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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 B3PW91/6-31+G**
Calculated values were scaled by 0.9601.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 64 -29 1.463
CH3OH Methyl alcohol 12 A" 200 304 104 0.658
C2H6O2S Dimethyl sulfone 20 B1 262 210 -52 1.246
CH3NH2 methyl amine 14 A" 1195 935 -260 1.278
CH3COCl Acetyl Chloride 15 A" 166 123 -43 1.355
CBr2F2 Methane, dibromodifluoro- 3 A1 140 327 187 0.428
CH3COOCH3 methyl acetate 27 A" 110 25 -85 4.466
C6H5NO2 Nitrobenzene 5 A1 1480 1150 -330 1.287
C6H5NO2 Nitrobenzene 34 B2 613 246 -367 2.496
C6H5NO2 Nitrobenzene 2 A1 3080 1584 -1496 1.945
C6H5NO2 Nitrobenzene 9 A1 1021 833 -188 1.225
C6H5NO2 Nitrobenzene 19 B1 936 689 -247 1.359
C6H5NO2 Nitrobenzene 21 B1 704 425 -279 1.657
C6H5NO2 Nitrobenzene 11 A1 851 382 -469 2.228
C6H5NO2 Nitrobenzene 14 A2 975 398 -577 2.451
C6H5NO2 Nitrobenzene 18 B1 998 773 -225 1.291
C6H5NO2 Nitrobenzene 26 B2 3080 1569 -1511 1.963
C6H5NO2 Nitrobenzene 31 B2 1308 1059 -249 1.235
C6H5NO2 Nitrobenzene 33 B2 1069 508 -561 2.104
C6H5NO2 Nitrobenzene 6 A1 1348 1087 -261 1.241
C6H5NO2 Nitrobenzene 10 A1 1002 667 -335 1.503
C6H5NO2 Nitrobenzene 20 B1 791 657 -134 1.204
C6H5NO2 Nitrobenzene 3 A1 3050 1454 -1596 2.097
C6H5NO2 Nitrobenzene 15 A2 838 55 -783 15.116
C6H5NO2 Nitrobenzene 22 B1 675 164 -511 4.124
C6H5NO2 Nitrobenzene 25 B2 3080 1616 -1464 1.906
C6H5NO2 Nitrobenzene 32 B2 1162 595 -567 1.952
C6H4O2 parabenzoquinone 30 B3u 109 88 -21 1.234
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.710
C3H6O 2-Propen-1-ol 21 A 554 429 -125 1.292
C4H8O Furan, tetrahydro- 33 B 137 53 -84 2.584
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 156 -37 1.234
C4H6O2 2,3-Butanedione 13 Au 1111 914 -197 1.216
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.373
C4H6O2 2,3-Butanedione 9 Ag 614 501 -113 1.224
C6H4 Benzyne 24 B2 472 383 -89 1.234
C5H12 Propane, 2,2-dimethyl- 12 T1 203 303 100 0.670
C3H6O Oxetane 23 B2 1228 1020 -208 1.204
C3H6O Oxetane 12 A2 986 807 -179 1.222
C3H6O Oxetane 18 B1 90 37 -53 2.448
C3O2 Carbon suboxide 7 Πu 61 158 97 0.386
C5H8 1,4-Pentadiene 31 B 721 589 -132 1.224
C5H8 1,4-Pentadiene 33 B 331 99 -232 3.344
C5H8 1,4-Pentadiene 16 A 137 286 149 0.478
C6H10 1,5-Hexadiene 29 Bg 264 178 -86 1.484
C6H10 1,5-Hexadiene 14 Ag 351 251 -100 1.396
COBr2 Carbonic dibromide 6 B2 512 344 -168 1.490
COBr2 Carbonic dibromide 4 B1 757 523 -234 1.447
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 188 -39 1.209
CH3ONO Methyl nitrite 15 A" 186 105 -81 1.772
C6H8 1,3,5-Hexatriene, (E)- 36 Bu 170 140 -30 1.215
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 137 -34 1.247
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 344 -112 1.325
C5H8 1,3-Pentadiene, (E)- 32 A" 129 200 71 0.644
C5H8 1,3-Pentadiene, (E)- 31 A" 361 248 -113 1.457
CH3 Methyl radical 2 A2" 606 503 -103 1.205
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 98 -260 3.659
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 864 -272 1.315
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 141 -123 1.867
C4H6 Methylenecyclopropane 17 B1 360 282 -78 1.276
C2Cl2 dichloroacetylene 4 Πg 333 269 -64 1.240
ClFO3 Perchloryl fluoride 6 E 405 337 -68 1.201
AsH3+ Arsine cation 2 A1 452 670 218 0.675
BrF5 bromine pentafluoride 6 B2 281 198 -83 1.421
PCl5 Phosphorus pentachloride 2 A1' 370 263 -107 1.405
N2O3 Dinitrogen trioxide 9 A" 63 131 68 0.482
CaOH Calcium monohydroxide 2 Σ 353 559 206 0.632
CaOH Calcium monohydroxide 3 Π 609 391 -218 1.558
SiH- silicon monohydride anion 1 Σ 2175 1774 -401 1.226
H3O+ hydronium 2 A1 954 748 -206 1.275
ClOO chloroperoxy radical 2 A' 414 321 -92 1.287
ClOO chloroperoxy radical 3 A' 201 106 -95 1.895
GeH2 germylene 2 A1 916 1949 1033 0.470
GeH2 germylene 1 A1 1856 912 -944 2.035
Mg2 Magnesium diatomic 1 Σg 51 83 32 0.613
ZnCH3 Zinc monomethyl 6 E 315 588 273 0.535
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 524 -108 1.207
C2H3NO3 Oxamic acid 16 A" 984 795 -189 1.237
C2H3NO3 Oxamic acid 18 A" 745 605 -140 1.230
C6H12 2-Butene, 2,3-dimethyl- 37 B2u 181 326 145 0.555
C3 carbon trimer 3 Πu 63 149 86 0.425
C5H8 Cyclopentene 18 A' 254 143 -111 1.782
C2H4O3 trioxolane124 21 B 193 159 -34 1.214
C2H3NO3 Oxamic acid 21 A" 162 64 -98 2.532
C6H12 2-Butene, 2,3-dimethyl- 12 Au 182 148 -34 1.231
C3H6O2 1,3-Dioxolane 6 A 1361 2849 1488 0.478
C3H6O2 1,3-Dioxolane 13 A 658 1222 564 0.538
C2H3NO3 Oxamic acid 3 A' 2600 3470 870 0.749
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.280
C2H3NO3 Oxamic acid 17 A" 815 649 -166 1.255
C3H6O2 1,3-Dioxolane 4 A 1509 2934 1425 0.514
C3H7N Cyclopropylamine 12 A' 989 808 -181 1.224
C2Cl2+ dichloroacetylene cation 5 Πu 233 178 -55 1.308
BF3+ boron trifluoride cation 4 E' 411 64 -347 6.384
C3H4O2 β–Propiolactone 21 A" 113 176 63 0.640
C5H12 Pentane 23 A2 131 107 -24 1.228
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.209
C3H6O2 1,3-Dioxolane 5 A 1480 2899 1419 0.511
BF3+ boron trifluoride cation 3 E' 1662 964 -698 1.724
SF4 Sulfur tetrafluoride 4 A1 228 189 -39 1.207