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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 PBEPBE/6-311G*
Calculated values were scaled by 0.9896.

Species Name mode Symmetry Experiment Theory difference ratio
CH3COOH Acetic acid 18 A" 93 57 -36 1.621
CH3CONH2 Acetamide 20 A 259 170 -89 1.525
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.630
CH3OH Methyl alcohol 12 A" 200 356 156 0.562
CH3OH Methyl alcohol 12 A" 200 353 153 0.566
CH3OH Methyl alcohol 12 A" 200 356 156 0.562
CH3OH Methyl alcohol 12 A" 200 353 153 0.566
C2H6O2S Dimethyl sulfone 13 A2 326 270 -56 1.205
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.268
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 314 100 0.682
C2H2 Acetylene 4 Πg 612 478 -134 1.281
CHONH2 formamide 12 A" 289 196 -93 1.474
CH3COCl Acetyl Chloride 15 A" 166 133 -33 1.249
CBr2F2 Methane, dibromodifluoro- 3 A1 140 314 174 0.446
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.349
C3F8 perfluoropropane 13 A2 276 211 -65 1.308
C3H6O 2-Propen-1-ol 24 A 188 115 -73 1.632
CH3OCHO methyl formate 18 A" 130 105 -25 1.234
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 160 -33 1.203
C4H8O2 1,4-Dioxane 19 Au 288 238 -50 1.212
C5H8 Cyclopentene 18 A' 254 144 -110 1.760
C4H4N2 Pyridazine 13 A2 421 342 -79 1.231
C2H2N4 sym-tetrazine 5 Au 335 276 -59 1.214
C2H2N4 sym-tetrazine 18 B3u 254 116 -138 2.182
CH2NN diazomethane 6 B1 406 315 -91 1.290
C4H6O2 2,3-Butanedione 9 Ag 614 498 -116 1.233
C4H6O2 2,3-Butanedione 13 Au 1111 910 -201 1.221
C4H6O2 2,3-Butanedione 21 Bg 240 95 -145 2.513
C4H2 Diacetylene 8 Πu 630 523 -107 1.204
C5H12 Propane, 2,2-dimethyl- 12 T1 203 317 114 0.640
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.275
C2H3NO3 Oxamic acid 16 A" 984 799 -185 1.232
C2H3NO3 Oxamic acid 21 A" 162 74 -88 2.201
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
C5H8 1,4-Pentadiene 17 A 102 85 -17 1.202
C6H10 1,5-Hexadiene 14 Ag 351 254 -97 1.382
C6H10 1,5-Hexadiene 29 Bg 264 189 -75 1.393
COBr2 Carbonic dibromide 4 B1 757 495 -262 1.530
COBr2 Carbonic dibromide 6 B2 512 326 -186 1.572
CH2D2 methane-d2 6 B1 3013 2262 -751 1.332
CH2D2 methane-d2 8 B2 2234 3055 821 0.731
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.218
CH3ONO Methyl nitrite 15 A" 186 146 -40 1.274
ZnS Zinc sulfide 1 Σ 459 362 -97 1.270
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.337
CH3 Methyl radical 2 A2" 606 466 -140 1.301
CH3 Methyl radical 2 A2" 606 466 -140 1.301
CH3 Methyl radical 2 A2" 606 466 -140 1.301
CH3 Methyl radical 2 A2" 606 466 -140 1.301
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 871 -265 1.304
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 153 -111 1.725
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 102 -256 3.505
CH2OH Hydroxymethyl radical 9 A 234 459 225 0.509
C3H3 Propargyl radical 7 B1 490 395 -95 1.242
OH- hydroxide anion 1 Σ 3738 3263 -476 1.146
C4H6 Methylenecyclopropane 17 B1 360 268 -92 1.342
HClO4 perchloric acid 7 A' 548 449 -99 1.221
C2Cl2 dichloroacetylene 4 Πg 333 226 -107 1.475
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.292
ClFO3 Perchloryl fluoride 3 A1 549 444 -105 1.236
ClFO3 Perchloryl fluoride 5 E 589 491 -98 1.201
ClFO3 Perchloryl fluoride 6 E 405 319 -86 1.270
BF3+ boron trifluoride cation 3 E' 1662 1103 -558 1.506
BF3+ boron trifluoride cation 4 E' 411 265 -146 1.552
SOCl2 thionyl chloride 4 A' 194 157 -37 1.233
BrF3 Bromine trifluoride 3 A1 242 181 -61 1.336
F2SO Thionyl Fluoride 4 A' 378 296 -81 1.274
BrF5 bromine pentafluoride 8 E 415 323 -92 1.284
BrF3 Bromine trifluoride 6 B2 350 277 -73 1.263
ClF3 Chlorine trifluoride 6 B2 442 325 -117 1.360
SF4 Sulfur tetrafluoride 3 A1 532 431 -101 1.234
SF4 Sulfur tetrafluoride 4 A1 228 179 -49 1.274
SF4 Sulfur tetrafluoride 7 B1 353 288 -65 1.226
SO2Cl2 Sulfuryl chloride 3 A1 408 335 -73 1.216
SO2Cl2 Sulfuryl chloride 4 A1 218 181 -37 1.205
SO2Cl2 Sulfuryl chloride 7 B1 388 321 -67 1.210
AsH3+ Arsine cation 2 A1 452 686 234 0.659
BrF5 bromine pentafluoride 3 A1 369 288 -81 1.282
BrF5 bromine pentafluoride 4 B1 312 260 -52 1.202
BrF5 bromine pentafluoride 6 B2 281 180 -101 1.564
ClF3 Chlorine trifluoride 1 A1 752 612 -140 1.228
ClF3 Chlorine trifluoride 3 A1 328 226 -102 1.451
Cl2O Dichlorine monoxide 3 B2 686 511 -175 1.344
ZnCN Zinc monocyanide 3 Π 212 171 -41 1.239
ZnCl Zinc monochloride 1 Σ 391 259 -132 1.509
BrOCl BrOCl 1 A' 676 560 -116 1.207
NCl3 nitrogen trichloride 3 E 642 496 -146 1.295
PCl5 Phosphorus pentachloride 2 A1' 370 247 -123 1.498
PCl5 Phosphorus pentachloride 7 E' 100 79 -21 1.260
N2O4 Dinitrogen tetroxide 9 B2u 265 193 -72 1.374
N2O3 Dinitrogen trioxide 9 A" 63 141 78 0.445
C3 carbon trimer 3 Πu 63 -72 -136 -0.878
SCl2 Sulfur dichloride 3 B2 535 444 -91 1.204
SCl2 Sulfur dichloride 3 B2 535 444 -91 1.204
SCl2 Sulfur dichloride 3 B2 535 444 -91 1.204
SCl2 Sulfur dichloride 3 B2 535 444 -91 1.204
C5H5- cylopentadienyl anion 8 E1" 625 511 -114 1.223
CaOH Calcium monohydroxide 2 Σ 353 649 296 0.544
CaOH Calcium monohydroxide 3 Π 609 341 -268 1.787
C4 Carbon tetramer 4 Πg 323 147 -176 2.198
NO3 Nitrogen trioxide 3 E' 1492 1231 -262 1.212
C4 Carbon tetramer 5 Πu 160 127 -33 1.262
S3- Sulfur trimer anion 3 B2 594 490 -104 1.212
SiH- silicon monohydride anion 1 Σ 2175 1707 -468 1.274
SiH- silicon monohydride anion 1 Σ 2175 1707 -468 1.274
SiH- silicon monohydride anion 1 Σ 2175 1707 -468 1.274
SiH- silicon monohydride anion 1 Σ 2175 1707 -468 1.274
SF5Cl sulfur chloropentafluoride 5 B1 625 424 -201 1.473
SF5Cl sulfur chloropentafluoride 7 B2 505 286 -219 1.768
SF5Cl sulfur chloropentafluoride 11 E 397 227 -170 1.753
SF2 sulfur difluoride 2 A1 355 294 -61 1.208
H3O+ hydronium 2 A1 954 735 -219 1.299
ZnH Zinc monohydride 1 Σ 1608 1120 -488 1.435
ClONO2 Chlorine nitrate 7 A' 273 218 -56 1.255
GeH2 germylene 1 A1 1856 907 -949 2.047
GeH2 germylene 2 A1 916 1782 866 0.514
BrOBr Bromine oxide 3 B2 629 497 -132 1.265
B2H6 Diborane 14 B2u 368 293 -75 1.257
ClS2 Sulfur chloride 2 A' 450 365 -85 1.234
H2POH Phosphinous acid 9 A" 375 238 -137 1.577
H2OH2O water dimer 6 A' 311 470 159 0.662
H2OH2O water dimer 7 A' 143 233 90 0.613
H2OH2O water dimer 10 A" 523 754 231 0.694
H2OH2O water dimer 11 A" 108 203 95 0.532
H2OH2O water dimer 12 A" 88 -104 -192 -0.849
Mg2 Magnesium diatomic 1 Σg 51 102 50 0.504
Mg2 Magnesium diatomic 1 Σg 51 102 50 0.504
Mg2 Magnesium diatomic 1 Σg 51 102 50 0.504
Mg2 Magnesium diatomic 1 Σg 51 102 50 0.504
Cl3- trichloride anion 2 Σu 327 267 -60 1.225
ZnCH3 Zinc monomethyl 6 E 315 604 289 0.521