 9 B2 738 539 -199 1.368
CHONH2 formamide 12 torsion A" 289 456 168 0.633
HNCO Isocyanic acid 4 A' 777 572 -204 1.357
CH3SCH3+ dimethyl sulfide cation 15 B1 172 118 -54 1.461
CHFCl2 fluorodichloromethane 8 A" 807 628 -179 1.285
CCl2O Phosgene 5 B2 849 670 -179 1.267
CFCl3 Trichloromonofluoromethane 4 E 847 669 -178 1.265
CF2Cl2 difluorodichloromethane 6 B1 902 713 -189 1.265
C3F8 perfluoropropane 13 A2 276 191 -85 1.442
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 501 -131 1.261
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 95 -27 1.283
CH3CH2CH2CH3 Butane 5 Ag 1442 402 -1040 3.587
CH3CH2CH2CH3 Butane 8 Ag 1151 790 -361 1.457
CH3CH2CH2CH3 Butane 30 Bu 1461 2839 1378 0.515
CH3CH2CH2CH3 Butane 35 Bu 964 2910 1946 0.331
C3H6O 2-Propen-1-ol 22 A 377 287 -90 1.315
C3H6O 2-Propen-1-ol 24 A 188 99 -89 1.893
CH2ClCHO chloroacetaldehyde 15 torsion A 27 58 31 0.465
CH2ClCHO chloroacetaldehyde 15 A" 59 179 120 0.330
C2H2O2 Ethanedial 7 torsion Au 127 186 59 0.682
CH3OCHO methyl formate 18 torsion A" 130 30 -100 4.321
C3F6 hexafluoropropene 13 A' 289 223 -66 1.295
C3F6 hexafluoropropene 21 A" 60 20 -40 2.936
CH3CH2CHO Propanal 24 torsion A" 135 103 -32 1.315
C4H9N Pyrrolidine 36 A" 65 39 -26 1.655
C4H8O2 1,4-Dioxane 19 Au 288 214 -74 1.348
C5H8 Cyclopentene 18 torsion A' 254 121 -133 2.105
C2H2N2O Furazan 15 B2 888 636 -252 1.396
CH2N4 1H-Tetrazole 10 A' 969 765 -204 1.266
CH2N4 1H-Tetrazole 11 A' 925 697 -228 1.326
C2H4O3 trioxolane124 21 B 193 146 -47 1.325
C4H4N2 Pyridazine 13 A2 421 325 -96 1.296
C2H2N4 sym-tetrazine 5 Au 335 241 -94 1.390
C2H2N4 sym-tetrazine 13 B2u 883 666 -217 1.325
C2H2N4 sym-tetrazine 18 B3u 254 41 -213 6.139
N2H4 Hydrazine 6 A 780 569 -211 1.371
CBrCl2F bromodichlorofluoromethane 7 A" 838 655 -183 1.280
CHF2CH2F Ethane, 1,1,2-trifluoro 17 A 247 193 -54 1.278
C4H6O2 2,3-Butanedione 16 torsion Au 48 -44 -92 -1.103
C4H6O2 2,3-Butanedione 21 torsion Bg 240 -27 -267 -9.030
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 963 -428 1.444
C2N2 Cyanogen 4 Πg 503 752 249 0.669
F2CCCF2 tetrafluoroallene 4 B1 165 130 -35 1.267
Cl2CS Thiophosgene 5 B2 816 647 -169 1.262
C5H12 Propane, 2,2-dimethyl- 12 T1 203 319 116 0.636
C2H3NO3 Oxamic acid 3 A' 2600 3185 585 0.816
C2H3NO3 Oxamic acid 15 A' 328 240 -88 1.364
C2H3NO3 Oxamic acid 17 A" 815 642 -173 1.269
C2H3NO3 Oxamic acid 21 A" 162 113 -49 1.437
C3H6O Oxetane 7 A1 1018 802 -216 1.270
C3H6O Oxetane 23 B2 1228 911 -317 1.348
C3O2 Carbon suboxide 7 Πu 61 146 85 0.417
HCNO fulminic acid 5 torsion Π 224 489 265 0.458
Zn(CH3)2 dimethyl zinc 11 E' 134 -117 -251 -1.148
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 651 -2428 4.733
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
C5H8 1,4-Pentadiene 17 torsion A 102 76 -26 1.337
C5H8 1,4-Pentadiene 17 torsion A 102 76 -26 1.337
P(CH3)3 trimethylphosphine 22 E 259 193 -66 1.343
C2H4F2 1,2-difluoroethane 18 Bu 295 207 -88 1.422
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 180 -47 1.264
CH3ONO Methyl nitrite 15 torsion A" 186 126 -60 1.476
C6H6 Benzvalene 10 A1 996 741 -255 1.344
H2CS- thioformaldehyde anion 4 B1 450 205 -245 2.190
CH3NO nitrosomethane 7 A' 842 663 -179 1.270
C4N2 2-Butynedinitrile 6 Πg 504 902 398 0.559
C4N2 2-Butynedinitrile 8 Πu 472 682 210 0.692
LiOH lithium hydroxide 3 Π 257 376 119 0.683
NaOH sodium hydroxide 3 torsion Π 300 122 -178 2.449
SiF2+ Silicon difluoride cation 2 A1 350 256 -94 1.366
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 327 -129 1.394
CCl2 dichloromethylene 3 B2 758 556 -202 1.362
CFCl chlorofluoromethylene 3 A' 447 346 -101 1.293
CFCl2 dichlorofluoromethyl radical 2 A' 747 499 -248 1.498
FCO+ Carbonyl fluoride cation 3 Π 650 476 -174 1.367
C2H Ethynyl radical 3 torsion Π 372 269 -102 1.379
CH3OO methylperoxy radical 12 torsion A" 170 130 -40 1.305
CH3 Methyl radical 2 torsion A2" 606 461 -145 1.314
CH2OH Hydroxymethyl radical 9 torsion A 234 412 178 0.568
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 842 -294 1.349
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 149 -115 1.769
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 99 -259 3.620
HCCN cyanomethylene 4 Π 383 577 194 0.663
HCCN cyanomethylene 5 Π 129 343 214 0.376
ClNO Nitrosyl chloride 1 A' 1800 1425 -375 1.263
HNCS Isothiocyanic acid 4 A' 615 481 -134 1.279
CH3SO2NH2 methanesulfonamide 11 A' 689 460 -229 1.496
CH3SO2NH2 methanesulfonamide 13 A' 493 350 -143 1.409
OH Hydroxyl radical 1 Σ 3570 3004 -566 1.188
CH2Cl chloromethyl radical 4 B1 402 257 -145 1.565
HClO4 perchloric acid 8 A' 405 321 -84 1.263
HClO4 perchloric acid 12 A" 191 81 -110 2.351
ClFO3 Perchloryl fluoride 6 E 405 316 -89 1.282
BF3+ boron trifluoride cation 5 B2 1791 1092 -699 1.640
HF Hydrogen fluoride 1 Σ 3961 3356 -605 1.180
NH3 Ammonia 2 torsion A1 950 726 -224 1.309
H2SO4 Sulfuric acid 8 A 224 133 -91 1.683
H2SO4 Sulfuric acid 15 torsion B 288 211 -77 1.365
H2SO4 Sulfuric acid 15 torsion B 288 211 -77 1.365
HNO3 Nitric acid 7 A' 579 442 -137 1.309
SOCl2 thionyl chloride 4 A' 194 152 -42 1.275
SOCl2 thionyl chloride 5 A" 455 357 -98 1.274
H2O2 Hydrogen peroxide 4 torsion A 371 65 -306 5.726
CuCl Copper monochloride 1 Σ 414 319 -96 1.301
O2+ diatomic oxygen cation 1 Σg 1873 1299 -574 1.441
F2O Difluorine monoxide 2 A1 461 351 -110 1.313
F2SO Thionyl Fluoride 4 A' 378 292 -86 1.295
FOOF Perfluoroperoxide 1 A 1210 901 -309 1.344
GaF3 Gallium trifluoride 4 E' 192 152 -40 1.262
NF3 Nitrogen trifluoride 2 A1 647 477 -170 1.356
NF3 Nitrogen trifluoride 4 E 492 348 -144 1.415
SF4 Sulfur tetrafluoride 4 A1 228 177 -51 1.286
AsF5 Arsenic pentafluoride 7 E' 123 92 -31 1.334
BeBr2 Beryllium bromide 3 Πu 207 340 133 0.609
BeF2 Beryllium fluoride 3 Πu 343 248 -95 1.384
BrF3 Bromine trifluoride 3 A1 242 185 -57 1.310
BrF3 Bromine trifluoride 6 B2 350 272 -78 1.287
HSO3F Fluorosulfonic acid 12 A 266 200 -66 1.332
FNO Nitrosyl fluoride 1 A' 1844 1399 -445 1.318
FNO3 Fluorine nitrate 7 A' 303 218 -85 1.388
FNO3 Fluorine nitrate 8 A" 709 557 -152 1.274
BrF5 bromine pentafluoride 3 A1 369 289 -80 1.275
BrF5 bromine pentafluoride 8 E 415 321 -94 1.294
CaBr2 Calcium dibromide 3 Πu 72 132 60 0.545
ClF3 Chlorine trifluoride 1 A1 752 595 -157 1.263
ClF3 Chlorine trifluoride 3 A1 328 197 -131 1.663
ClF3 Chlorine trifluoride 6 B2 442 283 -159 1.561
Cl2O Dichlorine monoxide 3 B2 686 525 -161 1.308
SO2Cl2 Sulfuryl chloride 3 A1 408 323 -85 1.263
SO2Cl2 Sulfuryl chloride 7 B1 388 300 -88 1.292
ClSSCl Disulfur dichloride 2 A 466 354 -112 1.316
ClSSCl Disulfur dichloride 5 B 461 339 -122 1.361
NCl3 nitrogen trichloride 3 E 642 473 -169 1.357
O3 Ozone 2 A1 705 518 -187 1.360
OClO- Chlorine dioxide anion 1 A1 790 611 -179 1.293
OClO- Chlorine dioxide anion 2 A1 418 309 -109 1.352
OClO Chlorine dioxide 1 A1 946 742 -204 1.275
NO Nitric oxide 1 Σ 1876 1477 -399 1.270
NO2 Nitrogen dioxide 1 A1 1318 1028 -290 1.283
NO2 Nitrogen dioxide 3 B2 1618 1236 -382 1.309
BCl3+ Boron Trichloride cation 3 E' 1104 802 -302 1.377
NHF2 difluoramine 4 A' 500 372 -128 1.346
S8 Octasulfur 3 B1 411 272 -139 1.509
S8 Octasulfur 10 E3 437 325 -112 1.347
N2O4 Dinitrogen tetroxide 5 B1u 1261 1000 -261 1.261
N2O4 Dinitrogen tetroxide 9 B2u 265 148 -117 1.790
N2O3 Dinitrogen trioxide 1 A' 1832 1433 -399 1.279
N2O3 Dinitrogen trioxide 9 torsion A" 63 142 79 0.443
SF5 Sulfur pentafluoride 3 A1 554 431 -123 1.285
SF5 Sulfur pentafluoride 8 E 525 417 -108 1.260
SF5 Sulfur pentafluoride 9 E 387 280 -107 1.381
C3O Tricarbon monoxide 5 Π 109 179 70 0.607
Li2O dilithium oxide 3 Πu 112 50 -61 2.212
C3 carbon trimer 3 Πu 63 40 -24 1.593
C4 Carbon tetramer 4 Πg 323 -197 -520 -1.637
C4 Carbon tetramer 5 Πu 160 83 -77 1.930
S3 Sulfur trimer 2 A1 281 545 264 0.515
BrNO Nitrosyl bromide 1 A' 1799 1383 -417 1.301
SeF4 Selenium tetrafluoride 7 B1 250 199 -51 1.259
ND3 Ammonia-d3 2 A1 748 552 -196 1.356
XeF4 Xenon tetrafluoride 5 B2u 216 153 -63 1.414
NH2- amino anion 1 A1 3122 2451 -671 1.274
NH2- amino anion 3 B2 3190 2493 -698 1.280
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1097 -426 1.388
N2F2 Dinitrogen difluoride, (E)- 6 Bu 423 330 -93 1.282
SiH2D2 silane-d2 6 B1 2183 1532 -651 1.425
SiH2D2 silane-d2 8 B2 1601 2120 519 0.755
SiH2D2 silane-d2 9 B2 862 667 -195 1.292
SF5Cl sulfur chloropentafluoride 11 E 273 215 -58 1.271
HSSSH trisulfane 5 A' 240 189 -51 1.273
H3O+ hydronium cation 2 A1 954 408 -546 2.339
C2H4O4 Formic acid dimer 2 Ag 2949 1674 -1275 1.762
C2H4O4 Formic acid dimer 6 Ag 1214 826 -388 1.470
C2H4O4 Formic acid dimer 18 Bu 2939 1864 -1075 1.577
C2H4O4 Formic acid dimer 24 Bu 268 485 217 0.552
ClONO2 Chlorine nitrate 7 A' 273 197 -77 1.390
ClONO2 Chlorine nitrate 8 A" 711 558 -153 1.274
NH4 Ammonium radical 2 E 1581 1188 -393 1.331
B4H10 Tetraborane(10) 10 A1 827 651 -176 1.270
B4H10 Tetraborane(10) 11 A1 785 569 -216 1.380
B4H10 Tetraborane(10) 12 A1 559 231 -328 2.420
B4H10 Tetraborane(10) 19 A2 662 379 -283 1.747
B4H10 Tetraborane(10) 33 B2 1064 834 -230 1.275
B4H10 Tetraborane(10) 36 B2 236 358 122 0.659
AlCN Aluminum monocyanide 3 Π 132 273 141 0.483
B5H9 pentaborane9 13 B1 240 586 346 0.409
B5H9 pentaborane9 16 B2 1036 749 -287 1.383
B5H9 pentaborane9 18 B2 600 448 -152 1.340
B5H9 pentaborane9 22 E 1409 1018 -391 1.384
CaS Calcium sulfide 1 Σ 459 360 -99 1.274
OPCl Phosphorus oxychloride 3 A' 492 268 -224 1.835
S2N2 Disulfur dinitride 4 B2u 790 587 -203 1.346
Na2 Sodium diatomic 1 Σg 158 263 105 0.599
H2POH Phosphinous acid 9 A" 375 181 -195 2.078
Mg2 Magnesium diatomic 1 Σg 48 130 83 0.367
ClOF3 Chlorine trifluoride oxide 4 A' 482 367 -115 1.314
ClOF3 Chlorine trifluoride oxide 5 A' 319 219 -100 1.458
ClOF3 Chlorine trifluoride oxide 6 A' 224 161 -63 1.388
ClOF3 Chlorine trifluoride oxide 8 A" 499 387 -112 1.289
ClOF3 Chlorine trifluoride oxide 9 A" 412 290 -122 1.423
CHFCl Chlorofluoromethyl radical 6 A 540 354 -186 1.526
C5H6 Propellane 9 A2" 615 488 -127 1.259
BrONO2 Bromine nitrate 8 A" 728 559 -169 1.302
ZnCH3 Zinc monomethyl 6 E 315 626 311 0.503
H2CNCN cyanamide, methylene 3 A' 2208 2860 652 0.772
H2CNCN cyanamide, methylene 4 A' 1621 2066 445 0.785
C2H3NO Nitrosoethylene 11 A' 490 300 -190 1.632
SNO Nitrogen oxide sulfide 3 A' 792 442 -350 1.792
ONNO NO dimer 1 A1 1868 1450 -419 1.289
ONNO NO dimer 2 A1 239 442 203 0.541
ONNO NO dimer 3 A1 135 285 150 0.472
ONNO NO dimer 4 torsion A2 117 219 102 0.533
ONNO NO dimer 5 B2 1789 1330 -459 1.345
ONNO NO dimer 6 B2 429 632 203 0.679
INO Nitrosyl iodide 1 A' 1785 1367 -418 1.306
INO Nitrosyl iodide 2 A' 216 487 271 0.444
INO Nitrosyl iodide 3 A' 470 243 -227 1.935
SSCl2 Thiothionyl chloride 5 A" 377 296 -81 1.272
AlNC Aluminum isocyanide 3 Π 100 143 43 0.700
SFCl Sulfur chloride fluoride 3 A' 277 219 -58 1.267
ClONO chlorine nitrite 1 A' 1715 1336 -379 1.284
ClONO chlorine nitrite 5 A' 270 182 -88 1.485
BrOO Bromine dioxide 1 A' 1487 1101 -386 1.351
BrONO Bromine nitrite 1 A' 1723 1363 -361 1.265
HSO3 Hydroxysulfonyl radical 3 A 1296 984 -312 1.317
ONONO Nitrosyl nitrite 6 B1 140 105 -35 1.332
ONONO Nitrosyl nitrite 7 B2 1697 1335 -362 1.271