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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 MP2FC/cc-pVDZ
Calculated values were scaled by 0.9525.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 164 51 0.688
CH3OH Methyl alcohol 12 A" 200 336 136 0.596
CH3COCH3 Acetone 12 A2 77 49 -28 1.571
C2H6O2S Dimethyl sulfone 13 A2 326 267 -59 1.222
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.274
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 310 96 0.690
CH3NH2 methyl amine 14 A" 1195 940 -255 1.271
HCN+ hydrogen cyanide cation 1 Σ 3050 3757 707 0.812
HCN+ hydrogen cyanide cation 2 Σ 1800 2788 988 0.646
CBr2F2 Methane, dibromodifluoro- 3 A1 140 328 188 0.427
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 522 -110 1.210
CH3COCH2CH3 2-Butanone 33 A" 87 27 -60 3.224
CH3COOCH3 methyl acetate 27 A" 110 65 -45 1.695
C10H8 naphthalene 27 B2g 770 509 -261 1.512
C6H4O2 parabenzoquinone 30 B3u 109 88 -21 1.236
C3H6O 2-Propen-1-ol 21 A 554 424 -130 1.306
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.724
C5H12 Pentane 23 A2 131 105 -26 1.251
C3H2N2 Malononitrile 6 A1 167 135 -32 1.240
C4H8O Furan, tetrahydro- 33 B 137 44 -93 3.096
C4H8O2 1,4-Dioxane 19 Au 288 239 -49 1.203
C5H8 Cyclopentene 18 A' 254 186 -68 1.368
C3H3NO Isoxazole 14 A" 1033 836 -197 1.235
C4H4N2 Pyridazine 13 A2 421 347 -74 1.213
NH2CN cyanamide 5 A' 408 719 311 0.567
C4H6O2 2,3-Butanedione 13 Au 1111 912 -199 1.218
C4H6O2 2,3-Butanedione 21 Bg 240 119 -121 2.023
C4H6O2 2,3-Butanedione 9 Ag 614 507 -107 1.210
C2H3NO3 Oxamic acid 21 A" 162 29 -133 5.528
C2H3NO3 Oxamic acid 20 A" 315 172 -143 1.834
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.274
C2H3NO3 Oxamic acid 17 A" 815 652 -163 1.250
C2H3NO3 Oxamic acid 16 A" 984 798 -186 1.234
C2H3NO3 Oxamic acid 18 A" 745 610 -135 1.222
C2H3NO3 Oxamic acid 3 A' 2600 3456 856 0.752
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C5H8 1,4-Pentadiene 31 B 721 582 -139 1.239
C5H8 1,4-Pentadiene 33 B 331 97 -234 3.413
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.217
C6H10 1,5-Hexadiene 29 Bg 264 176 -88 1.504
C6H10 1,5-Hexadiene 14 Ag 351 260 -91 1.352
COBr2 Carbonic dibromide 6 B2 512 334 -178 1.535
COBr2 Carbonic dibromide 4 B1 757 501 -256 1.511
CH3SSCH3 Disulfide, dimethyl 13 A 117 94 -23 1.248
CO+ carbon monoxide cation 1 Σ 2214 2728 514 0.812
C3H6O2 1,3-Dioxolane 6 A 1361 2850 1489 0.478
C3H6O2 1,3-Dioxolane 13 A 658 1223 565 0.538
C3H6O2 1,3-Dioxolane 4 A 1509 2942 1433 0.513
C3H6O2 1,3-Dioxolane 5 A 1480 2910 1430 0.509
C6H10 2-Hexyne 25 A' 115 92 -23 1.252
C6H10 2-Hexyne 38 A" 392 323 -69 1.215
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 138 -32 1.230
C4N2 2-Butynedinitrile 3 Σg 692 574 -118 1.207
NaOH sodium hydroxide 3 Π 300 226 -74 1.328
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 210 66 0.687
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 332 -124 1.374
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.407
C5H8 1,3-Pentadiene, (E)- 32 A" 129 199 70 0.648
C5H8 1,3-Pentadiene, (E)- 31 A" 361 242 -119 1.489
C2H5 Ethyl radical 9 A' 528 434 -95 1.218
CN Cyano radical 1 Σ 2069 2709 640 0.764
C2H Ethynyl radical 3 Π 372 769 397 0.483
C2H Ethynyl radical 2 Σ 1841 2327 486 0.791
CH3 Methyl radical 2 A2" 606 365 -242 1.662
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 860 -276 1.321
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 136 -128 1.935
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 95 -263 3.782
CCl3 Trichloromethyl radical 2 A1 251 360 109 0.697
CH2CHO Vinyloxy radical 10 A" 703 1024 321 0.687
C4H6 Methylenecyclopropane 17 B1 360 263 -97 1.367
C2Cl2 dichloroacetylene 4 Πg 333 267 -66 1.249
C2Cl2+ dichloroacetylene cation 5 Πu 233 181 -52 1.291
ClFO3 Perchloryl fluoride 6 E 405 336 -69 1.207
BF3+ boron trifluoride cation 3 E' 1662 2102 441 0.790
O2+ diatomic oxygen cation 1 Σg 1906 1373 -533 1.388
AsH3+ Arsine cation 2 A1 452 685 233 0.660
FNO3 Fluorine nitrate 6 A' 455 374 -81 1.216
BrF5 bromine pentafluoride 6 B2 281 217 -64 1.298
O3 Ozone 3 B2 1042 2183 1141 0.477
NO Nitric oxide 1 Σ 1904 3488 1584 0.546
NO2 Nitrogen dioxide 3 B2 1618 2258 640 0.716
N2O4 Dinitrogen tetroxide 9 B2u 265 185 -80 1.430
N2O3 Dinitrogen trioxide 9 A" 63 169 106 0.373
NS+ nitrogen sulfide cation 1 Σ 1415 1146 -269 1.235
C3 carbon trimer 3 Πu 63 185 121 0.344
PS phosphorus sulfide 1 Σ 739 1284 545 0.576
ClNO2 Nitryl chloride 3 A1 364 297 -66 1.223
SiH- silicon monohydride anion 1 Σ 2175 1775 -400 1.226
PO+ phosphorus monoxide cation 1 Σ 1405 1157 -248 1.215
AlO Aluminum monoxide 1 Σ 979 731 -248 1.340
ClONO2 Chlorine nitrate 6 A' 434 356 -78 1.220
FO2 Dioxygen monofluoride 1 A' 1487 2788 1301 0.533
FO2 Dioxygen monofluoride 3 A' 376 649 273 0.579
FO2 Dioxygen monofluoride 2 A' 579 1205 626 0.481
SCN thiocyanato radical 1 Σ 1942 2424 481 0.801
ClOO chloroperoxy radical 3 A' 201 488 287 0.412
ClOO chloroperoxy radical 2 A' 414 1044 631 0.396
PN Phosphorus mononitride 1 Σ 1337 1066 -271 1.254
NCO isocyanato radical 1 Σ 1921 2364 443 0.813
GeH2 germylene 2 A1 916 1906 990 0.481
GeH2 germylene 1 A1 1856 933 -923 1.988
H2OH2O water dimer 11 A" 108 166 58 0.651
Mg2 Magnesium diatomic 1 Σg 51 20 -31 2.580
BrONO Bromine nitrite 4 A' 391 321 -71 1.220