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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 B3PW91/cc-pVDZ
Calculated values were scaled by 0.965.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 70 -23 1.335
C3H4O2 β–Propiolactone 21 A" 113 177 64 0.639
CH3OH Methyl alcohol 12 A" 200 324 124 0.618
CH3OH Methyl alcohol 12 A" 200 322 122 0.621
CH3OH Methyl alcohol 12 A" 200 324 124 0.618
CH3OH Methyl alcohol 12 A" 200 322 122 0.621
C2H6O2S Dimethyl sulfone 13 A2 326 265 -61 1.229
C2H6O2S Dimethyl sulfone 19 B1 396 325 -71 1.219
C2H6O2S Dimethyl sulfone 20 B1 262 199 -63 1.318
CH3COCH3 Acetone 12 A2 77 3 -74 23.835
CHONH2 formamide 12 A" 289 94 -195 3.088
CH3COCl Acetyl Chloride 15 A" 166 138 -28 1.201
C2F6 hexafluoroethane 4 A1u 68 48 -20 1.412
C3F8 perfluoropropane 13 A2 276 209 -67 1.320
CBr2F2 Methane, dibromodifluoro- 3 A1 140 323 183 0.433
CH3COOCH3 methyl acetate 26 A" 136 112 -24 1.217
CH3COOCH3 methyl acetate 27 A" 110 39 -71 2.809
C3H6O 2-Propen-1-ol 22 A 377 311 -66 1.212
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.680
CH3OCHO methyl formate 18 A" 130 104 -26 1.248
C4H8O2 1,4-Dioxane 19 Au 288 237 -51 1.218
C5H8 Cyclopentene 18 A' 254 148 -106 1.713
NH2CN cyanamide 5 A' 408 619 211 0.660
C4H6O2 2,3-Butanedione 9 Ag 614 509 -105 1.207
C4H6O2 2,3-Butanedione 13 Au 1111 906 -205 1.227
C4H6O2 2,3-Butanedione 21 Bg 240 98 -142 2.452
C6H4 Benzyne 24 B2 472 384 -88 1.230
C5H12 Propane, 2,2-dimethyl- 12 T1 203 297 94 0.683
C2H3NO3 Oxamic acid 3 A' 2600 3460 860 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.281
C2H3NO3 Oxamic acid 16 A" 984 814 -170 1.209
C2H3NO3 Oxamic acid 17 A" 815 664 -151 1.227
C2H3NO3 Oxamic acid 18 A" 745 620 -125 1.202
C2H3NO3 Oxamic acid 21 A" 162 72 -90 2.246
C3H6O Oxetane 12 A2 986 805 -181 1.224
C3H6O Oxetane 18 B1 90 61 -29 1.468
HCNO fulminic acid 5 Π 224 91 -133 2.459
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
C6H10 1,5-Hexadiene 14 Ag 351 254 -97 1.383
C6H10 1,5-Hexadiene 29 Bg 264 190 -74 1.388
COBr2 Carbonic dibromide 4 B1 757 503 -254 1.504
COBr2 Carbonic dibromide 6 B2 512 335 -177 1.529
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 187 -40 1.215
CH3ONO Methyl nitrite 15 A" 186 126 -60 1.471
CH3SSCH3 Disulfide, dimethyl 13 A 117 96 -21 1.213
CH2D2 methane-d2 6 B1 3013 2269 -744 1.328
CH2D2 methane-d2 8 B2 2234 3064 830 0.729
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 141 -29 1.203
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.313
CH3 Methyl radical 2 A2" 606 449 -157 1.351
CH3 Methyl radical 2 A2" 606 449 -157 1.351
CH3 Methyl radical 2 A2" 606 449 -157 1.351
CH3 Methyl radical 2 A2" 606 449 -157 1.351
C4H9N Cyclobutylamine 21 A' 174 144 -30 1.209
CH3OO methylperoxy radical 12 A" 170 133 -37 1.280
CH2OH Hydroxymethyl radical 9 A 234 425 191 0.551
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 867 -269 1.310
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 151 -113 1.748
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 99 -259 3.620
OH- hydroxide anion 1 Σ 3738 3288 -451 1.137
C4H6 Methylenecyclopropane 17 B1 360 283 -77 1.272
PF5 Phosphorus pentafluoride 7 E' 174 142 -32 1.227
C2Cl2+ dichloroacetylene cation 5 Πu 233 186 -47 1.255
HClO4 perchloric acid 12 A" 191 146 -45 1.308
ClFO3 Perchloryl fluoride 6 E 405 335 -70 1.207
BF3+ boron trifluoride cation 3 E' 1662 943 -719 1.763
BF3+ boron trifluoride cation 4 E' 411 81 -330 5.097
AsH3+ Arsine cation 2 A1 452 667 215 0.678
BrF5 bromine pentafluoride 6 B2 281 207 -74 1.358
PCl5 Phosphorus pentachloride 2 A1' 370 271 -99 1.367
PCl5 Phosphorus pentachloride 7 E' 100 80 -20 1.253
N2O3 Dinitrogen trioxide 9 A" 63 148 85 0.427
NO3 Nitrogen trioxide 3 E' 1492 1158 -335 1.289
NO3 Nitrogen trioxide 4 E' 360 260 -100 1.382
C3 carbon trimer 3 Πu 63 123 60 0.514
C3 carbon trimer 3 Πu 63 122 59 0.519
C3 carbon trimer 3 Πu 63 123 60 0.514
C3 carbon trimer 3 Πu 63 122 59 0.519
SiH- silicon monohydride anion 1 Σ 2175 1723 -452 1.262
SiH- silicon monohydride anion 1 Σ 2175 1724 -451 1.262
SiH- silicon monohydride anion 1 Σ 2175 1723 -452 1.262
SiH- silicon monohydride anion 1 Σ 2175 1724 -451 1.262
SF5Cl sulfur chloropentafluoride 5 B1 625 438 -187 1.426
SF5Cl sulfur chloropentafluoride 7 B2 505 305 -200 1.658
SF5Cl sulfur chloropentafluoride 11 E 397 240 -157 1.651
ClOO chloroperoxy radical 2 A' 414 328 -86 1.263
ClOO chloroperoxy radical 3 A' 201 133 -69 1.516
GeH2 germylene 1 A1 1856 907 -949 2.046
GeH2 germylene 2 A1 916 1829 913 0.501
Mg2 Magnesium diatomic 1 Σg 51 83 32 0.613
Mg2 Magnesium diatomic 1 Σg 51 83 32 0.613
H2POH Phosphinous acid 9 A" 375 230 -145 1.633
H2OH2O water dimer 12 A" 88 62 -26 1.408
H2OH2O water dimer 11 A" 108 178 70 0.607
H2OH2O water dimer 8 A' 103 153 50 0.674