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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/3-21G*
Calculated values were scaled by 0.982.

Species Name mode Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 A" 200 399 199 0.502
CH3OH Methyl alcohol 12 A" 200 397 197 0.504
CH3OH Methyl alcohol 12 A" 200 399 199 0.502
CH3OH Methyl alcohol 12 A" 200 397 197 0.504
CH3CONH2 Acetamide 20 A 259 398 140 0.650
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.662
CH3COOH Acetic acid 18 A" 93 70 -23 1.328
CH3COOH Acetic acid 11 A' 657 546 -111 1.203
C2H6O2S Dimethyl sulfone 13 A2 326 262 -64 1.243
CH3NH2 methyl amine 9 A' 780 564 -216 1.382
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 310 96 0.690
CHONH2 formamide 12 A" 289 523 235 0.552
CH3CH2NH2 Ethylamine 13 A' 773 625 -148 1.238
HNCO Isocyanic acid 4 A' 777 571 -206 1.360
HNCO Isocyanic acid 5 A' 577 425 -153 1.359
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.416
C3F8 perfluoropropane 13 A2 276 192 -84 1.440
C5H8 1,3-Butadiene, 2-methyl- 22 A' 196 284 88 0.691
C3H6O 2-Propen-1-ol 22 A 377 298 -79 1.265
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.747
C2H2O2 Ethanedial 7 Au 127 198 71 0.641
CH3CH2CHO Propanal 24 A" 135 104 -31 1.292
C4H9N Pyrrolidine 36 A" 65 23 -42 2.821
C4H8O2 1,4-Dioxane 19 Au 288 231 -57 1.248
C5H8 Cyclopentene 18 A' 254 148 -106 1.719
C4H4N2 Pyridazine 13 A2 421 335 -86 1.255
C2H2N4 sym-tetrazine 18 B3u 254 -114 -368 -2.238
N2H4 Hydrazine 12 B 966 502 -464 1.926
C4H4N2 Pyrazine 7 Au 350 278 -72 1.258
C2H2N4 sym-tetrazine 5 Au 335 241 -94 1.391
C4H6O2 2,3-Butanedione 16 Au 48 -100 -148 -0.481
C5H12 Propane, 2,2-dimethyl- 4 A2 198 284 86 0.698
C5H12 Propane, 2,2-dimethyl- 12 T1 203 340 137 0.598
C4H6O2 2,3-Butanedione 21 Bg 240 -98 -338 -2.458
C2H3NO3 Oxamic acid 21 A" 162 129 -33 1.257
C2N2 Cyanogen 4 Πg 503 771 268 0.652
C2H3NO3 Oxamic acid 15 A' 328 253 -75 1.299
C3O2 Carbon suboxide 7 Πu 61 151 90 0.404
C2H3NO3 Oxamic acid 3 A' 2600 3313 713 0.785
C3H6O Oxetane 18 B1 90 62 -28 1.441
C3H6O Oxetane 23 B2 1228 981 -247 1.251
HCNO fulminic acid 5 Π 224 519 295 0.432
C5H8 1,4-Pentadiene 16 A 137 302 165 0.454
C5H8 1,4-Pentadiene 17 A 102 79 -23 1.289
COBr2 Carbonic dibromide 4 B1 757 535 -222 1.414
COBr2 Carbonic dibromide 6 B2 512 341 -171 1.500
C6H10 1,5-Hexadiene 29 Bg 264 206 -58 1.282
C6H10 1,5-Hexadiene 14 Ag 351 282 -69 1.244
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 184 -43 1.234
CH3ONO Methyl nitrite 15 A" 186 128 -58 1.455
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.211
CH2D2 methane-d2 6 B1 3013 2264 -749 1.331
CH2D2 methane-d2 8 B2 2234 3061 827 0.730
CuO Copper Monoxide 1 Σ 640 1019 379 0.628
LiOH lithium hydroxide 3 Π 257 422 165 0.608
NaOH sodium hydroxide 3 Π 300 228 -72 1.315
C4N2 2-Butynedinitrile 8 Πu 472 695 223 0.679
C4N2 2-Butynedinitrile 6 Πg 504 909 405 0.555
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 231 87 0.624
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 231 87 0.624
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 231 87 0.624
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 231 87 0.624
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.336
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.337
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.336
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.337
CCl2 dichloromethylene 3 B2 758 620 -138 1.222
CH3OO methylperoxy radical 12 A" 170 132 -38 1.283
CH2+ methylene cation 2 A1 968 796 -173 1.217
CH2OH Hydroxymethyl radical 9 A 234 356 122 0.657
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 885 -251 1.284
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 163 -101 1.622
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 106 -252 3.389
C6H8 1,3,5-Hexatriene, (Z)- 35 B2 479 688 209 0.696
OH- hydroxide anion 1 Σ 3738 2707 -1031 1.381
NF2 Difluoroamino radical 2 A1 573 455 -118 1.260
OH Hydroxyl radical 1 Σ 3738 3125 -612 1.196
OH+ hydoxyl cation 1 Σ 3113 2540 -573 1.226
CCl3 Trichloromethyl radical 2 A1 251 182 -69 1.380
HClO4 perchloric acid 12 A" 191 93 -98 2.061
C2Cl2 dichloroacetylene 4 Πg 333 482 149 0.690
C2Cl2+ dichloroacetylene cation 4 Πg 318 522 204 0.609
C2Cl2+ dichloroacetylene cation 5 Πu 233 193 -40 1.206
HNO3 Nitric acid 7 A' 579 477 -102 1.214
BF3+ boron trifluoride cation 3 E' 1662 1221 -441 1.361
BF3+ boron trifluoride cation 4 E' 411 261 -150 1.577
H2O2 Hydrogen peroxide 4 A 371 30 -341 12.474
CuCl Copper monochloride 1 Σ 418 343 -75 1.218
HF Hydrogen fluoride 1 Σ 4138 3504 -635 1.181
O2+ diatomic oxygen cation 1 Σg 1906 1392 -514 1.370
O2+ diatomic oxygen cation 1 Σg 1906 1391 -515 1.370
O2+ diatomic oxygen cation 1 Σg 1906 1392 -514 1.370
O2+ diatomic oxygen cation 1 Σg 1906 1391 -515 1.370
NH3 Ammonia 2 A1 950 449 -501 2.114
H2SO4 Sulfuric acid 8 A 224 109 -115 2.052
H2SO4 Sulfuric acid 15 B 288 160 -128 1.801
F2O Difluorine monoxide 2 A1 461 374 -87 1.231
FOOF Perfluoroperoxide 1 A 1210 972 -238 1.244
NF3 Nitrogen trifluoride 2 A1 647 522 -125 1.239
NF3 Nitrogen trifluoride 4 E 492 378 -114 1.300
FNO Nitrosyl fluoride 1 A' 1844 1512 -332 1.219
FNO3 Fluorine nitrate 7 A' 303 250 -53 1.210
BrF5 bromine pentafluoride 6 B2 281 193 -88 1.457
ClF3 Chlorine trifluoride 3 A1 328 232 -96 1.415
ClF3 Chlorine trifluoride 6 B2 442 316 -126 1.401
AsF5 Arsenic pentafluoride 7 E' 123 97 -26 1.270
BeF2 Beryllium fluoride 3 Πu 343 252 -91 1.360
BrF3 Bromine trifluoride 3 A1 242 197 -45 1.229
BrF3 Bromine trifluoride 6 B2 350 289 -61 1.209
S2Cl2 Disulfur dichloride 5 B 461 384 -77 1.202
NCl3 nitrogen trichloride 3 E 642 523 -119 1.227
N2O4 Dinitrogen tetroxide 9 B2u 265 169 -96 1.566
PCl5 Phosphorus pentachloride 2 A1' 370 272 -98 1.362
O3 Ozone 2 A1 705 558 -147 1.263
NaK Sodium Potassium 1 Σ 124 86 -38 1.437
Li2O dilithium oxide 3 Πu 112 19 -92 5.751
C3 carbon trimer 3 Πu 63 -51 -114 -1.255
S8 Octasulfur 3 B1 411 334 -77 1.230
N2O3 Dinitrogen trioxide 6 A' 241 349 108 0.690
N2O3 Dinitrogen trioxide 9 A" 63 165 102 0.381
CuF Copper monofluoride 1 Σ 623 961 338 0.648
DO Hydroxyl-d 1 Σ 2720 2275 -445 1.196
B2Cl4 Diboron tetrachloride 9 E 104 84 -20 1.236
NH Imidogen 1 Σ 3283 2759 -523 1.190
ND3 Ammonia-d3 2 A1 748 344 -404 2.175
SiH- silicon monohydride anion 1 Σ 2175 1784 -391 1.219
SiH- silicon monohydride anion 1 Σ 2175 1784 -391 1.219
SiH- silicon monohydride anion 1 Σ 2175 1784 -391 1.219
SiH- silicon monohydride anion 1 Σ 2175 1784 -391 1.219
SF5Cl sulfur chloropentafluoride 7 B2 505 300 -205 1.684
SF5Cl sulfur chloropentafluoride 11 E 397 233 -164 1.703
NH2- amino anion 1 A1 3122 2591 -531 1.205
NH2- amino anion 3 B2 3190 2655 -535 1.201
N2F2 Dinitrogen difluoride, (E)- 1 Ag 1523 1191 -332 1.279
SF5Cl sulfur chloropentafluoride 5 B1 625 455 -170 1.375
H3O+ hydronium 2 A1 954 552 -403 1.730
DF Hydrofluoric acid-d 1 Σ 2998 2540 -458 1.180
ClONO2 Chlorine nitrate 7 A' 273 223 -50 1.224
FO2 Dioxygen monofluoride 1 A' 1487 1209 -278 1.230
FO2 Dioxygen monofluoride 2 A' 579 834 255 0.695
Mg2 Magnesium diatomic 1 Σg 51 150 99 0.340
Mg2 Magnesium diatomic 1 Σg 51 150 99 0.341
Mg2 Magnesium diatomic 1 Σg 51 150 99 0.340
Mg2 Magnesium diatomic 1 Σg 51 150 99 0.341
B2H6 Diborane 14 B2u 368 302 -66 1.219
ZnCH3 Zinc monomethyl 3 A1 445 699 254 0.637
ZnCH3 Zinc monomethyl 6 E 315 655 340 0.481
Na2 Sodium diatomic 1 Σg 159 300 141 0.530
ZnCH2 Zinc methylene 3 A1 514 747 233 0.688
ZnCH2 Zinc methylene 4 B1 525 765 240 0.686
ClOO chloroperoxy radical 3 A' 201 314 112 0.642
H2POH Phosphinous acid 9 A" 375 203 -172 1.849
GeH2 germylene 1 A1 1856 885 -971 2.097
GeH2 germylene 2 A1 916 1797 881 0.510
H2OH2O water dimer 6 A' 311 832 521 0.374
H2OH2O water dimer 7 A' 143 497 354 0.287
H2OH2O water dimer 8 A' 103 268 165 0.385
H2OH2O water dimer 10 A" 523 1021 498 0.512
H2OH2O water dimer 11 A" 108 254 146 0.426
H2OH2O water dimer 12 A" 88 -337 -425 -0.261
ONONO Nitrosyl nitrite 6 B1 140 115 -25 1.212
ONONO Nitrosyl nitrite 9 B2 380 583 203 0.652
H2OH2O water dimer 3 A' 3601 3045 -556 1.183