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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/cc-pVDZ
Calculated values were scaled by 1.0016.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.628
CH3COOH Acetic acid 18 torsion A" 93 63 -30 1.480
CH3OH Methyl alcohol 12 torsion A" 200 334 134 0.598
CH3SCH3+ dimethyl sulfide cation 15 B1 172 107 -65 1.604
CH3COCl Acetyl Chloride 15 torsion A" 166 137 -29 1.213
C2F6 hexafluoroethane 4 torsion A1u 68 41 -27 1.646
C3F8 perfluoropropane 13 A2 276 210 -66 1.314
CH3COOCH3 methyl acetate 26 torsion A" 136 111 -25 1.231
CH3COOCH3 methyl acetate 27 torsion A" 110 12 -98 9.448
C2Br4 tetrabromoethene 4 Au 66 52 -14 1.265
CH2BrCH2Br Ethane, 1,2-dibromo- 10 torsion Au 118 97 -21 1.211
CH2BrCH2Br Ethane, 1,2-dibromo- 10 A 91 73 -18 1.242
CH3CH2CH2CH3 Butane 5 Ag 1442 414 -1028 3.486
CH3CH2CH2CH3 Butane 8 Ag 1151 818 -333 1.407
CH3CH2CH2CH3 Butane 30 Bu 1461 2948 1487 0.496
CH3CH2CH2CH3 Butane 36 Bu 271 3019 2748 0.090
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.679
CH2ClCHO chloroacetaldehyde 15 torsion A 27 66 39 0.407
CH2ClCHO chloroacetaldehyde 15 A" 59 176 117 0.335
CH3OCHO methyl formate 18 torsion A" 130 101 -29 1.289
CHSNH2 thioformamide 12 A" 393 280 -113 1.405
C3F6 hexafluoropropene 21 A" 60 22 -38 2.688
C4H8O2 1,4-Dioxane 19 Au 288 237 -51 1.215
C2Cl4 Tetrachloroethylene 4 Au 110 92 -18 1.201
C5H8 Cyclopentene 18 torsion A' 254 140 -114 1.809
C2H2N2O Furazan 15 B2 888 703 -185 1.264
C2H2N4 sym-tetrazine 18 B3u 254 163 -91 1.554
CF3CHF2 pentafluoroethane 18 torsion A" 75 53 -22 1.406
NH2CN cyanamide 5 torsion A' 408 643 235 0.634
C4H6O2 2,3-Butanedione 9 Ag 614 500 -114 1.227
C4H6O2 2,3-Butanedione 13 Au 1111 913 -198 1.216
C4H6O2 2,3-Butanedione 21 torsion Bg 240 98 -142 2.445
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 996 -395 1.397
C5H12 Propane, 2,2-dimethyl- 12 T1 203 305 102 0.666
C2H3NO3 Oxamic acid 3 A' 2600 3456 856 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 16 A" 984 797 -187 1.235
C2H3NO3 Oxamic acid 17 A" 815 671 -144 1.215
C2H3NO3 Oxamic acid 20 A" 315 258 -57 1.219
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.258
C3H6O Oxetane 12 A2 986 815 -171 1.209
C3H6O Oxetane 18 B1 90 51 -39 1.760
C3H6O Oxetane 23 B2 1228 976 -252 1.258
C3O2 Carbon suboxide 7 Πu 61 100 39 0.613
HCNO fulminic acid 5 torsion Π 224 -290 -514 -0.774
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 649 -2430 4.745
C5H8 1,4-Pentadiene 16 A 137 292 155 0.468
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.218
CH3ONO Methyl nitrite 9 A' 627 500 -127 1.255
CH3ONO Methyl nitrite 15 torsion A" 186 126 -60 1.471
CH3SSCH3 Disulfide, dimethyl 13 torsion A 117 97 -20 1.212
C6H6 Benzvalene 10 A1 996 730 -266 1.364
C2F2 difluoroacetylene 4 Πg 270 130 -140 2.070
P(CH3)3 trimethylphosphine 22 E 259 198 -61 1.308
H2CS- thioformaldehyde anion 4 B1 450 -227 -677 -1.981
C4H6O Cyclobutanone 12 A2 1163 910 -253 1.278
C4H6O Cyclobutanone 13 A2 909 590 -319 1.541
C4H6O Cyclobutanone 20 B1 63 20 -43 3.077
SiF2 Silicon difluoride 2 A1 278 227 -51 1.224
SiF2+ Silicon difluoride cation 2 A1 350 246 -104 1.423
CFCl2 dichlorofluoromethyl radical 2 A' 747 563 -184 1.326
FCO+ Carbonyl fluoride cation 3 Π 650 533 -117 1.220
CH3OO methylperoxy radical 12 torsion A" 170 134 -36 1.272
CH3 Methyl radical 2 torsion A2" 606 462 -144 1.311
C4H9N Cyclobutylamine 21 A' 174 110 -64 1.586
SF6 Sulfur Hexafluoride 5 T2g 525 434 -91 1.209
CH2OH Hydroxymethyl radical 9 torsion A 234 451 217 0.519
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 875 -261 1.298
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 161 -103 1.642
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 106 -252 3.383
HCCN cyanomethylene 5 Π 129 -205 -334 -0.628
SO2F2 Sulfuryl fluoride 3 A1 544 447 -97 1.218
SO2F2 Sulfuryl fluoride 4 A1 385 305 -80 1.260
SO2F2 Sulfuryl fluoride 5 A2 388 310 -78 1.251
SO2F2 Sulfuryl fluoride 7 B1 539 439 -100 1.228
SO2F2 Sulfuryl fluoride 9 B2 553 443 -110 1.248
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.658
C4H6 Methylenecyclopropane 17 B1 360 277 -83 1.299
CH2Cl chloromethyl radical 4 B1 402 -149 -551 -2.691
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 98 -24 1.241
CHONH2 formamide 12 torsion A" 289 -40 -328 -7.287
C2H4+ Ethylene cation 4 torsion Au 84 -598 -682 -0.141
C2H6O2S Dimethyl sulfone 7 A1 703 580 -123 1.213
C2H6O2S Dimethyl sulfone 9 A1 294 243 -51 1.209
C2H6O2S Dimethyl sulfone 13 A2 326 255 -71 1.280
C2H6O2S Dimethyl sulfone 19 B1 396 315 -81 1.256
C2H6O2S Dimethyl sulfone 20 B1 262 189 -73 1.387
C2H6O2S Dimethyl sulfone 26 B2 771 642 -129 1.202
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 551 -121 1.219
CH3SOCH3 Dimethyl sulfoxide 22 A" 695 572 -123 1.216
CH3SOCH3 Dimethyl sulfoxide 23 A" 333 275 -58 1.209
C4H10O Ethoxy ethane 12 A1 240 186 -54 1.288
C4H10O Ethoxy ethane 20 A2 137 101 -36 1.352
C4H10O Ethoxy ethane 28 B1 126 102 -24 1.239
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.298
CH3SO2NH2 methanesulfonamide 12 A' 533 431 -102 1.236
CH3SO2NH2 methanesulfonamide 13 A' 493 409 -84 1.204
CH3SO2NH2 methanesulfonamide 21 A" 429 345 -84 1.244
HClO4 perchloric acid 4 A' 1038 861 -177 1.205
HClO4 perchloric acid 5 A' 711 592 -119 1.202
HClO4 perchloric acid 6 A' 569 451 -118 1.261
HClO4 perchloric acid 7 A' 548 421 -127 1.300
HClO4 perchloric acid 8 A' 405 311 -94 1.303
HClO4 perchloric acid 10 A" 576 452 -124 1.273
HClO4 perchloric acid 11 A" 408 315 -93 1.293
HClO4 perchloric acid 12 A" 191 121 -70 1.583
ClFO3 Perchloryl fluoride 1 A1 1061 873 -188 1.215
ClFO3 Perchloryl fluoride 3 A1 549 425 -124 1.292
ClFO3 Perchloryl fluoride 4 E 1315 1083 -232 1.214
ClFO3 Perchloryl fluoride 5 E 589 459 -130 1.284
ClFO3 Perchloryl fluoride 6 E 405 301 -104 1.346
BF3+ boron trifluoride cation 5 B2 1791 1097 -694 1.633
PF5 Phosphorus pentafluoride 7 torsion E' 174 135 -39 1.288
H2SO4 Sulfuric acid 4 A 831 681 -150 1.220
H2SO4 Sulfuric acid 5 A 548 448 -100 1.223
H2SO4 Sulfuric acid 7 A 379 310 -69 1.223
H2SO4 Sulfuric acid 13 B 558 458 -100 1.218
H2SO4 Sulfuric acid 14 B 506 418 -88 1.212
SOCl2 thionyl chloride 3 A' 344 285 -59 1.208
SOCl2 thionyl chloride 4 A' 194 146 -48 1.331
PCl3 Phosphorus trichloride 4 E 198 163 -35 1.217
F2SO Thionyl Fluoride 3 A' 530 432 -99 1.229
F2SO Thionyl Fluoride 4 A' 378 285 -93 1.326
SF4 Sulfur tetrafluoride 3 A1 532 421 -111 1.265
SF4 Sulfur tetrafluoride 4 A1 228 181 -47 1.259
SF4 Sulfur tetrafluoride 7 B1 353 279 -74 1.267
BrF3 Bromine trifluoride 3 A1 242 173 -69 1.395
BrF3 Bromine trifluoride 6 B2 350 270 -80 1.297
HSO3F Fluorosulfonic acid 7 A 562 455 -107 1.236
HSO3F Fluorosulfonic acid 8 A 551 441 -110 1.251
HSO3F Fluorosulfonic acid 9 A 518 428 -90 1.209
HSO3F Fluorosulfonic acid 11 A 390 306 -84 1.276
FNO3 Fluorine nitrate 7 A' 303 251 -52 1.209
CaBr2 Calcium dibromide 3 Πu 72 14 -58 5.218
ClF3 Chlorine trifluoride 1 A1 752 611 -141 1.231
ClF3 Chlorine trifluoride 3 A1 328 211 -117 1.555
ClF3 Chlorine trifluoride 6 B2 442 311 -131 1.420
Cl2O Dichlorine monoxide 3 B2 686 517 -169 1.327
SO2Cl2 Sulfuryl chloride 3 A1 408 316 -92 1.292
SO2Cl2 Sulfuryl chloride 4 A1 218 167 -51 1.306
SO2Cl2 Sulfuryl chloride 5 A2 282 227 -55 1.244
SO2Cl2 Sulfuryl chloride 7 B1 388 300 -88 1.293
SO2Cl2 Sulfuryl chloride 9 B2 362 299 -63 1.211
BrOCl Bromine hypochlorite 1 A' 676 561 -115 1.204
ClSSCl Disulfur dichloride 2 A 466 384 -82 1.215
ClSSCl Disulfur dichloride 5 B 461 373 -88 1.237
NCl3 nitrogen trichloride 3 E 642 491 -151 1.308
PCl5 Phosphorus pentachloride 5 E' 592 493 -99 1.201
PCl5 Phosphorus pentachloride 7 E' 100 73 -27 1.369
PCl5 Phosphorus pentachloride 8 E" 282 234 -48 1.206
OClO- Chlorine dioxide anion 1 A1 790 648 -142 1.218
OClO- Chlorine dioxide anion 2 A1 418 292 -126 1.432
OClO Chlorine dioxide 1 A1 946 788 -158 1.201
OClO Chlorine dioxide 2 A1 448 365 -83 1.228
OClO Chlorine dioxide 3 B2 1110 884 -226 1.256
BCl3+ Boron Trichloride cation 3 E' 1104 835 -268 1.321
S8 Octasulfur 3 B1 411 264 -147 1.557
S8 Octasulfur 10 E3 437 324 -113 1.349
N2O4 Dinitrogen tetroxide 9 B2u 265 171 -94 1.547
N2O3 Dinitrogen trioxide 9 torsion A" 63 143 80 0.441
SCl2 Sulfur dichloride 3 B2 535 443 -92 1.207
SF5 Sulfur pentafluoride 3 A1 554 409 -145 1.353
SF5 Sulfur pentafluoride 8 E 525 407 -118 1.290
SF5 Sulfur pentafluoride 9 E 387 285 -102 1.358
C3O Tricarbon monoxide 5 Π 109 181 72 0.601
SiC2 Silicon dicarbide 3 B2 196 60 -136 3.271
C3 carbon trimer 3 Πu 63 161 98 0.394
ClOOCl Dichlorine dioxide 1 A 750 1161 411 0.646
ClOOCl Dichlorine dioxide 5 B 653 506 -147 1.290
ClOOCl Dichlorine dioxide 6 B 419 339 -80 1.235
S3- Sulfur trimer anion 3 B2 594 488 -107 1.219
S3 Sulfur trimer 2 A1 281 538 257 0.523
SeF4 Selenium tetrafluoride 3 A1 361 300 -61 1.205
SeF4 Selenium tetrafluoride 7 B1 250 197 -53 1.267
SeF4 Selenium tetrafluoride 9 B2 409 334 -75 1.223
F3PO Phosphoryl fluoride 5 E 482 400 -82 1.206
SF5Cl sulfur chloropentafluoride 4 A1 404 330 -74 1.223
SF5Cl sulfur chloropentafluoride 5 B1 504 417 -87 1.210
SF5Cl sulfur chloropentafluoride 9 E 592 483 -110 1.227
SF5Cl sulfur chloropentafluoride 10 E 441 367 -74 1.202
SF5Cl sulfur chloropentafluoride 11 E 273 222 -51 1.229
SF2 sulfur difluoride 2 A1 355 291 -64 1.221
HSSSH trisulfane 8 B 480 399 -81 1.203
HSSSH trisulfane 5 A' 240 184 -56 1.305
HSSSH trisulfane 8 A" 480 400 -80 1.200
ClONO2 Chlorine nitrate 7 A' 273 210 -63 1.301
GeF Germanium monofluoride 1 Σ 809 644 -165 1.257
BH3PH3 borane phosphine 12 E 447 365 -82 1.225
OPCl Phosphorus oxychloride 2 A' 308 448 140 0.687
OPCl Phosphorus oxychloride 3 A' 492 270 -222 1.822
BrOBr Bromine oxide 3 B2 629 497 -132 1.265
H2POH Phosphinous acid 9 A" 375 208 -168 1.808
ClOF3 Chlorine trifluoride oxide 4 A' 482 357 -125 1.349
ClOF3 Chlorine trifluoride oxide 5 A' 319 228 -91 1.400
ClOF3 Chlorine trifluoride oxide 6 A' 224 158 -66 1.420
ClOF3 Chlorine trifluoride oxide 8 A" 499 397 -102 1.255
ClOF3 Chlorine trifluoride oxide 9 A" 412 290 -122 1.419
CHFCl Chlorofluoromethyl radical 6 A 540 383 -157 1.409
ClS2 Sulfur chloride 2 A' 450 367 -83 1.225
BrONO2 Bromine nitrate 5 A' 564 459 -105 1.230
HNB hydrogen nitrogen boron 3 Π 433 348 -84 1.242
NH2NN+ hydrazoic acid, protonated 6 A' 489 384 -105 1.274
H2CNCN cyanamide, methylene 3 A' 2208 2979 771 0.741
H2CNCN cyanamide, methylene 4 A' 1621 2191 570 0.740
C2H3NO Nitrosoethylene 11 A' 490 330 -160 1.483
SNO Nitrogen oxide sulfide 3 A' 792 492 -300 1.609
ONNO NO dimer 2 A1 239 382 143 0.627
ONNO NO dimer 3 A1 135 283 148 0.476
ONNO NO dimer 4 torsion A2 117 242 125 0.484
ONNO NO dimer 6 B2 429 650 221 0.660
SOH+ Sulfur Monoxide, protonated 2 A' 1150 954 -196 1.205
SFCl Sulfur chloride fluoride 3 A' 277 230 -47 1.206
ClONO chlorine nitrite 4 A' 406 317 -89 1.282
ClONO chlorine nitrite 5 A' 270 154 -116 1.752
HSO3 Hydroxysulfonyl radical 3 A 1296 1025 -271 1.265
HSO3 Hydroxysulfonyl radical 5 A 759 618 -141 1.228
HSO3 Hydroxysulfonyl radical 6 A 538 443 -96 1.216
H2OH2O water dimer 7 A' 143 215 72 0.664
H2OH2O water dimer 11 A" 108 201 93 0.536
H2OH2O water dimer 12 A" 88 -127 -215 -0.690
B5H9 pentaborane9 13 B1 240 603 363 0.398
B5H9 pentaborane9 16 B2 1036 774 -262 1.338
B5H9 pentaborane9 18 B2 600 448 -152 1.339
B5H9 pentaborane9 22 E 1409 1032 -377 1.366
B4H10 Tetraborane(10) 7 A1 1145 945 -200 1.211
B4H10 Tetraborane(10) 10 A1 827 643 -184 1.286
B4H10 Tetraborane(10) 11 A1 785 530 -255 1.482
B4H10 Tetraborane(10) 12 A1 559 211 -348 2.651
B4H10 Tetraborane(10) 19 A2 662 398 -264 1.663