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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 B2PLYP/6-31G*
Calculated values were scaled by 0.9492.

Species Name mode Symmetry Experiment Theory difference ratio
FO2 Dioxygen monofluoride 3 A' 376 556 180 0.676
Mg2 Magnesium diatomic 1 Σg 51 26 -25 1.957
Al2 Aluminum diatomic 1 Σg 286 208 -78 1.376
ZnCH3 Zinc monomethyl 6 E 315 594 279 0.530
C6H10 2-Hexyne 38 A" 392 316 -76 1.242
C5H8O Methyl cyclopropyl ketone 4 A' 2970 1690 -1280 1.757
C5H8O Methyl cyclopropyl ketone 5 A' 2929 1438 -1491 2.036
C5H8O Methyl cyclopropyl ketone 12 A' 1170 727 -443 1.610
C5H8O Methyl cyclopropyl ketone 13 A' 1096 357 -739 3.067
C5H8O Methyl cyclopropyl ketone 32 A" 822 1177 355 0.699
C5H8 1,3-Pentadiene, (E)- 31 A" 361 245 -116 1.476
CH2OH Hydroxymethyl radical 8 A 482 690 208 0.699
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.315
ClFO3 Perchloryl fluoride 6 E 405 330 -75 1.229
BrF5 bromine pentafluoride 6 B2 281 206 -75 1.361
C3 carbon trimer 3 Πu 63 170 106 0.374
CaOH Calcium monohydroxide 2 Σ 353 601 248 0.588
Cu2 Copper dimer 1 Σg 265 386 122 0.685
CH2NN diazomethane 6 B1 406 337 -69 1.203
NH2CN cyanamide 5 A' 408 612 204 0.667
C2H3NO3 Oxamic acid 16 A" 984 773 -211 1.273
C2H3NO3 Oxamic acid 18 A" 745 611 -134 1.220
C3H6O Oxetane 23 B2 1228 1002 -226 1.226
CH3COCH3 Acetone 12 A2 77 45 -32 1.718
C2H6O2S Dimethyl sulfone 13 A2 326 269 -57 1.210
C2H6O2S Dimethyl sulfone 20 B1 262 208 -54 1.259
CHONH2 formamide 12 A" 289 -73 -362 -3.928
CH3COCl Acetyl Chloride 15 A" 166 132 -34 1.255
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.356
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 520 -112 1.214
C4H8O Furan, tetrahydro- 33 B 137 39 -98 3.500
C4H8S Thiophene, tetrahydro- 3 A 2922 1327 -1595 2.201
C4H8S Thiophene, tetrahydro- 6 A 1441 1015 -426 1.420
C4H8S Thiophene, tetrahydro- 26 B 1196 3007 1811 0.398
C4H8S Thiophene, tetrahydro- 32 B 516 871 355 0.592
C3H3NO Isoxazole 14 A" 1033 846 -187 1.221
C5H8O Methyl cyclopropyl ketone 6 A' 1725 1376 -349 1.254
C5H8O Methyl cyclopropyl ketone 7 A' 1458 1185 -273 1.230
C5H8O Methyl cyclopropyl ketone 11 A' 1201 890 -311 1.349
C5H8O Methyl cyclopropyl ketone 30 A" 1028 3026 1998 0.340
C5H8O Methyl cyclopropyl ketone 33 A" 601 1020 419 0.589
NaOH sodium hydroxide 3 Π 300 -119 -419 -2.525
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 862 -274 1.317
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 141 -123 1.868
OH- hydroxide anion 1 Σ 3738 3299 -439 1.133
C2Cl2 dichloroacetylene 4 Πg 333 213 -120 1.565
N2O4 Dinitrogen tetroxide 9 B2u 265 208 -57 1.271
CaOH Calcium monohydroxide 3 Π 609 343 -266 1.775
CH3COOH Acetic acid 18 A" 93 77 -16 1.203
C2H4+ Ethylene cation 4 Au 84 -324 -408 -0.259
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 59 -16 1.268
CH3COOCH3 methyl acetate 27 A" 110 54 -56 2.022
C3H6O 2-Propen-1-ol 21 A 554 428 -126 1.293
C3H2N2 Malononitrile 6 A1 167 137 -30 1.215
C4H8S Thiophene, tetrahydro- 8 A 1276 666 -610 1.917
C4H8S Thiophene, tetrahydro- 9 A 1213 280 -933 4.338
C4H8S Thiophene, tetrahydro- 28 B 1061 2929 1868 0.362
C5H8 Cyclopentene 18 A' 254 148 -106 1.715
C2H4O3 trioxolane124 21 B 193 158 -35 1.220
C4H2 Diacetylene 8 Πu 630 518 -112 1.215
C2H3NO3 Oxamic acid 21 A" 162 60 -102 2.703
C3H6O Oxetane 18 B1 90 -7 -97 -12.370
C3O2 Carbon suboxide 7 Πu 61 115 54 0.528
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 97 -261 3.706
C2Cl2+ dichloroacetylene cation 5 Πu 233 171 -62 1.363
ZnCN Zinc monocyanide 3 Π 212 64 -148 3.291
PCl5 Phosphorus pentachloride 2 A1' 370 265 -105 1.396
ZnH2 Zinc hydride 3 Πu 633 496 -137 1.276
FO2 Dioxygen monofluoride 2 A' 579 1296 717 0.447
C4H6O2 2,3-Butanedione 9 Ag 614 503 -111 1.220
C4H6O2 2,3-Butanedione 21 Bg 240 112 -128 2.150
C5H12 Propane, 2,2-dimethyl- 12 T1 203 290 87 0.700
C2H3NO3 Oxamic acid 3 A' 2600 3438 838 0.756
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.267
C2H3NO3 Oxamic acid 17 A" 815 658 -157 1.239
CH3CCCH3 2-Butyne 16 E" 371 301 -70 1.232
C3H6O Oxetane 12 A2 986 815 -171 1.209
C5H8 1,4-Pentadiene 17 A 102 85 -17 1.203
C2F2 difluoroacetylene 4 Πg 270 183 -87 1.473
C6H10 2-Hexyne 25 A' 115 94 -21 1.217
C5H8O Methyl cyclopropyl ketone 8 A' 1441 1158 -283 1.244
C5H8O Methyl cyclopropyl ketone 9 A' 1386 1036 -350 1.338
C5H8O Methyl cyclopropyl ketone 31 A" 865 1422 557 0.608
C5H8O Methyl cyclopropyl ketone 34 A" 265 578 313 0.458
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 141 -29 1.209
C5H8 1,3-Pentadiene, (E)- 32 A" 129 200 71 0.647
C2H+ Ethynyl cation 3 Π 550 817 267 0.673
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
CH3OH Methyl alcohol 12 A" 200 330 130 0.605
CH3NH2 methyl amine 14 A" 1195 946 -249 1.263
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.699
C5H12 Pentane 23 A2 131 107 -24 1.224
C4H8S Thiophene, tetrahydro- 4 A 2862 1279 -1583 2.238
C4H8S Thiophene, tetrahydro- 7 A 1321 864 -457 1.529
SF4 Sulfur tetrafluoride 4 A1 228 184 -44 1.242
N2O3 Dinitrogen trioxide 9 A" 63 148 85 0.425
B2Cl4 Diboron tetrachloride 1 A1 1122 1792 670 0.626
B2Cl4 Diboron tetrachloride 8 E 512 249 -263 2.057
B2Cl4 Diboron tetrachloride 9 E 104 -101 -205 -1.026
SiH- silicon monohydride anion 1 Σ 2175 1756 -419 1.239
C5H8O Methyl cyclopropyl ketone 10 A' 1352 943 -409 1.433
CH2OH Hydroxymethyl radical 9 A 234 435 201 0.538
C6H6 2,4-Hexadiyne 14 E' 353 294 -59 1.201
HCNO fulminic acid 5 Π 224 -177 -401 -1.269
C5H8 1,4-Pentadiene 31 B 721 586 -135 1.230
C5H8 1,4-Pentadiene 33 B 331 97 -234 3.400
CH3SSCH3 Disulfide, dimethyl 13 A 117 95 -22 1.233
C4H8S Thiophene, tetrahydro- 5 A 1464 1208 -256 1.212
C4H8S Thiophene, tetrahydro- 27 B 1125 2950 1825 0.381
C4H8S Thiophene, tetrahydro- 29 B 1037 1466 429 0.708
C2H3N3 1H-1,2,4-Triazole 18 A" 640 513 -127 1.247
CBr2F2 Methane, dibromodifluoro- 3 A1 140 316 176 0.443
CH3COCH2CH3 2-Butanone 33 A" 87 18 -69 4.909