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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
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.630
CH3CONH2 Acetamide 20 A 259 170 -89 1.525
C2H6O2S Dimethyl sulfone 13 A2 326 270 -56 1.205
C2H6O2S Dimethyl sulfone 20 B1 262 207 -55 1.268
CH3OH Methyl alcohol 12 A" 200 356 156 0.562
CH3OH Methyl alcohol 12 A" 200 353 153 0.566
C2H2 Acetylene 4 Πg 612 478 -134 1.281
CH3OH Methyl alcohol 12 A" 200 356 156 0.562
CH3OH Methyl alcohol 12 A" 200 353 153 0.566
CH3COOH Acetic acid 18 A" 93 57 -36 1.621
CH3CCl3 Ethane, 1,1,1-trichloro- 6 A2 214 314 100 0.682
CHONH2 formamide 12 A" 289 196 -93 1.474
CH3COCl Acetyl Chloride 15 A" 166 133 -33 1.249
C3F8 perfluoropropane 13 A2 276 211 -65 1.308
CBr2F2 Methane, dibromodifluoro- 3 A1 140 314 174 0.446
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.349
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
C5H8 Cyclopentene 18 A' 254 144 -110 1.760
C4H8O2 1,4-Dioxane 19 Au 288 238 -50 1.212
C4H4N2 Pyridazine 13 A2 421 342 -79 1.231
C2H2N4 sym-tetrazine 18 B3u 254 116 -138 2.182
C2H2N4 sym-tetrazine 5 Au 335 276 -59 1.214
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
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
C2H3NO3 Oxamic acid 3 A' 2600 3473 873 0.749
C5H12 Propane, 2,2-dimethyl- 12 T1 203 317 114 0.640
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 6 B2 512 326 -186 1.572
COBr2 Carbonic dibromide 4 B1 757 495 -262 1.530
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
CH2D2 methane-d2 6 B1 3013 2262 -751 1.332
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.692
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 341 -115 1.337
ZnS Zinc sulfide 1 Σ 459 362 -97 1.270
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
CH2OH Hydroxymethyl radical 9 A 234 459 225 0.509
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
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
C2Cl2 dichloroacetylene 4 Πg 333 226 -107 1.475
C2Cl2+ dichloroacetylene cation 5 Πu 233 180 -53 1.292
HClO4 perchloric acid 7 A' 548 449 -99 1.221
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
SF4 Sulfur tetrafluoride 7 B1 353 288 -65 1.226
SOCl2 thionyl chloride 4 A' 194 157 -37 1.233
F2SO Thionyl Fluoride 4 A' 378 296 -81 1.274
SF4 Sulfur tetrafluoride 3 A1 532 431 -101 1.234
SF4 Sulfur tetrafluoride 4 A1 228 179 -49 1.274
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
ZnCl Zinc monochloride 1 Σ 391 259 -132 1.509
BrF3 Bromine trifluoride 3 A1 242 181 -61 1.336
BrF3 Bromine trifluoride 6 B2 350 277 -73 1.263
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
BrF5 bromine pentafluoride 8 E 415 323 -92 1.284
ClF3 Chlorine trifluoride 1 A1 752 612 -140 1.228
ClF3 Chlorine trifluoride 3 A1 328 226 -102 1.451
ClF3 Chlorine trifluoride 6 B2 442 325 -117 1.360
Cl2O Dichlorine monoxide 3 B2 686 511 -175 1.344
N2O4 Dinitrogen tetroxide 9 B2u 265 193 -72 1.374
N2O3 Dinitrogen trioxide 9 A" 63 141 78 0.445
ZnCN Zinc monocyanide 3 Π 212 171 -41 1.239
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
AsH3+ Arsine cation 2 A1 452 686 234 0.659
NCl3 nitrogen trichloride 3 E 642 496 -146 1.295
C5H5- cylopentadienyl anion 8 E1" 625 511 -114 1.223
PCl5 Phosphorus pentachloride 2 A1' 370 247 -123 1.498
PCl5 Phosphorus pentachloride 7 E' 100 79 -21 1.260
S3- Sulfur trimer anion 3 B2 594 490 -104 1.212
BrOCl BrOCl 1 A' 676 560 -116 1.207
NO3 Nitrogen trioxide 3 E' 1492 1231 -262 1.212
C3 carbon trimer 3 Πu 63 -72 -136 -0.878
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
C4 Carbon tetramer 5 Πu 160 127 -33 1.262
SF5Cl sulfur chloropentafluoride 7 B2 505 286 -219 1.768
SF5Cl sulfur chloropentafluoride 11 E 397 227 -170 1.753
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
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
B2H6 Diborane 14 B2u 368 293 -75 1.257
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
H2POH Phosphinous acid 9 A" 375 238 -137 1.577
Cl3- trichloride anion 2 Σu 327 267 -60 1.225
ClONO2 Chlorine nitrate 7 A' 273 218 -56 1.255
BrOBr Bromine oxide 3 B2 629 497 -132 1.265
GeH2 germylene 1 A1 1856 907 -949 2.047
GeH2 germylene 2 A1 916 1782 866 0.514
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
ClS2 Sulfur chloride 2 A' 450 365 -85 1.234
ZnCH3 Zinc monomethyl 6 E 315 604 289 0.521