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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/cc-pVDZ
Calculated values were scaled by 0.9942.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 179 66 0.630
CH3OH Methyl alcohol 12 A" 200 333 133 0.601
CH3OH Methyl alcohol 12 A" 200 332 132 0.602
CH3OH Methyl alcohol 12 A" 200 333 133 0.601
CH3OH Methyl alcohol 12 A" 200 332 132 0.602
CH3COCH3 Acetone 12 A2 77 34 -43 2.270
C2H6O2S Dimethyl sulfone 20 B1 262 195 -67 1.342
C2H6O2S Dimethyl sulfone 19 B1 396 318 -78 1.245
C2H6O2S Dimethyl sulfone 13 A2 326 258 -68 1.265
CH3COOH Acetic acid 18 A" 93 60 -33 1.545
CHONH2 formamide 12 A" 289 71 -218 4.060
CH3COCl Acetyl Chloride 15 A" 166 137 -29 1.207
CBr2F2 Methane, dibromodifluoro- 3 A1 140 315 175 0.444
C2F6 hexafluoroethane 4 A1u 68 39 -29 1.730
C3F8 perfluoropropane 13 A2 276 206 -70 1.341
CH3OCHO methyl formate 18 A" 130 101 -29 1.282
CH3OCHO methyl formate 17 A" 332 207 -125 1.601
CH3OCHO methyl formate 11 A' 767 619 -148 1.239
C3H6O 2-Propen-1-ol 24 A 188 113 -76 1.671
C3H6O 2-Propen-1-ol 22 A 377 310 -67 1.217
C4H8O2 1,4-Dioxane 19 Au 288 238 -50 1.208
C5H8 Cyclopentene 18 A' 254 151 -103 1.681
C4H4N2 Pyridazine 13 A2 421 343 -78 1.228
CH2NN diazomethane 6 B1 406 323 -83 1.258
C2H2N4 sym-tetrazine 5 Au 335 271 -64 1.234
C2H2N4 sym-tetrazine 18 B3u 254 115 -139 2.205
NH2CN cyanamide 5 A' 408 632 224 0.645
C4H6O2 2,3-Butanedione 9 Ag 614 503 -111 1.221
C4H6O2 2,3-Butanedione 13 Au 1111 891 -220 1.247
C4H6O2 2,3-Butanedione 21 Bg 240 87 -153 2.754
C5H12 Propane, 2,2-dimethyl- 12 T1 203 307 104 0.662
C2H3NO3 Oxamic acid 3 A' 2600 3454 854 0.753
C2H3NO3 Oxamic acid 15 A' 328 254 -74 1.293
C2H3NO3 Oxamic acid 16 A" 984 800 -184 1.231
C2H3NO3 Oxamic acid 17 A" 815 675 -140 1.208
C2H3NO3 Oxamic acid 21 A" 162 74 -88 2.177
C3O2 Carbon suboxide 7 Πu 61 94 33 0.648
C5H8 1,4-Pentadiene 16 A 137 288 151 0.475
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.379
C6H10 1,5-Hexadiene 29 Bg 264 193 -71 1.371
COBr2 Carbonic dibromide 4 B1 757 497 -260 1.522
COBr2 Carbonic dibromide 6 B2 512 325 -187 1.573
CH3ONO Methyl nitrite 15 A" 186 131 -55 1.418
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 186 -41 1.222
CH2D2 methane-d2 6 B1 3013 2286 -727 1.318
CH2D2 methane-d2 8 B2 2234 3088 854 0.723
C2F2 difluoroacetylene 4 Πg 270 160 -110 1.685
SiF2 Silicon difluoride 2 A1 278 227 -51 1.226
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 206 62 0.700
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 345 -111 1.320
CH3OO methylperoxy radical 12 A" 170 133 -37 1.274
CH3 Methyl radical 2 A2" 606 454 -152 1.335
CH3 Methyl radical 2 A2" 606 454 -152 1.335
CH3 Methyl radical 2 A2" 606 454 -152 1.335
CH3 Methyl radical 2 A2" 606 454 -152 1.335
C4H9N Cyclobutylamine 21 A' 174 145 -29 1.204
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 105 -253 3.424
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 161 -103 1.644
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 873 -263 1.302
CH2OH Hydroxymethyl radical 9 A 234 443 209 0.528
SO2F2 Sulfuryl fluoride 9 B2 553 451 -102 1.227
SO2F2 Sulfuryl fluoride 7 B1 539 449 -90 1.200
SO2F2 Sulfuryl fluoride 5 A2 388 315 -73 1.231
SO2F2 Sulfuryl fluoride 4 A1 385 312 -73 1.236
C4H6 Methylenecyclopropane 17 B1 360 276 -84 1.306
OH- hydroxide anion 1 Σ 3738 3221 -517 1.161
SOCl2 thionyl chloride 4 A' 194 157 -37 1.237
H2SO4 Sulfuric acid 7 A 379 314 -64 1.204
PF5 Phosphorus pentafluoride 7 E' 174 135 -39 1.285
ClFO3 Perchloryl fluoride 6 E 405 316 -89 1.283
ClFO3 Perchloryl fluoride 5 E 589 478 -111 1.232
ClFO3 Perchloryl fluoride 3 A1 549 447 -102 1.228
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.269
BF3+ boron trifluoride cation 4 E' 411 268 -143 1.531
BF3+ boron trifluoride cation 3 E' 1662 1108 -554 1.500
HClO4 perchloric acid 12 A" 191 132 -59 1.448
HClO4 perchloric acid 11 A" 408 335 -73 1.217
HClO4 perchloric acid 10 A" 576 474 -102 1.216
HClO4 perchloric acid 8 A' 405 329 -76 1.232
HClO4 perchloric acid 7 A' 548 450 -98 1.218
HClO4 perchloric acid 6 A' 569 471 -98 1.207
BrF3 Bromine trifluoride 3 A1 242 189 -53 1.283
BrF3 Bromine trifluoride 6 B2 350 283 -67 1.235
F2SO Thionyl Fluoride 4 A' 378 294 -84 1.285
HSO3F Fluorosulfonic acid 7 A 562 466 -96 1.207
HSO3F Fluorosulfonic acid 8 A 551 452 -99 1.218
HSO3F Fluorosulfonic acid 11 A 390 312 -78 1.250
SF4 Sulfur tetrafluoride 3 A1 532 433 -99 1.229
SF4 Sulfur tetrafluoride 4 A1 228 185 -43 1.235
SF4 Sulfur tetrafluoride 7 B1 353 288 -65 1.228
BrF5 bromine pentafluoride 3 A1 369 297 -72 1.242
BrF5 bromine pentafluoride 6 B2 281 186 -95 1.511
BrF5 bromine pentafluoride 8 E 415 331 -84 1.254
Cl2O Dichlorine monoxide 3 B2 686 549 -137 1.250
AsH3+ Arsine cation 2 A1 452 663 211 0.682
ClF3 Chlorine trifluoride 3 A1 328 234 -94 1.400
ClF3 Chlorine trifluoride 6 B2 442 332 -110 1.331
SO2Cl2 Sulfuryl chloride 3 A1 408 340 -68 1.201
SO2Cl2 Sulfuryl chloride 4 A1 218 177 -41 1.230
SO2Cl2 Sulfuryl chloride 7 B1 388 321 -67 1.208
PCl5 Phosphorus pentachloride 2 A1' 370 267 -103 1.385
PCl5 Phosphorus pentachloride 7 E' 100 76 -24 1.321
NCl3 nitrogen trichloride 3 E 642 524 -118 1.226
N2O4 Dinitrogen tetroxide 9 B2u 265 190 -75 1.398
N2O3 Dinitrogen trioxide 9 A" 63 146 83 0.433
C3 carbon trimer 3 Πu 63 91 28 0.696
C3 carbon trimer 3 Πu 63 92 29 0.690
C3 carbon trimer 3 Πu 63 91 28 0.696
C3 carbon trimer 3 Πu 63 92 29 0.690
F3PO Phosphoryl fluoride 5 E 482 401 -81 1.202
SiH- silicon monohydride anion 1 Σ 2175 1716 -459 1.268
SiH- silicon monohydride anion 1 Σ 2175 1716 -459 1.268
SiH- silicon monohydride anion 1 Σ 2175 1716 -459 1.268
SiH- silicon monohydride anion 1 Σ 2175 1716 -459 1.268
SF5Cl sulfur chloropentafluoride 11 E 397 231 -166 1.720
SF5Cl sulfur chloropentafluoride 7 B2 505 292 -213 1.729
SF5Cl sulfur chloropentafluoride 5 B1 625 425 -200 1.469
ClONO2 Chlorine nitrate 7 A' 273 220 -53 1.240
B2H6 Diborane 14 B2u 368 285 -83 1.291
BrOBr Bromine oxide 3 B2 629 523 -106 1.202
GeH2 germylene 1 A1 1856 902 -954 2.059
GeH2 germylene 2 A1 916 1801 885 0.509
H2OH2O water dimer 7 A' 143 223 80 0.641
H2OH2O water dimer 11 A" 108 197 89 0.548
H2OH2O water dimer 12 A" 88 -130 -218 -0.675
H2POH Phosphinous acid 9 A" 375 216 -159 1.736
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.494
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.494
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.494
Mg2 Magnesium diatomic 1 Σg 51 103 52 0.494
ClS2 Sulfur chloride 1 A' 662 439 -223 1.507