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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 B3LYP/CEP-121G*
Calculated values were scaled by 0.9694.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
CH3OH Methyl alcohol 12 A" 200 324 124 0.617
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
CH3OH Methyl alcohol 12 A" 200 324 124 0.617
CH3CONH2 Acetamide 20 A 259 209 -50 1.240
CH3COOH Acetic acid 18 A" 93 65 -28 1.421
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.656
C2H6O2S Dimethyl sulfone 13 A2 326 267 -59 1.221
C2H6O2S Dimethyl sulfone 19 B1 396 327 -69 1.212
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.341
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.232
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.224
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.223
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.224
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.223
C3F8 perfluoropropane 13 A2 276 213 -63 1.296
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 517 -115 1.223
CH3COOCH3 methyl acetate 27 A" 110 34 -76 3.278
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.684
C3H2N2 Malononitrile 6 A1 167 138 -29 1.209
C5H12 Pentane 23 A2 131 103 -28 1.266
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 158 -35 1.222
C4H8O2 1,4-Dioxane 19 Au 288 234 -54 1.230
C5H8 Cyclopentene 18 A' 254 137 -117 1.858
C2H4O3 trioxolane124 21 B 193 158 -35 1.224
C2H3N3 1H-1,2,4-Triazole 18 A" 640 501 -139 1.278
C4H2 Diacetylene 6 Πg 627 1350 723 0.464
C4H2 Diacetylene 7 Πg 482 690 208 0.698
C6H4 Benzyne 24 B2 472 354 -118 1.334
C5H12 Propane, 2,2-dimethyl- 12 T1 203 298 95 0.681
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.241
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.387
NH2CN cyanamide 5 A' 408 632 224 0.646
HCNO fulminic acid 5 Π 224 122 -102 1.842
C2H3NO3 Oxamic acid 3 A' 2600 3464 864 0.751
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.293
C2H3NO3 Oxamic acid 16 A" 984 780 -204 1.262
C2H3NO3 Oxamic acid 17 A" 815 642 -173 1.268
C2H3NO3 Oxamic acid 18 A" 745 602 -143 1.238
C2H3NO3 Oxamic acid 20 A" 315 242 -73 1.303
C2H3NO3 Oxamic acid 21 A" 162 46 -116 3.507
C3O2 Carbon suboxide 7 Πu 61 172 111 0.355
C3H6O Oxetane 12 A2 986 808 -178 1.221
C3H6O Oxetane 18 B1 90 69 -21 1.308
C3H6O Oxetane 23 B2 1228 992 -236 1.237
C6H10 1,5-Hexadiene 14 Ag 351 253 -98 1.388
C6H10 1,5-Hexadiene 29 Bg 264 179 -85 1.476
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.226
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.234
CH2D2 methane-d2 6 B1 3013 2242 -771 1.344
CH2D2 methane-d2 8 B2 2234 3027 793 0.738
C2F2 difluoroacetylene 4 Πg 270 179 -91 1.507
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 141 -29 1.210
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
NaOH sodium hydroxide 3 Π 300 207 -93 1.447
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.318
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 142 -29 1.207
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 142 -29 1.207
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 142 -29 1.207
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 142 -29 1.207
C2H5 Ethyl radical 9 A' 528 429 -99 1.230
CH2OH Hydroxymethyl radical 9 A 234 418 184 0.560
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 856 -280 1.327
C2H+ Ethynyl cation 3 Π 550 787 238 0.698
CH3OO methylperoxy radical 12 A" 170 127 -43 1.338
CH3 Methyl radical 2 A2" 606 451 -156 1.346
CH3 Methyl radical 2 A2" 606 451 -156 1.346
CH3 Methyl radical 2 A2" 606 451 -156 1.346
CH3 Methyl radical 2 A2" 606 451 -156 1.346
C4H9N Cyclobutylamine 21 A' 174 140 -34 1.242
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 153 -111 1.727
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 104 -254 3.455
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.274
C2Cl2 dichloroacetylene 4 Πg 333 244 -89 1.362
C2Cl2+ dichloroacetylene cation 5 Πu 233 182 -51 1.278
HClO4 perchloric acid 6 A' 569 473 -96 1.204
HClO4 perchloric acid 7 A' 548 452 -96 1.213
HClO4 perchloric acid 8 A' 405 333 -72 1.216
HClO4 perchloric acid 10 A" 576 477 -99 1.207
ClFO3 Perchloryl fluoride 3 A1 549 444 -105 1.235
ClFO3 Perchloryl fluoride 5 E 589 480 -109 1.226
ClFO3 Perchloryl fluoride 6 E 405 318 -87 1.272
SF4 Sulfur tetrafluoride 4 A1 228 189 -39 1.206
BF3+ boron trifluoride cation 4 E' 411 -133 -544 -3.080
BF3+ boron trifluoride cation 3 E' 1662 920 -741 1.806
MgF2 Magnesium fluoride 3 Πu 165 128 -37 1.288
FNO3 Fluorine nitrate 7 A' 303 448 145 0.677
SO2Cl2 Sulfuryl chloride 4 A1 218 180 -38 1.209
PCl5 Phosphorus pentachloride 2 A1' 370 264 -106 1.402
PCl5 Phosphorus pentachloride 7 E' 100 79 -21 1.268
N2O3 Dinitrogen trioxide 9 A" 63 127 64 0.497
C3 carbon trimer 3 Πu 63 301 238 0.210
C3 carbon trimer 3 Πu 63 301 238 0.210
C3 carbon trimer 3 Πu 63 301 238 0.210
C3 carbon trimer 3 Πu 63 301 238 0.210
C4 Carbon tetramer 4 Πg 323 525 202 0.616
SiH- silicon monohydride anion 1 Σ 2175 1712 -463 1.270
SiH- silicon monohydride anion 1 Σ 2175 1712 -463 1.270
SiH- silicon monohydride anion 1 Σ 2175 1712 -463 1.270
SiH- silicon monohydride anion 1 Σ 2175 1712 -463 1.270
SF5Cl sulfur chloropentafluoride 5 B1 625 433 -192 1.443
SF5Cl sulfur chloropentafluoride 7 B2 505 295 -210 1.712
SF5Cl sulfur chloropentafluoride 11 E 397 231 -166 1.716
ClOO chloroperoxy radical 2 A' 414 261 -152 1.583
ClOO chloroperoxy radical 3 A' 201 104 -97 1.935
Cl3- trichloride anion 2 Σu 327 264 -63 1.241
H2OH2O water dimer 12 A" 88 59 -29 1.490
H2OH2O water dimer 12 A" 88 59 -29 1.490
H2POH Phosphinous acid 9 A" 375 238 -138 1.579