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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/6-311G*
Calculated values were scaled by 0.9975.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 181 68 0.623
CH3OH Methyl alcohol 12 A" 200 349 149 0.572
CH3OH Methyl alcohol 12 A" 200 351 151 0.569
CH3OH Methyl alcohol 12 A" 200 349 149 0.572
CH3OH Methyl alcohol 12 A" 200 351 151 0.569
C2H6O2S Dimethyl sulfone 13 A2 326 269 -57 1.213
C2H6O2S Dimethyl sulfone 20 B1 262 200 -62 1.311
C2H2 Acetylene 4 Πg 612 465 -147 1.317
CHONH2 formamide 12 A" 289 172 -117 1.683
CHBr3 bromoform 5 E 669 557 -112 1.200
CH3COCl Acetyl Chloride 15 A" 166 135 -31 1.234
C2F6 hexafluoroethane 4 A1u 68 50 -18 1.361
CBr2F2 Methane, dibromodifluoro- 3 A1 140 300 160 0.467
C3F8 perfluoropropane 13 A2 276 214 -62 1.287
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 526 -106 1.201
C3H6O 2-Propen-1-ol 24 A 188 114 -74 1.646
CH3OCHO methyl formate 18 A" 130 101 -29 1.292
C5H12 Pentane 23 A2 131 109 -22 1.206
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 160 -33 1.203
C5H8 Cyclopentene 18 A' 254 128 -126 1.988
C2H3N3 1H-1,2,4-Triazole 18 A" 640 518 -122 1.235
C2H2N4 sym-tetrazine 18 B3u 254 159 -95 1.601
CH2NN diazomethane 6 B1 406 317 -89 1.280
C4H6O2 2,3-Butanedione 9 Ag 614 495 -119 1.240
C4H6O2 2,3-Butanedione 21 Bg 240 101 -139 2.375
C4H2 Diacetylene 8 Πu 630 523 -107 1.205
C2H3NO3 Oxamic acid 15 A' 328 259 -69 1.265
C2H3NO3 Oxamic acid 16 A" 984 797 -187 1.235
C2H3NO3 Oxamic acid 21 A" 162 70 -92 2.308
C2H3NO3 Oxamic acid 3 A' 2600 3480 880 0.747
Cl2CS Thiophosgene 5 B2 816 668 -148 1.222
C3H6O Oxetane 23 B2 1228 961 -267 1.278
CBr4 Carbon tetrabromide 3 T2 672 550 -122 1.222
COBr2 Carbonic dibromide 4 B1 757 483 -274 1.566
COBr2 Carbonic dibromide 6 B2 512 310 -202 1.650
C5H8 1,4-Pentadiene 16 A 137 296 159 0.463
CH3SCH2CH3 Ethane, (methylthio)- 18 A' 227 188 -39 1.208
CH3ONO Methyl nitrite 9 A' 627 481 -146 1.303
CH3ONO Methyl nitrite 15 A" 186 129 -57 1.447
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.205
CH2D2 methane-d2 8 B2 2234 3049 815 0.733
CH2D2 methane-d2 6 B1 3013 2258 -755 1.335
C4H6O Cyclobutanone 12 A2 1163 925 -238 1.257
C4H6O Cyclobutanone 13 A2 909 615 -294 1.478
C4H6O Cyclobutanone 20 B1 63 23 -40 2.776
ZnS Zinc sulfide 1 Σ 459 340 -119 1.349
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.317
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.316
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 142 -29 1.203
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 209 65 0.688
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 346 -110 1.317
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 347 -109 1.316
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 142 -29 1.203
CCl2 dichloromethylene 3 B2 758 615 -143 1.232
CH3 Methyl radical 2 A2" 606 477 -130 1.272
CH3 Methyl radical 2 A2" 606 477 -130 1.272
CH3 Methyl radical 2 A2" 606 477 -130 1.272
CH3 Methyl radical 2 A2" 606 477 -130 1.272
CH2OH Hydroxymethyl radical 9 A 234 464 230 0.504
C4H9N Cyclobutylamine 21 A' 174 128 -46 1.355
SF6 Sulfur Hexafluoride 1 A1g 774 621 -152 1.245
SF6 Sulfur Hexafluoride 4 T1u 616 512 -103 1.202
SF6 Sulfur Hexafluoride 5 T2g 525 433 -92 1.212
SF6 Sulfur Hexafluoride 6 T2u 347 288 -59 1.203
C3H3 Propargyl radical 7 B1 490 398 -92 1.231
SO2F2 Sulfuryl fluoride 2 A1 848 696 -152 1.218
SO2F2 Sulfuryl fluoride 4 A1 385 314 -71 1.224
SO2F2 Sulfuryl fluoride 5 A2 388 322 -66 1.204
C4H6 Methylenecyclopropane 17 B1 360 268 -92 1.343
OH- hydroxide anion 1 Σ 3738 3191 -547 1.171
C2Cl2+ dichloroacetylene cation 5 Πu 233 177 -56 1.319
BF3+ boron trifluoride cation 3 E' 1662 1087 -575 1.529
BF3+ boron trifluoride cation 4 E' 411 269 -142 1.528
H2O2 Hydrogen peroxide 4 A 371 294 -77 1.260
C2Cl2 dichloroacetylene 4 Πg 333 216 -117 1.540
HClO4 perchloric acid 4 A' 1038 853 -185 1.217
HClO4 perchloric acid 5 A' 711 581 -130 1.224
HClO4 perchloric acid 6 A' 569 464 -105 1.226
HClO4 perchloric acid 7 A' 548 417 -131 1.315
HClO4 perchloric acid 8 A' 405 320 -85 1.265
HClO4 perchloric acid 9 A" 1242 1034 -208 1.201
HClO4 perchloric acid 10 A" 576 466 -110 1.236
HClO4 perchloric acid 11 A" 408 327 -81 1.249
AsF5 Arsenic pentafluoride 1 A1' 734 611 -123 1.202
AsH3+ Arsine cation 2 A1 452 714 262 0.633
ClFO3 Perchloryl fluoride 1 A1 1061 863 -198 1.230
ClFO3 Perchloryl fluoride 3 A1 549 421 -128 1.303
ClFO3 Perchloryl fluoride 4 E 1315 1073 -242 1.225
ClFO3 Perchloryl fluoride 5 E 589 471 -118 1.251
ClFO3 Perchloryl fluoride 6 E 405 303 -102 1.335
H2SO4 Sulfuric acid 4 A 831 680 -151 1.222
FNO3 Fluorine nitrate 6 A' 455 378 -77 1.203
FNO3 Fluorine nitrate 7 A' 303 247 -56 1.228
BrF5 bromine pentafluoride 3 A1 369 270 -99 1.369
BrF5 bromine pentafluoride 4 B1 312 253 -59 1.231
BrF5 bromine pentafluoride 6 B2 281 169 -112 1.662
BrF5 bromine pentafluoride 8 E 415 308 -107 1.346
BrF5 bromine pentafluoride 9 E 237 193 -44 1.229
SOCl2 thionyl chloride 3 A' 344 279 -65 1.232
SOCl2 thionyl chloride 4 A' 194 146 -48 1.327
SOCl2 thionyl chloride 5 A" 455 370 -85 1.229
SOCl2 thionyl chloride 6 A" 284 235 -49 1.209
Cl2O Dichlorine monoxide 3 B2 686 476 -210 1.442
SO2Cl2 Sulfuryl chloride 3 A1 408 309 -99 1.320
SO2Cl2 Sulfuryl chloride 4 A1 218 170 -48 1.285
SO2Cl2 Sulfuryl chloride 5 A2 282 233 -49 1.209
SO2Cl2 Sulfuryl chloride 7 B1 388 298 -90 1.304
SF4 Sulfur tetrafluoride 6 B1 865 712 -152 1.214
SF4 Sulfur tetrafluoride 7 B1 353 277 -76 1.275
BrF3 Bromine trifluoride 1 A1 675 561 -114 1.202
BrF3 Bromine trifluoride 3 A1 242 164 -78 1.474
BrF3 Bromine trifluoride 6 B2 350 263 -87 1.332
HSO3F Fluorosulfonic acid 6 A 823 677 -146 1.216
HSO3F Fluorosulfonic acid 8 A 551 454 -97 1.214
HSO3F Fluorosulfonic acid 11 A 390 324 -66 1.205
F2SO Thionyl Fluoride 3 A' 530 434 -96 1.222
F2SO Thionyl Fluoride 4 A' 378 286 -92 1.323
F2SO Thionyl Fluoride 5 A" 747 619 -128 1.206
SF4 Sulfur tetrafluoride 3 A1 532 417 -115 1.277
SF4 Sulfur tetrafluoride 4 A1 228 176 -52 1.296
ClF3 Chlorine trifluoride 1 A1 752 580 -172 1.297
ClF3 Chlorine trifluoride 3 A1 328 200 -128 1.638
ClF3 Chlorine trifluoride 6 B2 442 302 -140 1.463
ZnCN Zinc monocyanide 2 Σ 418 339 -79 1.233
ZnCN Zinc monocyanide 3 Π 212 169 -43 1.253
ZnCl Zinc monochloride 1 Σ 391 236 -155 1.655
BrOCl BrOCl 1 A' 676 534 -142 1.266
BrOCl BrOCl 2 A' 560 463 -96 1.207
S2Cl2 Disulfur dichloride 2 A 466 355 -111 1.314
S2Cl2 Disulfur dichloride 5 B 461 342 -119 1.349
OClO Chlorine dioxide 1 A1 946 768 -178 1.232
OClO Chlorine dioxide 2 A1 448 368 -80 1.217
OClO Chlorine dioxide 3 B2 1110 869 -241 1.277
N2O3 Dinitrogen trioxide 9 A" 63 138 75 0.456
CaOH Calcium monohydroxide 2 Σ 353 642 289 0.550
CaOH Calcium monohydroxide 3 Π 609 329 -280 1.850
C4 Carbon tetramer 4 Πg 323 226 -97 1.426
C5H5- cylopentadienyl anion 8 E1" 625 504 -121 1.241
NO3 Nitrogen trioxide 3 E' 1492 1158 -335 1.289
SCl2 Sulfur dichloride 3 B2 535 414 -121 1.293
SCl2 Sulfur dichloride 3 B2 535 414 -121 1.293
SCl2 Sulfur dichloride 3 B2 535 414 -121 1.293
SCl2 Sulfur dichloride 3 B2 535 414 -121 1.293
S8 Octasulfur 10 E3 437 293 -144 1.490
S8 Octasulfur 7 E2 475 383 -92 1.240
S8 Octasulfur 3 B1 411 225 -186 1.826
NCl3 nitrogen trichloride 3 E 642 460 -182 1.396
S3- Sulfur trimer anion 3 B2 594 449 -145 1.323
H3O+ hydronium 2 A1 954 723 -231 1.319
KrF2 Krypton difluoride 3 Πu 235 193 -42 1.216
SF2 sulfur difluoride 2 A1 355 287 -68 1.237
HOClO Chlorous acid 4 A 592 487 -104 1.214
PCl phosphorus chloride 1 Σ 577 476 -101 1.212
ZnH Zinc monohydride 1 Σ 1608 1091 -517 1.474
ClONO2 Chlorine nitrate 7 A' 273 207 -67 1.323
SiH- silicon monohydride anion 1 Σ 2175 1695 -480 1.283
SiH- silicon monohydride anion 1 Σ 2175 1695 -480 1.283
SiH- silicon monohydride anion 1 Σ 2175 1695 -480 1.283
SiH- silicon monohydride anion 1 Σ 2175 1695 -480 1.283
GeH2 germylene 1 A1 1856 917 -939 2.025
GeH2 germylene 2 A1 916 1767 851 0.518
H2POH Phosphinous acid 9 A" 375 234 -142 1.606
HNB hydrogen nitrogen boron 3 Π 433 357 -76 1.212
ZnCH3 Zinc monomethyl 3 A1 445 358 -87 1.243
ZnCH3 Zinc monomethyl 6 E 315 596 281 0.528
SF5Cl sulfur chloropentafluoride 2 A1 707 575 -132 1.230
SF5Cl sulfur chloropentafluoride 4 A1 402 312 -90 1.287
SF5Cl sulfur chloropentafluoride 5 B1 625 413 -212 1.512
SF5Cl sulfur chloropentafluoride 7 B2 505 277 -228 1.823
SF5Cl sulfur chloropentafluoride 9 E 579 478 -101 1.211
SF5Cl sulfur chloropentafluoride 10 E 441 361 -80 1.222
SF5Cl sulfur chloropentafluoride 11 E 397 218 -179 1.824
H2OH2O water dimer 6 A' 311 459 148 0.678
H2OH2O water dimer 7 A' 143 221 78 0.646
H2OH2O water dimer 11 A" 108 200 92 0.539
H2OH2O water dimer 12 A" 88 -114 -202 -0.774
Cl3- trichloride anion 2 Σu 327 255 -72 1.284
BrOBr Bromine oxide 3 B2 629 470 -159 1.339
ZnCH2 Zinc methylene 3 A1 514 408 -106 1.259
ClS2 Sulfur chloride 2 A' 450 336 -114 1.338