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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
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.656
CH3CONH2 Acetamide 20 A 259 209 -50 1.240
CH3COOH Acetic acid 18 A" 93 65 -28 1.421
CH3OH Methyl alcohol 12 A" 200 321 121 0.623
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
CH3NH2 methyl amine 14 A" 1195 942 -253 1.268
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 226 -50 1.224
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.232
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 21 A 554 425 -129 1.304
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.684
C5H12 Pentane 23 A2 131 103 -28 1.266
C3H2N2 Malononitrile 6 A1 167 138 -29 1.209
C4H8O Furan, tetrahydro- 33 B 137 38 -99 3.572
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
C2H3N3 1H-1,2,4-Triazole 18 A" 640 501 -139 1.278
C2H4O3 trioxolane124 21 B 193 158 -35 1.224
NH2CN cyanamide 5 A' 408 632 224 0.646
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.241
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.387
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
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
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
C3O2 Carbon suboxide 7 Πu 61 172 111 0.355
HCNO fulminic acid 5 Π 224 122 -102 1.842
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
C5H8 1,4-Pentadiene 31 B 721 587 -134 1.229
C5H8 1,4-Pentadiene 33 B 331 99 -232 3.337
C6H10 1,5-Hexadiene 14 Ag 351 253 -98 1.388
C6H10 1,5-Hexadiene 29 Bg 264 179 -85 1.476
C3H8O2S (Methylsulphonyl)ethane 29 ?a 491 406 -85 1.208
C3H8O2S (Methylsulphonyl)ethane 32 ?a 324 261 -63 1.241
C3H8O2S (Methylsulphonyl)ethane 33 ?a 257 211 -46 1.217
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.226
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.234
C3H6O2 1,3-Dioxolane 4 A 1509 2928 1419 0.515
C3H6O2 1,3-Dioxolane 5 A 1480 2902 1422 0.510
C3H6O2 1,3-Dioxolane 6 A 1361 2842 1481 0.479
C3H6O2 1,3-Dioxolane 13 A 658 1222 564 0.538
C2F2 difluoroacetylene 4 Πg 270 179 -91 1.507
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 141 -29 1.210
NaOH sodium hydroxide 3 Π 300 207 -93 1.447
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 207 63 0.696
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, (E)- 31 A" 361 250 -111 1.445
C5H8 1,3-Pentadiene, (E)- 32 A" 129 202 73 0.637
C2H5 Ethyl radical 9 A' 528 429 -99 1.230
C2H+ Ethynyl cation 3 Π 550 787 238 0.698
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)- 11 A1 1136 856 -280 1.327
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
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
BF3+ boron trifluoride cation 3 E' 1662 920 -741 1.806
BF3+ boron trifluoride cation 4 E' 411 -133 -544 -3.080
SF4 Sulfur tetrafluoride 4 A1 228 189 -39 1.206
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
C4 Carbon tetramer 4 Πg 323 525 202 0.616
SiH- silicon monohydride anion 1 Σ 2175 1712 -463 1.270
ClOO chloroperoxy radical 2 A' 414 261 -152 1.583
ClOO chloroperoxy radical 3 A' 201 104 -97 1.935
H2OH2O water dimer 12 A" 88 59 -29 1.491