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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 HF/6-31G(2df,p)
Calculated values were scaled by 0.9055.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.652
CH3CONH2 Acetamide 20 A 259 213 -45 1.213
CH3OH Methyl alcohol 12 A" 200 297 97 0.674
CH3COCH3 Acetone 12 A2 77 58 -19 1.330
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.267
CH3NH2 methyl amine 14 A" 1195 944 -251 1.266
CHONH2 formamide 12 A" 289 99 -190 2.910
CBr2F2 Methane, dibromodifluoro- 3 A1 140 342 202 0.409
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 525 -107 1.204
CH3COOCH3 methyl acetate 27 A" 110 85 -25 1.297
C6H4O2 parabenzoquinone 30 B3u 109 89 -20 1.223
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.676
C3H6O 2-Propen-1-ol 21 A 554 433 -121 1.279
C5H12 Pentane 23 A2 131 103 -28 1.271
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.216
C4H8O Furan, tetrahydro- 33 B 137 67 -70 2.056
C4H9N Pyrrolidine 36 A" 65 54 -11 1.204
C4H8O2 1,4-Dioxane 19 Au 288 237 -51 1.214
CH3NHCH3 Dimethylamine 24 A" 257 214 -43 1.202
C5H8 Cyclopentene 18 A' 254 137 -117 1.856
C2H3N3 1H-1,2,4-Triazole 18 A" 640 533 -107 1.202
NH2CN cyanamide 5 A' 408 629 221 0.648
C4H6O2 2,3-Butanedione 21 Bg 240 129 -111 1.857
C6H4 Benzyne 24 B2 472 235 -237 2.011
C5H12 Propane, 2,2-dimethyl- 6 E 1451 2918 1467 0.497
C5H12 Propane, 2,2-dimethyl- 10 T1 1461 2916 1455 0.501
C5H12 Propane, 2,2-dimethyl- 7 E 999 1455 456 0.686
C5H12 Propane, 2,2-dimethyl- 3 A1 733 2872 2139 0.255
C5H12 Propane, 2,2-dimethyl- 8 E 335 1068 733 0.314
C5H12 Propane, 2,2-dimethyl- 11 T1 932 1450 518 0.643
C2H3NO3 Oxamic acid 18 A" 745 589 -156 1.265
C2H3NO3 Oxamic acid 15 A' 328 266 -62 1.234
C2H3NO3 Oxamic acid 17 A" 815 645 -170 1.264
C2H3NO3 Oxamic acid 21 A" 162 53 -109 3.054
C2H3NO3 Oxamic acid 3 A' 2600 3482 882 0.747
C3H6O Oxetane 12 A2 986 807 -179 1.222
HCNO fulminic acid 5 Π 224 535 311 0.419
Zn(CH3)2 dimethyl zinc 11 E' 134 99 -35 1.353
C5H8 1,4-Pentadiene 33 B 331 99 -232 3.352
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C6H10 1,5-Hexadiene 29 Bg 264 174 -90 1.519
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.376
COBr2 Carbonic dibromide 6 B2 512 363 -149 1.412
COBr2 Carbonic dibromide 4 B1 757 538 -219 1.407
CH3SSCH3 Disulfide, dimethyl 13 A 117 94 -23 1.243
C3H6O2 1,3-Dioxolane 10 A 1030 1431 401 0.720
C3H6O2 1,3-Dioxolane 6 A 1361 2843 1482 0.479
C3H6O2 1,3-Dioxolane 12 A 939 1341 402 0.700
C3H6O2 1,3-Dioxolane 13 A 658 1249 591 0.527
C3H6O2 1,3-Dioxolane 4 A 1509 2882 1373 0.524
C3H6O2 1,3-Dioxolane 9 A 1087 1490 403 0.730
C3H6O2 1,3-Dioxolane 5 A 1480 2860 1380 0.517
C2F2 difluoroacetylene 4 Πg 270 484 214 0.558
C4N2 2-Butynedinitrile 3 Σg 692 576 -116 1.202
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.676
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 129 -42 1.327
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 360 -96 1.267
C5H8 1,3-Pentadiene, (E)- 32 A" 129 204 75 0.631
C5H8 1,3-Pentadiene, (E)- 31 A" 361 248 -113 1.455
C2H5 Ethyl radical 9 A' 528 428 -100 1.235
C2H Ethynyl radical 3 Π 372 550 178 0.676
C2H+ Ethynyl cation 3 Π 550 865 316 0.635
CH3 Methyl radical 2 A2" 606 291 -316 2.087
CH2OH Hydroxymethyl radical 9 A 234 368 134 0.636
CH2OH Hydroxymethyl radical 8 A 482 750 268 0.643
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 90 -268 3.962
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 850 -286 1.336
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 132 -132 2.006
C2Cl2+ dichloroacetylene cation 4 Πg 318 460 142 0.691
C2Cl2+ dichloroacetylene cation 5 Πu 233 193 -40 1.207
CaF2 Calcium difluoride 2 A1 120 65 -55 1.841
ZnCN Zinc monocyanide 3 Π 212 171 -41 1.237
PCl5 Phosphorus pentachloride 2 A1' 370 275 -95 1.348
N2O4 Dinitrogen tetroxide 4 Au 82 67 -15 1.229
N2O4 Dinitrogen tetroxide 3 Ag 265 422 157 0.628
N2O3 Dinitrogen trioxide 7 A' 205 335 130 0.611
N2O3 Dinitrogen trioxide 9 A" 63 115 52 0.547
N2O3 Dinitrogen trioxide 8 A" 414 641 227 0.646
N2O3 Dinitrogen trioxide 6 A' 241 406 165 0.593
NS Mononitrogen monosulfide 1 Σ 1219 841 -378 1.449
SiN Silicon nitride 1 Σ 1151 875 -276 1.315
Li2O dilithium oxide 3 Πu 112 166 54 0.672
C3 carbon trimer 3 Πu 63 114 51 0.555
CaOH Calcium monohydroxide 2 Σ 353 587 234 0.602
CaOH Calcium monohydroxide 3 Π 609 342 -267 1.779
PS phosphorus sulfide 1 Σ 739 491 -248 1.505
CP Carbon monophosphide 1 Σ 1240 923 -317 1.343
SiH- silicon monohydride anion 1 Σ 2175 1750 -425 1.243
H3O+ hydronium 2 A1 954 756 -198 1.262
ZnH2 Zinc hydride 3 Πu 633 453 -179 1.396
AlO Aluminum monoxide 1 Σ 979 737 -243 1.329
ClOO chloroperoxy radical 2 A' 414 672 259 0.615
ClOO chloroperoxy radical 3 A' 201 426 225 0.473
ClOO chloroperoxy radical 1 A' 1443 1097 -346 1.316
PN+ phosphorus nitride cation 1 Σ 1200 771 -429 1.557
GeH2 germylene 1 A1 1856 935 -921 1.986
Mg2 Magnesium diatomic 1 Σg 51 339 288 0.151
Al2 Aluminum diatomic 1 Σg 286 456 171 0.626
ZnCH3 Zinc monomethyl 6 E 315 567 252 0.555