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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/6-31+G**
Calculated values were scaled by 0.9042.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
CH3CONH2 Acetamide 20 A 259 189 -70 1.372
CH3OH Methyl alcohol 12 A" 200 294 94 0.680
CH3COCH3 Acetone 12 A2 77 29 -48 2.688
C2H6O2S Dimethyl sulfone 20 B1 262 214 -48 1.226
C2H4+ Ethylene cation 4 Au 84 345 261 0.243
CH3NH2 methyl amine 14 A" 1195 940 -255 1.271
C2H5Br Ethyl bromide 5 A' 1451 2879 1428 0.504
C2H5Br Ethyl bromide 4 A' 1451 2941 1490 0.493
C2H5Br Ethyl bromide 9 A' 964 1462 498 0.659
C2H5Br Ethyl bromide 8 A' 1061 1464 403 0.724
C2H5Br Ethyl bromide 10 A' 583 1462 879 0.399
C2H5Br Ethyl bromide 6 A' 1386 2879 1493 0.481
C2H5Br Ethyl bromide 11 A' 290 1400 1110 0.207
CH3COCl Acetyl Chloride 15 A" 166 133 -33 1.248
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.416
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 525 -107 1.203
CH3COOCH3 methyl acetate 27 A" 110 77 -33 1.425
C6H4O2 parabenzoquinone 30 B3u 109 85 -24 1.283
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.722
C3H6O 2-Propen-1-ol 21 A 554 434 -121 1.278
C5H12 Pentane 23 A2 131 101 -30 1.303
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.219
C4H8O Furan, tetrahydro- 33 B 137 70 -67 1.963
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 159 -34 1.210
C5H8 Cyclopentene 18 A' 254 141 -113 1.799
C6H4 Benzyne 24 B2 472 281 -191 1.678
C3H6O Oxetane 12 A2 986 813 -173 1.212
C3H6O Oxetane 18 B1 90 73 -17 1.231
C3O2 Carbon suboxide 7 Πu 61 128 67 0.478
HCNO fulminic acid 5 Π 224 548 324 0.409
C5H8 1,4-Pentadiene 33 B 331 99 -232 3.355
C5H8 1,4-Pentadiene 16 A 137 289 152 0.473
C6H10 1,5-Hexadiene 29 Bg 264 160 -104 1.650
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.377
COBr2 Carbonic dibromide 6 B2 512 361 -151 1.420
COBr2 Carbonic dibromide 4 B1 757 538 -219 1.406
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.270
C3H6O2 1,3-Dioxolane 5 A 1480 2885 1405 0.513
C3H6O2 1,3-Dioxolane 4 A 1509 2899 1390 0.521
C3H6O2 1,3-Dioxolane 9 A 1087 1491 404 0.729
C3H6O2 1,3-Dioxolane 6 A 1361 2877 1516 0.473
C3H6O2 1,3-Dioxolane 13 A 658 1243 585 0.529
C2F2 difluoroacetylene 4 Πg 270 442 172 0.611
C6H8 1,3,5-Hexatriene, (E)- 24 Bg 217 180 -37 1.204
C4N2 2-Butynedinitrile 3 Σg 692 576 -116 1.201
C4H6O Cyclobutanone 13 A2 909 631 -278 1.441
C4H6O Cyclobutanone 12 A2 1163 940 -223 1.237
C4H6O Cyclobutanone 20 B1 63 -5 -68 -11.801
CaO Calcium monoxide 1 Σ 732 586 -146 1.249
CH3OCH2CN Methoxyacetonitrile 15 A' 243 180 -63 1.348
CH3OCH2CN Methoxyacetonitrile 24 A" 113 81 -32 1.399
C5H8 1,3-Pentadiene, (E)- 32 A" 129 196 67 0.657
C5H8 1,3-Pentadiene, (E)- 31 A" 361 242 -119 1.489
C2H5 Ethyl radical 9 A' 528 412 -116 1.281
C2H+ Ethynyl cation 3 Π 550 840 290 0.654
CH3 Methyl radical 2 A2" 606 378 -229 1.606
C4H9N Cyclobutylamine 21 A' 174 143 -31 1.216
CH2OH Hydroxymethyl radical 9 A 234 365 131 0.641
CH2OH Hydroxymethyl radical 8 A 482 719 237 0.671
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 82 -276 4.349
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 856 -280 1.327
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 76 -188 3.482
KCl Potassium Chloride 1 Σ 281 234 -47 1.201
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.266
AsH3+ Arsine cation 2 A1 452 711 259 0.636
PCl5 Phosphorus pentachloride 2 A1' 370 268 -102 1.378
N2O4 Dinitrogen tetroxide 4 Au 82 45 -37 1.827
N2O4 Dinitrogen tetroxide 3 Ag 265 410 145 0.647
N2O3 Dinitrogen trioxide 7 A' 205 327 122 0.626
N2O3 Dinitrogen trioxide 9 A" 63 96 33 0.655
N2O3 Dinitrogen trioxide 8 A" 414 618 204 0.670
N2O3 Dinitrogen trioxide 6 A' 241 390 149 0.617
NS Mononitrogen monosulfide 1 Σ 1219 810 -409 1.505
SiN Silicon nitride 1 Σ 1151 837 -315 1.376
C3 carbon trimer 3 Πu 63 149 86 0.426
CaOH Calcium monohydroxide 2 Σ 353 543 190 0.650
CaOH Calcium monohydroxide 3 Π 609 417 -192 1.459
Cu2 Copper dimer 1 Σg 265 167 -97 1.580
PS phosphorus sulfide 1 Σ 739 491 -248 1.505
CP Carbon monophosphide 1 Σ 1240 911 -329 1.362
S3- Sulfur trimer anion 3 B2 594 447 -147 1.328
CuH Copper monohydride 1 Σ 1941 1504 -437 1.291
SiH- silicon monohydride anion 1 Σ 2175 1770 -405 1.229
H3O+ hydronium 2 A1 954 709 -246 1.347
AlO Aluminum monoxide 1 Σ 979 699 -280 1.400
BrO Bromine monoxide 1 Σ 726 593 -133 1.225
ClOO chloroperoxy radical 2 A' 414 648 234 0.639
ClOO chloroperoxy radical 3 A' 201 410 209 0.491
ClOO chloroperoxy radical 1 A' 1443 1081 -362 1.335
PN+ phosphorus nitride cation 1 Σ 1200 684 -516 1.753
AlN Aluminum nitride 1 Σ 747 621 -126 1.203
GeH2 germylene 2 A1 916 1935 1019 0.473
GeH2 germylene 1 A1 1856 928 -928 1.999
Mg2 Magnesium diatomic 1 Σg 51 336 285 0.152
ClS2 Sulfur chloride 1 A' 662 538 -124 1.230
ZnCH3 Zinc monomethyl 6 E 315 581 266 0.542