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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 LSDA/6-311G*
Calculated values were scaled by 0.9837.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 184 71 0.616
CH3COOH Acetic acid 18 A" 93 66 -27 1.416
CH3OH Methyl alcohol 12 A" 200 360 160 0.555
C2H6O2S Dimethyl sulfone 20 B1 262 217 -45 1.206
CH3CCl3 Ethane, 1,1,1-trichloro- 10 E 724 1047 323 0.691
CH3CCl3 Ethane, 1,1,1-trichloro- 5 A1 344 1343 999 0.256
CH3CCl3 Ethane, 1,1,1-trichloro- 11 E 351 678 327 0.518
CH3CCl3 Ethane, 1,1,1-trichloro- 4 A1 526 2942 2416 0.179
CH3CCl3 Ethane, 1,1,1-trichloro- 8 E 1457 3032 1575 0.481
CH3NH2 methyl amine 14 A" 1195 943 -252 1.267
CH3CH(CH3)CH3 Isobutane 8 A1 426 1346 920 0.317
CH3CH(CH3)CH3 Isobutane 11 A2 966 2989 2023 0.323
CH3CH(CH3)CH3 Isobutane 6 A1 1177 2887 1710 0.408
CH3CH(CH3)CH3 Isobutane 16 E 1477 2902 1425 0.509
CH3CH(CH3)CH3 Isobutane 5 A1 1394 2908 1514 0.479
CH3CH(CH3)CH3 Isobutane 7 A1 797 1434 637 0.556
CH3CH(CH3)CH3 Isobutane 4 A1 1477 2981 1504 0.495
CH3CH(CH3)CH3 Isobutane 12 A2 198 1394 1196 0.142
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.229
CBr2F2 Methane, dibromodifluoro- 3 A1 140 332 192 0.421
C2F6 hexafluoroethane 4 A1u 68 43 -25 1.596
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 61 -14 1.224
C6H4O2 parabenzoquinone 30 B3u 109 90 -18 1.201
C3H6O 2-Propen-1-ol 22 A 377 310 -67 1.217
C3H6O 2-Propen-1-ol 24 A 188 120 -68 1.568
C3H6O 2-Propen-1-ol 21 A 554 442 -112 1.254
CH3OCHO methyl formate 18 A" 130 107 -23 1.220
C4H8O Furan, tetrahydro- 33 B 137 60 -77 2.286
C5H8 Cyclopentene 18 A' 254 169 -85 1.500
C3H3NO Isoxazole 14 A" 1033 845 -188 1.222
C4H4N2 Pyridazine 13 A2 421 337 -84 1.249
NH2CN cyanamide 6 A' 487 398 -89 1.224
C4H6O2 2,3-Butanedione 13 Au 1111 886 -225 1.254
C4H6O2 2,3-Butanedione 21 Bg 240 75 -165 3.198
C4H6O2 2,3-Butanedione 9 Ag 614 509 -105 1.205
C4H6O2 2,3-Butanedione 16 Au 48 32 -16 1.509
C5H12 Propane, 2,2-dimethyl- 12 T1 203 334 131 0.609
C2H3NO3 Oxamic acid 16 A" 984 815 -169 1.207
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 21 A" 162 87 -75 1.856
C2H3NO3 Oxamic acid 3 A' 2600 3425 825 0.759
C3O2 Carbon suboxide 7 Πu 61 94 33 0.646
C5H8 1,4-Pentadiene 31 B 721 590 -131 1.223
C5H8 1,4-Pentadiene 33 B 331 102 -229 3.248
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.211
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
C6H10 1,5-Hexadiene 29 Bg 264 219 -45 1.207
C6H10 1,5-Hexadiene 14 Ag 351 268 -83 1.310
COBr2 Carbonic dibromide 6 B2 512 340 -172 1.505
COBr2 Carbonic dibromide 4 B1 757 507 -250 1.494
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 183 -44 1.239
CH3SSCH3 Disulfide, dimethyl 13 A 117 87 -30 1.352
C3H6O2 1,3-Dioxolane 5 A 1480 2859 1379 0.518
C3H6O2 1,3-Dioxolane 4 A 1509 2908 1399 0.519
C3H6O2 1,3-Dioxolane 6 A 1361 2781 1420 0.489
C3H6O2 1,3-Dioxolane 13 A 658 1227 569 0.536
C3H7N Cyclopropylamine 12 A' 989 824 -165 1.201
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.218
LiOH lithium hydroxide 3 Π 257 378 122 0.678
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.664
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.340
C5H8 1,3-Pentadiene, (E)- 32 A" 129 210 81 0.615
C5H8 1,3-Pentadiene, (E)- 31 A" 361 258 -103 1.402
C2H Ethynyl radical 3 Π 372 157 -215 2.370
CH3 Methyl radical 2 A2" 606 490 -116 1.237
CH2OH Hydroxymethyl radical 9 A 234 442 208 0.529
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 106 -252 3.393
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 878 -258 1.294
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 160 -104 1.654
C3H3 Propargyl radical 7 B1 490 395 -95 1.242
C4H6 Methylenecyclopropane 17 B1 360 274 -86 1.314
C2Cl2 dichloroacetylene 4 Πg 333 251 -82 1.325
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.294
ClFO3 Perchloryl fluoride 6 E 405 336 -69 1.206
BF3+ boron trifluoride cation 3 E' 1662 1199 -463 1.386
BF3+ boron trifluoride cation 4 E' 411 268 -143 1.536
SF4 Sulfur tetrafluoride 4 A1 228 186 -42 1.223
BrF5 bromine pentafluoride 6 B2 281 192 -89 1.460
BrF5 bromine pentafluoride 8 E 415 343 -72 1.210
BrF5 bromine pentafluoride 3 A1 369 307 -62 1.201
ClF3 Chlorine trifluoride 6 B2 442 353 -89 1.253
ClF3 Chlorine trifluoride 3 A1 328 255 -73 1.285
Cl2O Dichlorine monoxide 3 B2 686 567 -119 1.210
ZnCN Zinc monocyanide 3 Π 212 175 -37 1.212
ZnCl Zinc monochloride 1 Σ 391 288 -102 1.355
PCl5 Phosphorus pentachloride 2 A1' 370 263 -107 1.408
PCl5 Phosphorus pentachloride 7 E' 100 82 -18 1.216
N2O4 Dinitrogen tetroxide 9 B2u 265 216 -49 1.226
N2O3 Dinitrogen trioxide 9 A" 63 154 91 0.409
B2Cl4 Diboron tetrachloride 9 E 104 86 -18 1.205
SiH- silicon monohydride anion 1 Σ 2175 1725 -450 1.261
H3O+ hydronium 2 A1 954 556 -398 1.717
ZnH Zinc monohydride 1 Σ 1608 1163 -445 1.383
ClOO chloroperoxy radical 3 A' 201 311 109 0.648
B2H6 Diborane 14 B2u 368 257 -111 1.431
GeH2 germylene 2 A1 916 1818 902 0.504
GeH2 germylene 1 A1 1856 895 -961 2.073
Mg2 Magnesium diatomic 1 Σg 51 118 67 0.432
ZnCH3 Zinc monomethyl 6 E 315 607 292 0.519