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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
CH3OH Methyl alcohol 12 A" 200 301 101 0.664
CH3COOH Acetic acid 18 A" 93 56 -37 1.674
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
C2H2 Acetylene 4 Πg 612 476 -136 1.286
CH3CHClCH3 Propane, 2-chloro- 27 A" 276 223 -53 1.239
CH3COCl Acetyl Chloride 15 A" 166 126 -40 1.319
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
C3H2N2 Malononitrile 6 A1 167 137 -30 1.217
C4H8O Furan, tetrahydro- 17 A 286 229 -57 1.248
C4H9N Pyrrolidine 36 A" 65 97 32 0.672
C5H8 Cyclopentene 18 A' 254 114 -140 2.233
C2Cl4 Tetrachloroethylene 4 Au 110 90 -20 1.217
C3H6O Oxetane 12 A2 986 810 -176 1.218
C3H6O Oxetane 18 B1 90 40 -50 2.246
C3H6O Oxetane 23 B2 1228 952 -276 1.290
C2H3NO3 Oxamic acid 3 A' 2600 3460 860 0.752
C2H3NO3 Oxamic acid 15 A' 328 256 -72 1.282
C2H3NO3 Oxamic acid 16 A" 984 789 -195 1.248
C2H3NO3 Oxamic acid 17 A" 815 656 -159 1.241
C2H3NO3 Oxamic acid 18 A" 745 620 -125 1.201
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.466
CH3CCCH3 2-Butyne 16 E" 371 220 -151 1.683
C5H12 Propane, 2,2-dimethyl- 12 T1 203 309 106 0.657
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
C6H10 1,5-Hexadiene 29 Bg 264 179 -85 1.475
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.374
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
PF5 Phosphorus pentafluoride 8 E" 520 425 -95 1.222
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
HSO3F Fluorosulfonic acid 5 A 896 722 -174 1.241
HSO3F Fluorosulfonic acid 6 A 823 664 -159 1.239
HSO3F Fluorosulfonic acid 7 A 562 446 -116 1.261
HSO3F Fluorosulfonic acid 8 A 551 432 -119 1.275
HSO3F Fluorosulfonic acid 9 A 518 417 -101 1.241
HSO3F Fluorosulfonic acid 11 A 390 296 -94 1.318
FNO3 Fluorine nitrate 7 A' 303 244 -59 1.242
ClF3 Chlorine trifluoride 6 B2 442 319 -123 1.386
H2SO4 Sulfuric acid 4 A 831 659 -172 1.261
H2SO4 Sulfuric acid 5 A 548 440 -108 1.246
Cl2O Dichlorine monoxide 3 B2 686 532 -154 1.289
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
S2Cl2 Disulfur dichloride 2 A 466 377 -89 1.236
S2Cl2 Disulfur dichloride 5 B 461 364 -97 1.266
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
ClF3 Chlorine trifluoride 3 A1 328 214 -114 1.535
N2O4 Dinitrogen tetroxide 9 B2u 265 170 -95 1.557
PF3 Phosphorus trifluoride 2 A1 487 393 -94 1.239
PF3 Phosphorus trifluoride 4 E 344 280 -64 1.227
SiF4 Silicon tetrafluoride 2 E 268 220 -48 1.218
F3PO Phosphoryl fluoride 5 E 482 388 -94 1.241
F3PO Phosphoryl fluoride 6 E 336 270 -66 1.244
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
SO2Cl2 Sulfuryl chloride 2 A1 577 476 -101 1.213
SO2Cl2 Sulfuryl chloride 3 A1 408 314 -94 1.298
SO2Cl2 Sulfuryl chloride 4 A1 218 165 -53 1.318
SO2Cl2 Sulfuryl chloride 5 A2 282 223 -59 1.263
SO2Cl2 Sulfuryl chloride 6 B1 586 485 -101 1.208
SO2Cl2 Sulfuryl chloride 7 B1 388 299 -89 1.299
SO2Cl2 Sulfuryl chloride 9 B2 362 295 -67 1.228
NO3 Nitrogen trioxide 3 E' 1492 1175 -317 1.270
PCl5 Phosphorus pentachloride 2 A1' 370 250 -120 1.483
ClS2 Sulfur chloride 2 A' 450 364 -86 1.236