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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/6-31G(2df,p)
Calculated values were scaled by 0.965.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 76 -17 1.224
C3H4O2 β–Propiolactone 21 A" 113 180 67 0.628
CH3CONH2 Acetamide 20 A 259 198 -61 1.307
CH3COCH3 Acetone 12 A2 77 50 -27 1.545
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 311 111 0.643
CH3OH Methyl alcohol 12 A" 200 313 113 0.639
CH3OH Methyl alcohol 12 A" 200 311 111 0.643
C2H6O2S Dimethyl sulfone 20 B1 262 198 -64 1.323
C2H5Br Ethyl bromide 8 A' 1061 3001 1940 0.354
C2H5Br Ethyl bromide 9 A' 964 2982 2018 0.323
C2H5Br Ethyl bromide 10 A' 583 2929 2346 0.199
C2H5Br Ethyl bromide 11 A' 290 1446 1156 0.201
CHONH2 formamide 12 A" 289 148 -140 1.944
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 228 -48 1.210
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 228 -48 1.210
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 228 -48 1.210
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 228 -48 1.210
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.229
CBr2F2 Methane, dibromodifluoro- 3 A1 140 326 186 0.429
C2F6 hexafluoroethane 4 A1u 68 55 -13 1.243
C3F8 perfluoropropane 13 A2 276 212 -64 1.303
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 524 -108 1.206
CH3COCH2CH3 2-Butanone 14 A' 1089 3041 1952 0.358
CH3COCH2CH3 2-Butanone 15 A' 997 3013 2016 0.331
CH3COCH2CH3 2-Butanone 16 A' 939 2944 2005 0.319
CH3COCH2CH3 2-Butanone 17 A' 760 2930 2170 0.259
CH3COCH2CH3 2-Butanone 18 A' 590 2909 2319 0.203
CH3COCH2CH3 2-Butanone 19 A' 413 1751 1338 0.236
CH3COCH2CH3 2-Butanone 20 A' 260 1445 1185 0.180
CH3COOCH3 methyl acetate 27 A" 110 46 -64 2.415
C6H5CHO benzaldehyde 25 A' 224 1285 1061 0.174
C6H5CHO benzaldehyde 24 A' 437 1306 869 0.335
C6H5CHO benzaldehyde 23 A' 617 1379 762 0.447
C6H5CHO benzaldehyde 22 A' 649 1433 784 0.453
C6H5CHO benzaldehyde 21 A' 825 1467 642 0.562
C6H5CHO benzaldehyde 20 A' 996 1566 570 0.636
C6H5CHO benzaldehyde 19 A' 1026 1582 556 0.649
C6H5CHO benzaldehyde 18 A' 1074 1736 662 0.619
C6H5CHO benzaldehyde 17 A' 1158 2773 1615 0.418
C6H5CHO benzaldehyde 16 A' 1168 3055 1887 0.382
C6H5CHO benzaldehyde 15 A' 1202 3065 1863 0.392
C6H5CHO benzaldehyde 14 A' 1276 3077 1801 0.415
C6H5CHO benzaldehyde 13 A' 1314 3086 1772 0.426
C6H5CHO benzaldehyde 12 A' 1387 3094 1707 0.448
CH2CHCHO Acrolein 6 A' 1625 3123 1498 0.520
CH2CHCHO Acrolein 7 A' 1420 3072 1652 0.462
CH2CHCHO Acrolein 8 A' 1360 3035 1675 0.448
CH2CHCHO Acrolein 9 A' 1275 2767 1492 0.461
CH2CHCHO Acrolein 10 A' 1158 1740 582 0.665
CH2CHCHO Acrolein 11 A' 912 1626 714 0.561
CH2CHCHO Acrolein 12 A' 564 1407 843 0.401
CH2CHCHO Acrolein 13 A' 327 1349 1022 0.242
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.670
C2H5CN ethyl cyanide 9 A' 1077 3022 1945 0.356
C2H5CN ethyl cyanide 10 A' 1005 2948 1943 0.341
C2H5CN ethyl cyanide 11 A' 836 2941 2105 0.284
C2H5CN ethyl cyanide 12 A' 545 2280 1735 0.239
C2H5CN ethyl cyanide 13 A' 226 1452 1226 0.156
CH3OCHO methyl formate 18 A" 130 106 -24 1.223
C4H8O Furan, tetrahydro- 17 A 286 236 -50 1.214
C4H8O2 1,4-Dioxane 19 Au 288 237 -51 1.217
C5H8 Cyclopentene 18 A' 254 129 -125 1.972
C2H4O3 trioxolane124 21 B 193 155 -38 1.246
C3H3N3 1,3,5-Triazine 10 E' 1410 3053 1643 0.462
C3H3N3 1,3,5-Triazine 12 E' 657 1393 736 0.472
C6H4 Benzyne 24 B2 472 352 -120 1.340
C4H6O2 2,3-Butanedione 9 Ag 614 505 -109 1.216
C4H6O2 2,3-Butanedione 13 Au 1111 922 -189 1.204
C4H6O2 2,3-Butanedione 21 Bg 240 105 -135 2.285
C5H12 Propane, 2,2-dimethyl- 12 T1 203 293 90 0.692
C2H3NO3 Oxamic acid 3 A' 2600 3476 876 0.748
C2H3NO3 Oxamic acid 15 A' 328 260 -68 1.263
C2H3NO3 Oxamic acid 16 A" 984 811 -173 1.213
C2H3NO3 Oxamic acid 17 A" 815 659 -156 1.236
C2H3NO3 Oxamic acid 18 A" 745 617 -128 1.207
C2H3NO3 Oxamic acid 21 A" 162 69 -93 2.335
C3H6O Oxetane 12 A2 986 806 -180 1.224
C3H6O Oxetane 18 B1 90 72 -18 1.248
C3H6O Oxetane 23 B2 1228 1007 -221 1.219
HCNO fulminic acid 5 Π 224 96 -128 2.339
Zn(CH3)2 dimethyl zinc 11 E' 134 97 -37 1.387
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
COBr2 Carbonic dibromide 4 B1 757 517 -240 1.464
COBr2 Carbonic dibromide 6 B2 512 339 -173 1.509
C2H3Br vinyl bromide 4 A' 1602 3138 1536 0.511
C2H3Br vinyl bromide 5 A' 1373 3104 1731 0.442
C2H3Br vinyl bromide 6 A' 1258 3047 1789 0.413
C2H3Br vinyl bromide 7 A' 1005 1611 606 0.624
C2H3Br vinyl bromide 8 A' 612 1361 749 0.450
C2H3Br vinyl bromide 9 A' 344 1242 898 0.277
C6H10 1,5-Hexadiene 14 Ag 351 257 -94 1.366
C6H10 1,5-Hexadiene 29 Bg 264 187 -77 1.410
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.220
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.206
CH2D2 methane-d2 6 B1 3013 2251 -762 1.338
CH2D2 methane-d2 8 B2 2234 3041 807 0.735
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 141 -29 1.205
NaOH sodium hydroxide 3 Π 300 102 -198 2.948
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 351 -105 1.299
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.691
CH3OCH2CN Methoxyacetonitrile 15 A' 243 177 -66 1.372
C2H+ Ethynyl cation 3 Π 550 785 236 0.700
CH3OCH2CN Methoxyacetonitrile 24 A" 113 85 -28 1.332
C4H9N Cyclobutylamine 21 A' 174 140 -34 1.242
CH3OO methylperoxy radical 12 A" 170 123 -47 1.377
CH3 Methyl radical 2 A2" 606 456 -150 1.330
CH3 Methyl radical 2 A2" 606 456 -150 1.330
CH3 Methyl radical 2 A2" 606 456 -150 1.330
CH3 Methyl radical 2 A2" 606 456 -150 1.330
HOCO Hydrocarboxyl radical 2 A' 1797 3460 1663 0.519
HOCO Hydrocarboxyl radical 3 A' 1261 1810 549 0.697
HOCO Hydrocarboxyl radical 5 A' 620 1040 420 0.596
HOCO Hydrocarboxyl radical 2 A' 1853 3670 1817 0.505
HOCO Hydrocarboxyl radical 3 A' 1210 1842 632 0.657
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.550
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 861 -275 1.319
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 151 -113 1.750
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 101 -257 3.529
C4H6 Methylenecyclopropane 17 B1 360 293 -67 1.229
HClO4 perchloric acid 12 A" 191 155 -36 1.234
C2Cl2+ dichloroacetylene cation 5 Πu 233 185 -48 1.261
BF3+ boron trifluoride cation 3 E' 1662 988 -673 1.681
BF3+ boron trifluoride cation 4 E' 411 75 -336 5.516
AsH3+ Arsine cation 2 A1 452 677 225 0.667
GaF3 Gallium trifluoride 4 E' 192 111 -81 1.731
BrF5 bromine pentafluoride 6 B2 281 232 -49 1.209
CaF2 Calcium difluoride 2 A1 120 94 -26 1.281
Li2O dilithium oxide 3 Πu 112 165 53 0.677
ZnCN Zinc monocyanide 3 Π 212 127 -85 1.666
N2O4 Dinitrogen tetroxide 9 B2u 265 220 -45 1.206
N2O3 Dinitrogen trioxide 3 A' 1305 1864 559 0.700
Cu2 Copper dimer 1 Σg 265 406 141 0.652
N2O3 Dinitrogen trioxide 4 A' 773 1693 920 0.457
N2O3 Dinitrogen trioxide 5 A' 627 1342 715 0.467
PCl5 Phosphorus pentachloride 2 A1' 370 265 -105 1.396
PCl5 Phosphorus pentachloride 7 E' 100 83 -17 1.201
N2O3 Dinitrogen trioxide 6 A' 241 788 547 0.306
N2O3 Dinitrogen trioxide 7 A' 205 648 443 0.317
N2O3 Dinitrogen trioxide 9 A" 63 144 81 0.439
C3 carbon trimer 3 Πu 63 164 101 0.386
C3 carbon trimer 3 Πu 63 166 103 0.382
C3 carbon trimer 3 Πu 63 164 101 0.386
C3 carbon trimer 3 Πu 63 166 103 0.382
SiH- silicon monohydride anion 1 Σ 2175 1769 -406 1.229
SiH- silicon monohydride anion 1 Σ 2175 1769 -406 1.229
SiH- silicon monohydride anion 1 Σ 2175 1769 -406 1.229
SiH- silicon monohydride anion 1 Σ 2175 1769 -406 1.229
CaOH Calcium monohydroxide 2 Σ 353 615 262 0.574
CaOH Calcium monohydroxide 3 Π 609 330 -279 1.845
ZnH2 Zinc hydride 3 Πu 633 398 -235 1.590
H3O+ hydronium 2 A1 954 793 -161 1.204
SF5Cl sulfur chloropentafluoride 5 B1 625 470 -155 1.331
SF5Cl sulfur chloropentafluoride 7 B2 505 314 -191 1.610
SF5Cl sulfur chloropentafluoride 11 E 397 247 -150 1.610
ClOO chloroperoxy radical 2 A' 414 328 -86 1.261
ClOO chloroperoxy radical 3 A' 201 116 -85 1.737
Cl3- trichloride anion 2 Σu 327 261 -66 1.255
H2OH2O water dimer 8 A' 103 148 45 0.698
H2OH2O water dimer 11 A" 108 163 55 0.663
H2OH2O water dimer 12 A" 88 -35 -123 -2.541
CH3C(O)OO acetyl peroxy radical 7 A' 1106 3066 1960 0.361
CH3C(O)OO acetyl peroxy radical 8 A' 977 2963 1986 0.330
CH3C(O)OO acetyl peroxy radical 9 A' 743 1844 1101 0.403
CH3C(O)OO acetyl peroxy radical 10 A' 545 1403 858 0.389
CH3C(O)OO acetyl peroxy radical 11 A' 500 1344 844 0.372
CH3C(O)OO acetyl peroxy radical 12 A' 348 1162 814 0.299
ZnCH3 Zinc monomethyl 6 E 315 575 260 0.548
H2POH Phosphinous acid 9 A" 375 254 -121 1.476
HCCOH ethynol 3 A' 2198 3643 1445 0.603
HCCOH ethynol 4 A' 1232 3394 2162 0.363
HCCOH ethynol 5 A' 1072 2231 1159 0.481