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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
HOCO Hydrocarboxyl radical 2 A' 1797 3408 1611 0.527
C4H6 Methylenecyclopropane 17 B1 360 280 -80 1.284
BrF5 bromine pentafluoride 6 B2 281 211 -70 1.330
C3 carbon trimer 3 Πu 63 136 72 0.467
CaOH Calcium monohydroxide 2 Σ 353 602 249 0.586
Cu2 Copper dimer 1 Σg 265 384 120 0.688
H3O+ hydronium 2 A1 954 3386 2432 0.282
H3O+ hydronium 4 E 1626 3482 1856 0.467
N2H2 trans-diazine 2 Ag 1583 3096 1513 0.511
ClOO chloroperoxy radical 2 A' 414 290 -124 1.427
Mg2 Magnesium diatomic 1 Σg 51 88 37 0.583
Al2 Aluminum diatomic 1 Σg 286 207 -79 1.379
ZnCH3 Zinc monomethyl 6 E 315 592 277 0.532
CH2NN diazomethane 3 A1 1415 2162 747 0.654
C2H3NO3 Oxamic acid 16 A" 984 790 -194 1.246
C2H3NO3 Oxamic acid 18 A" 745 616 -129 1.208
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1741 -1229 1.706
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1418 -1511 2.066
C5H8O Methyl cyclopropyl ketone 12 A' 1170 730 -440 1.603
C5H8O Methyl cyclopropyl ketone 13 A' 1096 357 -739 3.069
C5H8 1,3-Pentadiene, (E)- 31 A" 361 249 -112 1.452
CH3+ methyl cation 4 E' 1370 3134 1764 0.437
C4H8O Furan, tetrahydro- 33 B 137 43 -94 3.179
C4H8S Thiophene, tetrahydro- 3 A 2922 1316 -1606 2.220
C4H8S Thiophene, tetrahydro- 6 A 1441 1013 -428 1.423
C4H8S Thiophene, tetrahydro- 26 B 1196 3005 1809 0.398
C4H8S Thiophene, tetrahydro- 32 B 516 864 348 0.597
CH3COCH3 Acetone 12 A2 77 23 -54 3.330
C2H6O2S Dimethyl sulfone 13 A2 326 269 -57 1.212
C2H6O2S Dimethyl sulfone 20 B1 262 209 -53 1.253
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 306 92 0.699
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
C2H5Br Ethyl bromide 5 A' 1451 2923 1472 0.496
CHONH2 formamide 12 A" 289 139 -150 2.076
CH3COCl Acetyl Chloride 15 A" 166 133 -33 1.247
C2F6 hexafluoroethane 4 A1u 68 47 -21 1.450
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.208
C6H5CN phenyl cyanide 5 A1 1602 3063 1461 0.523
C6H5CN phenyl cyanide 10 A1 1002 1602 600 0.626
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1371 -354 1.258
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1190 -268 1.226
C5H8O Methyl cyclopropyl ketone 11 A' 1201 906 -295 1.325
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3023 1995 0.340
C5H8O Methyl cyclopropyl ketone 33 A" 601 1011 410 0.594
NaOH sodium hydroxide 3 Π 300 -145 -445 -2.067
HOCO Hydrocarboxyl radical 3 A' 1261 1832 571 0.688
HOCO Hydrocarboxyl radical 5 A' 620 1260 640 0.492
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 865 -271 1.313
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 150 -114 1.765
NH3+ ammonia cation 4 E' 1507 3415 1908 0.441
CaOH Calcium monohydroxide 3 Π 609 340 -269 1.791
C2H3NO3 Oxamic acid 21 A" 162 68 -94 2.390
C3H6O Oxetane 18 B1 90 36 -53 2.470
C3O2 Carbon suboxide 7 Πu 61 114 53 0.537
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
CH3COOH Acetic acid 18 A" 93 73 -20 1.278
C2H5Br Ethyl bromide 4 A' 1451 2983 1532 0.486
C2H5Br Ethyl bromide 9 A' 964 1438 474 0.671
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.227
CH3COOCH3 methyl acetate 27 A" 110 47 -63 2.354
C6H5CN phenyl cyanide 6 A1 1496 3063 1567 0.488
C6H5CN phenyl cyanide 8 A1 1179 2262 1083 0.521
NH4+ ammonium cation 4 T2 1447 3358 1910 0.431
ClOO chloroperoxy radical 3 A' 201 129 -72 1.560
C3H6O 2-Propen-1-ol 21 A 554 429 -125 1.291
C4H8S Thiophene, tetrahydro- 8 A 1276 675 -601 1.890
C4H8S Thiophene, tetrahydro- 9 A 1213 281 -932 4.314
C4H8S Thiophene, tetrahydro- 28 B 1061 2927 1866 0.362
C5H8 Cyclopentene 18 A' 254 143 -111 1.782
C2H4O3 trioxolane124 21 B 193 157 -36 1.233
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 100 -258 3.581
C2Cl2+ dichloroacetylene cation 5 Πu 233 179 -54 1.305
ZnCN Zinc monocyanide 3 Π 212 59 -153 3.619
PCl5 Phosphorus pentachloride 2 A1' 370 269 -101 1.374
ZnH2 Zinc hydride 3 Πu 633 492 -140 1.285
BF4- tetrafluoroboron anion 4 T2 524 1089 565 0.481
AlH4- Aluminum tetrahydride anion 4 T2 771 1586 815 0.486
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.667
C5H12 Pentane 23 A2 131 109 -22 1.202
C4H8S Thiophene, tetrahydro- 4 A 2862 1265 -1597 2.262
C4H8S Thiophene, tetrahydro- 7 A 1321 870 -451 1.518
CH2NN diazomethane 2 A1 2101 3083 982 0.682
CH2NN diazomethane 4 A1 1175 2162 987 0.543
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1155 -286 1.248
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1022 -364 1.357
C5H8O Methyl cyclopropyl ketone 31 A" 865 1401 536 0.617
C5H8O Methyl cyclopropyl ketone 34 A" 265 579 314 0.458
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.218
C5H8 1,3-Pentadiene, (E)- 32 A" 129 203 74 0.635
C2H+ Ethynyl cation 3 Π 550 893 343 0.616
C4H6O2 2,3-Butanedione 9 Ag 614 506 -108 1.214
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
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.278
C2H3NO3 Oxamic acid 17 A" 815 664 -151 1.228
C3H6O Oxetane 12 A2 986 807 -179 1.221
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.208
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.649
CH3OH Methyl alcohol 12 A" 200 330 130 0.605
CH3NH2 methyl amine 14 A" 1195 943 -252 1.267
C2H5Br Ethyl bromide 6 A' 1386 2923 1537 0.474
C2H5Br Ethyl bromide 11 A' 290 1364 1074 0.213
C6H5CN phenyl cyanide 4 A1 2242 3080 838 0.728
C6H5CN phenyl cyanide 9 A1 1029 1602 573 0.642
C6H5CN phenyl cyanide 11 A1 762 1472 710 0.517
CH2OH Hydroxymethyl radical 9 A 234 423 189 0.553
H2O+ water cation 2 A1 1408 3184 1776 0.442
SF4 Sulfur tetrafluoride 4 A1 228 185 -43 1.234
N2O3 Dinitrogen trioxide 9 A" 63 142 79 0.445
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
NH2- amino anion 2 A1 1523 2960 1437 0.515
SiH- silicon monohydride anion 1 Σ 2175 1743 -432 1.248
C4H6O2 2,3-Butanedione 13 Au 1111 918 -193 1.210
C5H8 1,4-Pentadiene 31 B 721 587 -134 1.228
C5H8 1,4-Pentadiene 33 B 331 99 -232 3.353
C5H8O Methyl cyclopropyl ketone 10 A' 1352 941 -411 1.437
HOCO Hydrocarboxyl radical 4 A' 1088 1832 744 0.594
C3H6O 2-Propen-1-ol 22 A 377 312 -65 1.209
C4H8S Thiophene, tetrahydro- 5 A 1464 1199 -265 1.221
C4H8S Thiophene, tetrahydro- 27 B 1125 2945 1820 0.382
C4H8S Thiophene, tetrahydro- 29 B 1037 1446 409 0.717
C2H5Br Ethyl bromide 10 A' 583 1438 855 0.406
CBr2F2 Methane, dibromodifluoro- 3 A1 140 323 183 0.433
CH3COCH2CH3 2-Butanone 33 A" 87 -25 -112 -3.438
C6H5CN phenyl cyanide 7 A1 1193 2262 1069 0.527
C6H5CN phenyl cyanide 12 A1 462 1472 1010 0.314