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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 BLYP/aug-cc-pVDZ
Calculated values were scaled by 0.9981.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 184 71 0.615
C2H6O2S Dimethyl sulfone 7 A1 703 575 -128 1.223
C2H6O2S Dimethyl sulfone 8 A1 496 409 -87 1.213
C2H6O2S Dimethyl sulfone 9 A1 294 241 -53 1.218
C2H6O2S Dimethyl sulfone 13 A2 326 256 -70 1.272
C2H6O2S Dimethyl sulfone 19 B1 396 311 -85 1.274
C2H6O2S Dimethyl sulfone 20 B1 262 175 -87 1.501
C2H6O2S Dimethyl sulfone 26 B2 771 642 -129 1.202
CH3SOCH3 Dimethyl sulfoxide 10 A' 672 557 -115 1.205
CH3OH Methyl alcohol 12 A" 200 301 101 0.664
CH3COOH Acetic acid 18 A" 93 56 -37 1.674
C2H2 Acetylene 4 Πg 612 476 -136 1.286
CH3COCl Acetyl Chloride 15 A" 166 126 -40 1.319
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 223 -53 1.239
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 523 -109 1.208
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.743
C5H12 Pentane 23 A2 131 103 -28 1.269
C4H8O Furan, tetrahydro- 17 A 286 229 -57 1.248
C3H2N2 Malononitrile 6 A1 167 137 -30 1.217
C4H9N Pyrrolidine 36 A" 65 97 32 0.672
C2Cl4 Tetrachloroethylene 4 Au 110 90 -20 1.217
C5H8 Cyclopentene 18 A' 254 114 -140 2.233
C3H6O Oxetane 23 B2 1228 952 -276 1.290
C3H6O Oxetane 18 B1 90 40 -50 2.246
C3H6O Oxetane 12 A2 986 810 -176 1.218
CH3CCCH3 2-Butyne 16 E" 371 220 -151 1.683
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.466
C2H3NO3 Oxamic acid 18 A" 745 620 -125 1.201
C2H3NO3 Oxamic acid 17 A" 815 656 -159 1.241
C2H3NO3 Oxamic acid 16 A" 984 789 -195 1.248
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.282
C2H3NO3 Oxamic acid 3 A' 2600 3460 860 0.752
C5H12 Propane, 2,2-dimethyl- 12 T1 203 309 106 0.657
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.374
C6H10 1,5-Hexadiene 29 Bg 264 179 -85 1.475
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 185 -42 1.230
CH3ONO Methyl nitrite 9 A' 627 490 -137 1.279
CH3ONO Methyl nitrite 15 A" 186 139 -47 1.335
CH3SSCH3 Disulfide, dimethyl 13 A 117 96 -21 1.216
C4N2 2-Butynedinitrile 7 Πg 263 150 -113 1.749
CH3OCH2CN Methoxyacetonitrile 15 A' 243 169 -74 1.436
CH3OCH2CN Methoxyacetonitrile 24 A" 113 83 -30 1.365
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 870 -266 1.306
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 185 -79 1.428
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 110 -248 3.251
C4H9N Cyclobutylamine 21 A' 174 125 -49 1.395
SF6 Sulfur Hexafluoride 1 A1g 774 631 -143 1.226
SF6 Sulfur Hexafluoride 4 T1u 616 505 -110 1.218
SF6 Sulfur Hexafluoride 5 T2g 525 422 -103 1.243
SF6 Sulfur Hexafluoride 6 T2u 347 284 -63 1.223
CH2OH Hydroxymethyl radical 9 A 234 394 160 0.594
C3H3 Propargyl radical 7 B1 490 373 -117 1.314
C4H6 Methylenecyclopropane 17 B1 360 256 -104 1.405
SO3 Sulfur trioxide 2 A2" 498 414 -84 1.202
SO3 Sulfur trioxide 4 E' 530 436 -94 1.215
ClFO3 Perchloryl fluoride 1 A1 1061 845 -216 1.255
ClFO3 Perchloryl fluoride 2 A1 715 574 -141 1.246
ClFO3 Perchloryl fluoride 3 A1 549 408 -141 1.345
ClFO3 Perchloryl fluoride 4 E 1315 1041 -274 1.263
ClFO3 Perchloryl fluoride 5 E 589 444 -145 1.328
ClFO3 Perchloryl fluoride 6 E 405 288 -117 1.406
PF5 Phosphorus pentafluoride 8 E" 520 425 -95 1.222
H2SO4 Sulfuric acid 4 A 831 659 -172 1.261
H2SO4 Sulfuric acid 5 A 548 440 -108 1.246
H2SO4 Sulfuric acid 7 A 379 298 -80 1.269
H2SO4 Sulfuric acid 12 B 882 713 -168 1.236
H2SO4 Sulfuric acid 13 B 558 451 -107 1.238
H2SO4 Sulfuric acid 14 B 506 408 -98 1.239
PCl3 Phosphorus trichloride 4 E 198 161 -37 1.233
PF3 Phosphorus trifluoride 2 A1 487 393 -94 1.239
PF3 Phosphorus trifluoride 4 E 344 280 -64 1.227
BrF3 Bromine trifluoride 3 A1 242 175 -67 1.387
BrF3 Bromine trifluoride 6 B2 350 279 -71 1.255
BrF5 bromine pentafluoride 3 A1 369 274 -95 1.347
BrF5 bromine pentafluoride 4 B1 312 259 -53 1.206
BrF5 bromine pentafluoride 6 B2 281 174 -107 1.617
BrF5 bromine pentafluoride 8 E 415 321 -94 1.295
Cl2O Dichlorine monoxide 3 B2 686 532 -154 1.289
ClF3 Chlorine trifluoride 6 B2 442 319 -123 1.386
ClF3 Chlorine trifluoride 3 A1 328 214 -114 1.535
FNO3 Fluorine nitrate 7 A' 303 244 -59 1.242
HSO3F Fluorosulfonic acid 11 A 390 296 -94 1.318
HSO3F Fluorosulfonic acid 9 A 518 417 -101 1.241
HSO3F Fluorosulfonic acid 8 A 551 432 -119 1.275
HSO3F Fluorosulfonic acid 7 A 562 446 -116 1.261
HSO3F Fluorosulfonic acid 6 A 823 664 -159 1.239
HSO3F Fluorosulfonic acid 5 A 896 722 -174 1.241
SiF4 Silicon tetrafluoride 2 E 268 220 -48 1.218
S2Cl2 Disulfur dichloride 2 A 466 377 -89 1.236
SO2Cl2 Sulfuryl chloride 9 B2 362 295 -67 1.228
SO2Cl2 Sulfuryl chloride 7 B1 388 299 -89 1.299
SO2Cl2 Sulfuryl chloride 6 B1 586 485 -101 1.208
SO2Cl2 Sulfuryl chloride 5 A2 282 223 -59 1.263
SO2Cl2 Sulfuryl chloride 4 A1 218 165 -53 1.318
SO2Cl2 Sulfuryl chloride 3 A1 408 314 -94 1.298
SO2Cl2 Sulfuryl chloride 2 A1 577 476 -101 1.213
S2Cl2 Disulfur dichloride 5 B 461 364 -97 1.266
PCl5 Phosphorus pentachloride 2 A1' 370 250 -120 1.483
PCl5 Phosphorus pentachloride 5 E' 592 486 -106 1.218
PCl5 Phosphorus pentachloride 7 E' 100 73 -27 1.371
OClO Chlorine dioxide 2 A1 448 365 -83 1.227
OClO Chlorine dioxide 3 B2 1110 883 -227 1.257
S8 Octasulfur 3 B1 411 279 -132 1.476
S8 Octasulfur 10 E3 437 331 -106 1.319
N2O4 Dinitrogen tetroxide 9 B2u 265 170 -95 1.557
NO3 Nitrogen trioxide 3 E' 1492 1175 -317 1.270
ClS2 Sulfur chloride 2 A' 450 364 -86 1.236
F3PO Phosphoryl fluoride 5 E 482 388 -94 1.241
F3PO Phosphoryl fluoride 6 E 336 270 -66 1.244