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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
CH3OH Methyl alcohol 12 A" 200 359 159 0.557
CH3OH Methyl alcohol 12 A" 200 360 160 0.555
CH3OH Methyl alcohol 12 A" 200 359 159 0.557
C2H6O2S Dimethyl sulfone 20 B1 262 217 -45 1.206
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 325 111 0.658
CH3CH(CH3)CH3 Isobutane 4 A1 1477 2981 1504 0.495
CH3CH(CH3)CH3 Isobutane 5 A1 1394 2908 1514 0.479
CH3CH(CH3)CH3 Isobutane 6 A1 1177 2887 1710 0.408
CH3CH(CH3)CH3 Isobutane 7 A1 797 1434 637 0.556
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 12 A2 198 1394 1196 0.142
CH3CH(CH3)CH3 Isobutane 16 E 1477 2902 1425 0.509
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
C3F8 perfluoropropane 13 A2 276 206 -70 1.342
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
CH3OCHO methyl formate 18 A" 130 107 -23 1.220
C5H8 Cyclopentene 18 A' 254 169 -85 1.500
C4H4N2 Pyridazine 13 A2 421 337 -84 1.249
C2H2N4 sym-tetrazine 5 Au 335 264 -71 1.269
C2H2N4 sym-tetrazine 18 B3u 254 18 -236 14.026
NH2CN cyanamide 6 A' 487 398 -89 1.224
C4H6O2 2,3-Butanedione 9 Ag 614 509 -105 1.205
C4H6O2 2,3-Butanedione 13 Au 1111 886 -225 1.254
C4H6O2 2,3-Butanedione 16 Au 48 32 -16 1.509
C4H6O2 2,3-Butanedione 21 Bg 240 75 -165 3.198
C5H12 Propane, 2,2-dimethyl- 12 T1 203 334 131 0.609
C2H3NO3 Oxamic acid 3 A' 2600 3425 825 0.759
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.266
C2H3NO3 Oxamic acid 16 A" 984 815 -169 1.207
C2H3NO3 Oxamic acid 21 A" 162 87 -75 1.856
C3O2 Carbon suboxide 7 Πu 61 94 33 0.646
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
C5H8 1,4-Pentadiene 17 A 102 84 -18 1.211
C6H10 1,5-Hexadiene 14 Ag 351 268 -83 1.310
C6H10 1,5-Hexadiene 29 Bg 264 219 -45 1.207
COBr2 Carbonic dibromide 4 B1 757 507 -250 1.494
COBr2 Carbonic dibromide 6 B2 512 340 -172 1.505
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 183 -44 1.239
CH3SSCH3 Disulfide, dimethyl 13 A 117 87 -30 1.352
CH2D2 methane-d2 6 B1 3013 2260 -753 1.333
CH2D2 methane-d2 8 B2 2234 3051 817 0.732
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)- 22 A' 144 217 73 0.664
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.340
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 340 -116 1.342
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 217 73 0.664
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, (Z)- 31 A" 456 340 -116 1.342
C2H Ethynyl radical 3 Π 372 157 -215 2.370
CH3 Methyl radical 2 A2" 606 490 -116 1.237
CH3 Methyl radical 2 A2" 606 491 -116 1.236
CH3 Methyl radical 2 A2" 606 490 -116 1.237
CH3 Methyl radical 2 A2" 606 491 -116 1.236
CH2OH Hydroxymethyl radical 9 A 234 442 208 0.529
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
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 106 -252 3.393
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
F2SO Thionyl Fluoride 4 A' 378 313 -64 1.205
SF4 Sulfur tetrafluoride 4 A1 228 186 -42 1.223
BrF3 Bromine trifluoride 3 A1 242 197 -45 1.226
BrF5 bromine pentafluoride 3 A1 369 307 -62 1.201
BrF5 bromine pentafluoride 6 B2 281 192 -89 1.460
BrF5 bromine pentafluoride 8 E 415 343 -72 1.210
ClF3 Chlorine trifluoride 3 A1 328 255 -73 1.285
ClF3 Chlorine trifluoride 6 B2 442 353 -89 1.253
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
S8 Octasulfur 3 B1 411 315 -96 1.305
S8 Octasulfur 10 E3 437 363 -74 1.205
N2O4 Dinitrogen tetroxide 9 B2u 265 216 -49 1.226
N2O3 Dinitrogen trioxide 9 A" 63 154 91 0.409
C3 carbon trimer 3 Πu 63 -81 -145 -0.778
B2Cl4 Diboron tetrachloride 9 E 104 86 -18 1.205
SiH- silicon monohydride anion 1 Σ 2175 1725 -450 1.261
SiH- silicon monohydride anion 1 Σ 2175 1725 -450 1.261
SiH- silicon monohydride anion 1 Σ 2175 1725 -450 1.261
SiH- silicon monohydride anion 1 Σ 2175 1725 -450 1.261
SF5Cl sulfur chloropentafluoride 5 B1 625 442 -183 1.416
SF5Cl sulfur chloropentafluoride 7 B2 505 297 -208 1.698
SF5Cl sulfur chloropentafluoride 11 E 397 235 -162 1.687
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 1 A1 1856 895 -961 2.073
GeH2 germylene 2 A1 916 1818 902 0.504
H2OH2O water dimer 6 A' 311 513 202 0.607
H2OH2O water dimer 7 A' 143 300 157 0.476
H2OH2O water dimer 10 A" 523 854 331 0.612
H2OH2O water dimer 11 A" 108 197 89 0.548
H2OH2O water dimer 12 A" 88 -126 -214 -0.698
H2POH Phosphinous acid 9 A" 375 249 -126 1.505
Mg2 Magnesium diatomic 1 Σg 51 118 67 0.432
Mg2 Magnesium diatomic 1 Σg 51 118 67 0.432
Mg2 Magnesium diatomic 1 Σg 51 118 67 0.432
Mg2 Magnesium diatomic 1 Σg 51 118 67 0.432
ZnCH3 Zinc monomethyl 6 E 315 607 292 0.519