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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.)

Bad vibrational frequency predictions

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/6-31+G**
Calculated values were scaled by 0.9886.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 53 -40 1.769
CH3OH Methyl alcohol 12 A" 200 317 117 0.630
CH3OH Methyl alcohol 12 A" 200 311 111 0.643
CH3OH Methyl alcohol 12 A" 200 317 117 0.630
CH3OH Methyl alcohol 12 A" 200 311 111 0.643
CH3CONH2 Acetamide 20 A 259 198 -61 1.307
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.632
C2H6O2S Dimethyl sulfone 13 A2 326 267 -59 1.222
C2H6O2S Dimethyl sulfone 19 B1 396 330 -66 1.202
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.258
CH3COCl Acetyl Chloride 15 A" 166 117 -49 1.422
CBr2F2 Methane, dibromodifluoro- 3 A1 140 321 181 0.437
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 524 -108 1.207
C2F6 hexafluoroethane 4 A1u 68 54 -14 1.257
C3F8 perfluoropropane 13 A2 276 210 -66 1.314
C6H4O2 parabenzoquinone 30 B3u 109 90 -19 1.209
CH3OCHO methyl formate 18 A" 130 108 -22 1.206
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.685
C3H2N2 Malononitrile 6 A1 167 137 -30 1.220
C2Cl4 Tetrachloroethylene 4 Au 110 91 -19 1.206
C5H8 Cyclopentene 18 A' 254 147 -107 1.731
C4H4N2 Pyridazine 13 A2 421 340 -81 1.240
C2H4O3 trioxolane124 21 B 193 159 -34 1.218
C2H2N4 sym-tetrazine 5 Au 335 273 -62 1.229
C2H2N4 sym-tetrazine 18 B3u 254 122 -132 2.078
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.241
C4H6O2 2,3-Butanedione 13 Au 1111 901 -210 1.234
C4H6O2 2,3-Butanedione 21 Bg 240 98 -142 2.454
C2H3NO3 Oxamic acid 3 A' 2600 3466 866 0.750
C2H3NO3 Oxamic acid 15 A' 328 255 -73 1.288
C2H3NO3 Oxamic acid 16 A" 984 783 -201 1.257
C2H3NO3 Oxamic acid 17 A" 815 656 -159 1.241
C2H3NO3 Oxamic acid 18 A" 745 614 -131 1.212
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.438
C5H12 Propane, 2,2-dimethyl- 12 T1 203 313 110 0.649
C3O2 Carbon suboxide 7 Πu 61 163 102 0.373
C5H8 1,4-Pentadiene 16 A 137 289 152 0.474
C6H10 1,5-Hexadiene 14 Ag 351 253 -98 1.385
C6H10 1,5-Hexadiene 20 Au 649 540 -109 1.201
C6H10 1,5-Hexadiene 29 Bg 264 184 -80 1.436
COBr2 Carbonic dibromide 4 B1 757 516 -241 1.467
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.529
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.216
CH3ONO Methyl nitrite 15 A" 186 147 -39 1.268
CH2D2 methane-d2 6 B1 3013 2272 -741 1.326
CH2D2 methane-d2 8 B2 2234 3069 835 0.728
C2F2 difluoroacetylene 4 Πg 270 214 -56 1.263
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 141 -29 1.208
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.695
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.336
CaO Calcium monoxide 1 Σ 732 605 -127 1.209
CH3OO methylperoxy radical 12 A" 170 130 -40 1.303
CH2OH Hydroxymethyl radical 9 A 234 417 183 0.562
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 869 -267 1.308
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 156 -108 1.693
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 103 -255 3.460
SO2F2 Sulfuryl fluoride 4 A1 385 317 -68 1.214
SO2F2 Sulfuryl fluoride 5 A2 388 319 -69 1.215
SO2F2 Sulfuryl fluoride 9 B2 553 460 -93 1.203
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.312
C2Cl2 dichloroacetylene 4 Πg 333 188 -145 1.772
C2Cl2+ dichloroacetylene cation 5 Πu 233 176 -57 1.322
HClO4 perchloric acid 7 A' 548 448 -100 1.223
HClO4 perchloric acid 8 A' 405 330 -75 1.228
HClO4 perchloric acid 10 A" 576 479 -97 1.203
HClO4 perchloric acid 11 A" 408 334 -74 1.221
ClFO3 Perchloryl fluoride 3 A1 549 443 -106 1.239
ClFO3 Perchloryl fluoride 5 E 589 483 -106 1.220
ClFO3 Perchloryl fluoride 6 E 405 314 -91 1.290
BF3+ boron trifluoride cation 3 E' 1662 1116 -545 1.489
BF3+ boron trifluoride cation 4 E' 411 262 -149 1.569
SOCl2 thionyl chloride 4 A' 194 156 -38 1.243
AsH3+ Arsine cation 2 A1 452 666 214 0.678
F2SO Thionyl Fluoride 4 A' 378 296 -81 1.274
SF4 Sulfur tetrafluoride 3 A1 532 431 -101 1.234
SF4 Sulfur tetrafluoride 4 A1 228 177 -51 1.286
SF4 Sulfur tetrafluoride 7 B1 353 284 -69 1.242
HSO3F Fluorosulfonic acid 8 A 551 459 -92 1.201
HSO3F Fluorosulfonic acid 11 A 390 321 -69 1.214
BrF5 bromine pentafluoride 3 A1 369 281 -88 1.312
BrF5 bromine pentafluoride 6 B2 281 177 -104 1.590
BrF5 bromine pentafluoride 8 E 415 332 -83 1.248
ClF3 Chlorine trifluoride 3 A1 328 238 -90 1.376
ClF3 Chlorine trifluoride 6 B2 442 342 -100 1.294
Cl2O Dichlorine monoxide 3 B2 686 547 -139 1.254
BrF3 Bromine trifluoride 3 A1 242 187 -55 1.292
BrF3 Bromine trifluoride 6 B2 350 283 -67 1.237
NCl3 nitrogen trichloride 3 E 642 515 -127 1.247
SO2Cl2 Sulfuryl chloride 4 A1 218 180 -38 1.210
PCl5 Phosphorus pentachloride 2 A1' 370 256 -114 1.445
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.226
C4 Carbon tetramer 4 Πg 323 241 -82 1.342
N2O4 Dinitrogen tetroxide 9 B2u 265 185 -80 1.430
C3 carbon trimer 3 Πu 63 119 56 0.531
C3 carbon trimer 3 Πu 63 119 56 0.531
C3 carbon trimer 3 Πu 63 119 56 0.531
C3 carbon trimer 3 Πu 63 119 56 0.531
N2O3 Dinitrogen trioxide 9 A" 63 129 66 0.489
Li2O dilithium oxide 3 Πu 112 88 -23 1.264
CaOH Calcium monohydroxide 2 Σ 353 562 209 0.628
CaOH Calcium monohydroxide 3 Π 609 368 -241 1.654
SiH- silicon monohydride anion 1 Σ 2175 1763 -412 1.234
SiH- silicon monohydride anion 1 Σ 2175 1763 -412 1.233
SiH- silicon monohydride anion 1 Σ 2175 1763 -412 1.234
SiH- silicon monohydride anion 1 Σ 2175 1763 -412 1.233
SF5Cl sulfur chloropentafluoride 5 B1 625 424 -201 1.473
SF5Cl sulfur chloropentafluoride 7 B2 505 284 -221 1.777
SF5Cl sulfur chloropentafluoride 11 E 397 225 -172 1.761
GeF2 Germanium difluoride 2 A1 263 218 -45 1.206
H3O+ hydronium 2 A1 954 794 -160 1.202
ClONO2 Chlorine nitrate 7 A' 273 217 -56 1.258
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.498
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.498
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.498
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.498
ClS2 Sulfur chloride 2 A' 450 374 -76 1.204
ZnCH3 Zinc monomethyl 6 E 315 588 273 0.536
H2OH2O water dimer 12 A" 88 145 57 0.605
H2OH2O water dimer 12 A" 88 145 57 0.605
H2OH2O water dimer 11 A" 108 182 74 0.592
H2OH2O water dimer 11 A" 108 182 74 0.592
H2OH2O water dimer 8 A' 103 175 72 0.589
H2OH2O water dimer 8 A' 103 175 72 0.589
H2OH2O water dimer 7 A' 143 211 68 0.679
H2OH2O water dimer 7 A' 143 211 68 0.679
GeH2 germylene 2 A1 916 1924 1008 0.476
GeH2 germylene 1 A1 1856 909 -947 2.042
H2POH Phosphinous acid 9 A" 375 239 -136 1.569