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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 HSEh1PBE/6-31G*
Calculated values were scaled by 0.951.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 73 -20 1.278
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.649
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.253
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 306 92 0.699
C2H6O2S Dimethyl sulfone 13 A2 326 269 -57 1.212
CH3OH Methyl alcohol 12 A" 200 330 130 0.605
CH3OH Methyl alcohol 12 A" 200 330 130 0.605
CH3OH Methyl alcohol 12 A" 200 330 130 0.605
CH3OH Methyl alcohol 12 A" 200 330 130 0.605
CH3COCH3 Acetone 12 A2 77 23 -54 3.330
C2H4+ Ethylene cation 2 Ag 1488 3034 1545 0.491
C2H4+ Ethylene cation 11 B1u 2979 1413 -1566 2.109
HCN+ hydrogen cyanide cation 2 Σ 1800 3099 1299 0.581
CHONH2 formamide 12 A" 289 139 -150 2.076
C2H5Br Ethyl bromide 4 A' 1451 2983 1532 0.486
C2H5Br Ethyl bromide 5 A' 1451 2923 1472 0.496
C2H5Br Ethyl bromide 6 A' 1386 2923 1537 0.474
C2H5Br Ethyl bromide 9 A' 964 1438 474 0.671
C2H5Br Ethyl bromide 10 A' 583 1438 855 0.406
C2H5Br Ethyl bromide 11 A' 290 1364 1074 0.213
CH3COCl Acetyl Chloride 15 A" 166 133 -33 1.247
CBr2F2 Methane, dibromodifluoro- 3 A1 140 323 183 0.433
C2F6 hexafluoroethane 4 A1u 68 47 -21 1.450
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.208
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.227
CH3COCH2CH3 2-Butanone 33 A" 87 -25 -112 -3.438
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.354
C6H5CN phenyl cyanide 4 A1 2242 3080 838 0.728
C6H5CN phenyl cyanide 5 A1 1602 3063 1461 0.523
C6H5CN phenyl cyanide 6 A1 1496 3063 1567 0.488
C6H5CN phenyl cyanide 7 A1 1193 2262 1069 0.527
C6H5CN phenyl cyanide 8 A1 1179 2262 1083 0.521
C6H5CN phenyl cyanide 9 A1 1029 1602 573 0.642
C6H5CN phenyl cyanide 10 A1 1002 1602 600 0.626
C6H5CN phenyl cyanide 11 A1 762 1472 710 0.517
C6H5CN phenyl cyanide 12 A1 462 1472 1010 0.314
C3H6O 2-Propen-1-ol 22 A 377 312 -65 1.209
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.667
C5H12 Pentane 23 A2 131 109 -22 1.202
C4H8S Thiophene, tetrahydro- 3 A 2922 1316 -1606 2.220
C4H8S Thiophene, tetrahydro- 4 A 2862 1265 -1597 2.262
C4H8S Thiophene, tetrahydro- 5 A 1464 1199 -265 1.221
C4H8S Thiophene, tetrahydro- 6 A 1441 1013 -428 1.423
C4H8S Thiophene, tetrahydro- 7 A 1321 870 -451 1.518
C4H8S Thiophene, tetrahydro- 8 A 1276 675 -601 1.890
C4H8S Thiophene, tetrahydro- 9 A 1213 281 -932 4.314
C4H8S Thiophene, tetrahydro- 10 A 1131 2981 1850 0.379
C4H8S Thiophene, tetrahydro- 11 A 1023 1436 413 0.712
C4H8S Thiophene, tetrahydro- 17 A 290 499 209 0.582
C5H8 Cyclopentene 18 A' 254 143 -111 1.782
C2H4O3 trioxolane124 21 B 193 157 -36 1.233
CH2NN diazomethane 2 A1 2101 3083 982 0.682
CH2NN diazomethane 3 A1 1415 2162 747 0.654
CH2NN diazomethane 4 A1 1175 2162 987 0.543
C4H6O2 2,3-Butanedione 9 Ag 614 506 -108 1.214
C4H6O2 2,3-Butanedione 13 Au 1111 918 -193 1.210
C4H6O2 2,3-Butanedione 21 Bg 240 103 -137 2.338
C6H4 Benzyne 24 B2 472 380 -92 1.242
C5H12 Propane, 2,2-dimethyl- 12 T1 203 304 101 0.667
C3O2 Carbon suboxide 7 Πu 61 114 53 0.537
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.390
C2H3NO3 Oxamic acid 18 A" 745 616 -129 1.208
C2H3NO3 Oxamic acid 17 A" 815 664 -151 1.228
C2H3NO3 Oxamic acid 16 A" 984 790 -194 1.246
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.278
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C3H6O Oxetane 12 A2 986 807 -179 1.221
C3H6O Oxetane 18 B1 90 36 -53 2.470
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.208
CH2D2 methane-d2 6 B1 3013 2252 -761 1.338
CH2D2 methane-d2 8 B2 2234 3040 806 0.735
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.218
NaOH sodium hydroxide 3 Π 300 -145 -445 -2.067
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 342 -114 1.334
C2H+ Ethynyl cation 3 Π 550 893 343 0.616
CH3 Methyl radical 2 A2" 606 441 -166 1.376
CH3OO methylperoxy radical 12 A" 170 135 -35 1.260
CH3+ methyl cation 4 E' 1370 3134 1764 0.437
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 150 -114 1.765
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 100 -258 3.581
HOCO Hydrocarboxyl radical 2 A' 1797 3408 1611 0.527
HOCO Hydrocarboxyl radical 3 A' 1261 1832 571 0.688
HOCO Hydrocarboxyl radical 4 A' 1088 1832 744 0.594
HOCO Hydrocarboxyl radical 5 A' 620 1260 640 0.492
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 865 -271 1.313
CH2OH Hydroxymethyl radical 9 A 234 423 189 0.553
C4H6 Methylenecyclopropane 17 B1 360 280 -80 1.284
C2Cl2+ dichloroacetylene cation 5 Πu 233 179 -54 1.305
MgF2 Magnesium fluoride 3 Πu 165 133 -32 1.239
H2O+ water cation 2 A1 1408 3184 1776 0.442
NH3+ ammonia cation 4 E' 1507 3415 1908 0.441
SF4 Sulfur tetrafluoride 4 A1 228 185 -43 1.234
ZnCN Zinc monocyanide 3 Π 212 59 -153 3.619
PCl5 Phosphorus pentachloride 2 A1' 370 269 -101 1.374
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.330
C3 carbon trimer 3 Πu 63 136 72 0.467
C3 carbon trimer 3 Πu 63 136 72 0.467
C3 carbon trimer 3 Πu 63 136 72 0.467
C3 carbon trimer 3 Πu 63 136 72 0.467
N2O3 Dinitrogen trioxide 9 A" 63 142 79 0.445
CaOH Calcium monohydroxide 2 Σ 353 602 249 0.586
CaOH Calcium monohydroxide 3 Π 609 340 -269 1.791
Cu2 Copper dimer 1 Σg 265 384 120 0.688
NH2- amino anion 2 A1 1523 2960 1437 0.515
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
SF5Cl sulfur chloropentafluoride 5 B1 625 446 -179 1.402
SF5Cl sulfur chloropentafluoride 7 B2 505 302 -203 1.670
SF5Cl sulfur chloropentafluoride 11 E 397 238 -159 1.670
B2Cl4 Diboron tetrachloride 1 A1 1122 1787 665 0.628
B2Cl4 Diboron tetrachloride 8 E 512 228 -284 2.244
B2Cl4 Diboron tetrachloride 9 E 104 -116 -220 -0.893
NH4+ ammonium cation 4 T2 1447 3358 1910 0.431
BF4- tetrafluoroboron anion 4 T2 524 1089 565 0.481
H2OH2O water dimer 11 A" 108 163 55 0.663
H2OH2O water dimer 12 A" 88 -34 -122 -2.567
H2OH2O water dimer 12 A" 88 -34 -122 -2.567
N2H2 trans-diazine 2 Ag 1583 3096 1513 0.511
H3O+ hydronium 2 A1 954 3386 2432 0.282
Al2 Aluminum diatomic 1 Σg 286 207 -79 1.379
ClOO chloroperoxy radical 2 A' 414 290 -124 1.427
ClOO chloroperoxy radical 3 A' 201 129 -72 1.560
Cl3- trichloride anion 2 Σu 327 268 -59 1.222
H3O+ hydronium 4 E 1626 3482 1856 0.467
ZnH2 Zinc hydride 3 Πu 633 492 -140 1.285
H2OH2O water dimer 6 A' 311 450 139 0.691
H2OH2O water dimer 6 A' 311 450 139 0.691
H2OH2O water dimer 7 A' 143 232 89 0.617
H2OH2O water dimer 7 A' 143 232 89 0.617
H2OH2O water dimer 11 A" 108 163 55 0.663
H2POH Phosphinous acid 9 A" 375 250 -125 1.499
Mg2 Magnesium diatomic 1 Σg 51 88 37 0.583
Mg2 Magnesium diatomic 1 Σg 51 88 37 0.583
Mg2 Magnesium diatomic 1 Σg 51 88 37 0.583
Mg2 Magnesium diatomic 1 Σg 51 88 37 0.583
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
AlH4- Aluminum tetrahydride anion 4 T2 771 1586 815 0.486