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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 MP2FU/6-311G*
Calculated values were scaled by 0.9471.

Species Name mode Symmetry Experiment Theory difference ratio
H3O+ hydronium 2 A1 954 720 -234 1.325
FO2 Dioxygen monofluoride 3 A' 376 654 278 0.575
ClOO chloroperoxy radical 2 A' 414 1057 643 0.391
NCO isocyanato radical 1 Σ 1921 2350 429 0.817
GeH2 germylene 1 A1 1856 926 -930 2.004
Mg2 Magnesium diatomic 1 Σg 51 29 -22 1.747
ZnCH3 Zinc monomethyl 6 E 315 622 307 0.506
CH2CHO Vinyloxy radical 10 A" 703 1016 313 0.692
C4H6 Methylenecyclopropane 17 B1 360 258 -102 1.393
O2+ diatomic oxygen cation 1 Σg 1906 1412 -494 1.350
C3 carbon trimer 3 Πu 63 172 108 0.369
CaOH Calcium monohydroxide 2 Σ 353 625 272 0.565
C6H10 2-Hexyne 38 A" 392 254 -138 1.544
CaO Calcium monoxide 1 Σ 732 506 -226 1.447
ZnS Zinc sulfide 1 Σ 459 368 -91 1.248
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 323 -133 1.412
C5H8 1,3-Pentadiene, (E)- 31 A" 361 235 -126 1.537
CN Cyano radical 1 Σ 2069 2710 642 0.763
C2H Ethynyl radical 2 Σ 1841 2341 500 0.786
NH2CN cyanamide 5 A' 408 665 257 0.614
C6H10 1,5-Hexadiene 20 Au 649 540 -109 1.202
COBr2 Carbonic dibromide 6 B2 512 337 -175 1.520
CH3ONO Methyl nitrite 15 A" 186 84 -102 2.210
C2H6O2S Dimethyl sulfone 20 B1 262 213 -49 1.230
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 328 114 0.653
HCN+ hydrogen cyanide cation 2 Σ 1800 2748 948 0.655
CH3CCH propyne 9 E 633 511 -122 1.238
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 527 -105 1.200
C6H5CN phenyl cyanide 20 B1 542 450 -92 1.204
C4H8O2 1,4-Dioxane 19 Au 288 239 -49 1.203
C5H8 Cyclopentene 29 A" 1082 897 -185 1.206
C3H3NO Isoxazole 14 A" 1033 810 -223 1.275
C2H3N3 1H-1,2,4-Triazole 14 A" 990 816 -174 1.214
C4H4N2 Pyridazine 13 A2 421 335 -86 1.257
C6H10 2-Hexyne 24 A' 272 217 -55 1.251
NaOH sodium hydroxide 3 Π 300 209 -91 1.433
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 108 -63 1.591
C2H5 Ethyl radical 9 A' 528 431 -97 1.224
C2H Ethynyl radical 3 Π 372 766 394 0.485
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 859 -277 1.323
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 116 -148 2.276
C2Cl2 dichloroacetylene 4 Πg 333 178 -155 1.872
AsH3+ Arsine cation 2 A1 452 661 209 0.684
NO2 Nitrogen dioxide 3 B2 1618 2378 760 0.680
N2O4 Dinitrogen tetroxide 9 B2u 265 196 -69 1.354
Li2O dilithium oxide 3 Πu 112 58 -53 1.915
CaOH Calcium monohydroxide 3 Π 609 361 -248 1.687
PS phosphorus sulfide 1 Σ 739 1288 549 0.574
ZnH Zinc monohydride 1 Σ 1608 1070 -537 1.502
FO2 Dioxygen monofluoride 1 A' 1487 2694 1207 0.552
CH3COOH Acetic acid 18 A" 93 71 -22 1.310
C6H6 Benzene 7 B2g 995 827 -168 1.204
C2H2 Acetylene 4 Πg 612 384 -228 1.592
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 56 -19 1.332
CH3COOCH3 methyl acetate 27 A" 110 48 -62 2.307
C6H5CHO benzaldehyde 32 A" 688 419 -269 1.641
C6H4O2 parabenzoquinone 30 B3u 109 83 -25 1.306
C3H6O 2-Propen-1-ol 21 A 554 429 -125 1.291
ClOO chloroperoxy radical 3 A' 201 487 286 0.413
C6H5Cl chlorobenzene 18 B1 685 425 -260 1.611
C3H2N2 Malononitrile 6 A1 167 137 -30 1.218
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 151 -42 1.275
C5H8 Cyclopentene 18 A' 254 179 -75 1.420
C6H5F Fluorobenzene 18 B1 685 510 -175 1.342
C6H4F2 1,4-difluorobenzene 16 B2g 692 558 -134 1.240
C5H8 1,4-Pentadiene 16 A 137 293 156 0.468
C6H10 1,5-Hexadiene 14 Ag 351 262 -89 1.339
CO+ carbon monoxide cation 1 Σ 2214 2731 516 0.811
C3H6O2 1,3-Dioxolane 6 A 1361 2851 1490 0.477
C3H6O2 1,3-Dioxolane 13 A 658 1237 579 0.532
C2Cl2+ dichloroacetylene cation 5 Πu 233 182 -51 1.277
ZnCl Zinc monochloride 1 Σ 391 299 -91 1.305
PCl5 Phosphorus pentachloride 2 A1' 370 265 -105 1.396
NO Nitric oxide 1 Σ 1904 3347 1443 0.569
C5H5- cylopentadienyl anion 8 E1" 625 473 -152 1.321
C5H5- cylopentadienyl anion 14 E2" 600 450 -150 1.332
AlO Aluminum monoxide 1 Σ 979 744 -235 1.316
FO2 Dioxygen monofluoride 2 A' 579 1229 650 0.471
SCN thiocyanato radical 1 Σ 1942 2404 462 0.808
GeH2 germylene 2 A1 916 1848 932 0.496
C4H6O2 2,3-Butanedione 21 Bg 240 119 -121 2.009
C6H5F Fluorobenzene 15 B1 997 824 -173 1.209
CH3CCCH3 2-Butyne 16 E" 371 199 -172 1.868
C5H8 1,4-Pentadiene 17 A 102 82 -20 1.241
C6H10 1,5-Hexadiene 29 Bg 264 159 -105 1.658
COBr2 Carbonic dibromide 4 B1 757 499 -258 1.517
C3H6O2 1,3-Dioxolane 4 A 1509 2934 1425 0.514
C6H10 2-Hexyne 25 A' 115 89 -26 1.295
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.211
C5H8 1,3-Pentadiene, (E)- 32 A" 129 186 57 0.694
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 88 -270 4.045
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.715
C4H6O2 2,3-Butanedione 9 Ag 614 507 -107 1.210
C3H4O2 β–Propiolactone 21 A" 113 163 50 0.694
CH3OH Methyl alcohol 12 A" 200 348 148 0.575
CH3NH2 methyl amine 14 A" 1195 947 -248 1.262
HCN+ hydrogen cyanide cation 1 Σ 3050 3666 617 0.832
C6H4O2 parabenzoquinone 17 B2g 241 162 -79 1.486
BF3+ boron trifluoride cation 3 E' 1662 2144 482 0.775
CaF2 Calcium difluoride 2 A1 120 59 -61 2.038
O3 Ozone 3 B2 1042 2153 1111 0.484
N2O3 Dinitrogen trioxide 9 A" 63 164 101 0.384
ClNO2 Nitryl chloride 3 A1 364 280 -84 1.302
SiH- silicon monohydride anion 1 Σ 2175 1737 -438 1.252
C5H8 1,4-Pentadiene 31 B 721 576 -145 1.252
C5H8 1,4-Pentadiene 33 B 331 93 -238 3.546
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.204
C6H8 1,4-Cyclohexadiene 19 B1u 108 61 -47 1.774
C6H8 1,4-Cyclohexadiene 23 B2g 403 320 -83 1.259
C3H6O2 1,3-Dioxolane 5 A 1480 2902 1422 0.510
C4N2 2-Butynedinitrile 3 Σg 692 571 -121 1.213
LiOH lithium hydroxide 3 Π 257 402 146 0.638
CH3 Methyl radical 2 A2" 606 410 -196 1.479
C6H6 Benzene 8 B2g 703 389 -314 1.807
CH3CCH propyne 10 E 328 239 -89 1.373
CBr2F2 Methane, dibromodifluoro- 3 A1 140 330 190 0.424
C6H5CN phenyl cyanide 19 B1 688 532 -156 1.294