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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 HF/6-311G*
Calculated values were scaled by 0.9044.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.659
CH3COCH3 Acetone 12 A2 77 15 -62 5.008
CH3CONH2 Acetamide 20 A 259 198 -61 1.308
C2H6O2S Dimethyl sulfone 20 B1 262 217 -45 1.208
CH3OH Methyl alcohol 12 A" 200 326 126 0.614
CH3OH Methyl alcohol 12 A" 200 325 125 0.615
CH3OH Methyl alcohol 12 A" 200 326 126 0.614
CH3OH Methyl alcohol 12 A" 200 325 125 0.615
CHONH2 formamide 12 A" 289 96 -192 2.992
CBr2F2 Methane, dibromodifluoro- 3 A1 140 337 197 0.416
C3F8 perfluoropropane 13 A2 276 224 -52 1.231
CH3COOCH3 methyl acetate 27 A" 110 78 -32 1.405
C6H4O2 parabenzoquinone 30 B3u 109 88 -21 1.233
C3H6O 2-Propen-1-ol 24 A 188 111 -78 1.701
C5H12 Pentane 23 A2 131 101 -30 1.292
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 158 -35 1.219
C4H9N Pyrrolidine 36 A" 65 51 -14 1.277
C4H8O2 1,4-Dioxane 19 Au 288 236 -52 1.221
C5H8 Cyclopentene 18 A' 254 146 -108 1.743
C2H3N3 1H-1,2,4-Triazole 18 A" 640 531 -109 1.205
C2H2N4 sym-tetrazine 18 B3u 254 372 118 0.683
C4H6O2 2,3-Butanedione 21 Bg 240 122 -118 1.966
C6H4 Benzyne 24 B2 472 297 -175 1.590
NH2CN cyanamide 5 A' 408 634 226 0.643
C2H3NO3 Oxamic acid 15 A' 328 268 -60 1.224
C2H3NO3 Oxamic acid 17 A" 815 656 -159 1.242
C2H3NO3 Oxamic acid 18 A" 745 596 -149 1.250
C2H3NO3 Oxamic acid 21 A" 162 52 -110 3.103
C2H3NO3 Oxamic acid 3 A' 2600 3490 890 0.745
C3H6O Oxetane 12 A2 986 817 -169 1.207
HCNO fulminic acid 5 Π 224 531 307 0.422
C5H8 1,4-Pentadiene 16 A 137 291 154 0.470
C6H10 1,5-Hexadiene 14 Ag 351 255 -96 1.376
C6H10 1,5-Hexadiene 29 Bg 264 168 -96 1.568
COBr2 Carbonic dibromide 6 B2 512 357 -155 1.435
COBr2 Carbonic dibromide 4 B1 757 520 -237 1.456
CH3SSCH3 Disulfide, dimethyl 13 A 117 90 -27 1.303
CH2D2 methane-d2 6 B1 3013 2190 -823 1.376
CH2D2 methane-d2 8 B2 2234 2956 722 0.756
C2F2 difluoroacetylene 4 Πg 270 469 199 0.576
C4N2 2-Butynedinitrile 3 Σg 692 575 -117 1.204
ZnS Zinc sulfide 1 Σ 459 301 -158 1.524
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 357 -99 1.278
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 357 -99 1.278
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.466
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.466
C2H5 Ethyl radical 9 A' 528 409 -119 1.292
C2H+ Ethynyl cation 3 Π 550 841 291 0.654
CH3 Methyl radical 2 A2" 606 290 -316 2.091
CH3 Methyl radical 2 A2" 606 290 -316 2.091
CH3 Methyl radical 2 A2" 606 290 -316 2.091
CH3 Methyl radical 2 A2" 606 290 -316 2.091
CH2OH Hydroxymethyl radical 8 A 482 766 284 0.629
CH2OH Hydroxymethyl radical 9 A 234 391 157 0.599
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 854 -282 1.331
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 129 -135 2.044
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 91 -267 3.945
ClNO Nitrosyl chloride 3 A' 332 256 -75 1.294
C3H3 Propargyl radical 7 B1 490 399 -91 1.228
C2Cl2+ dichloroacetylene cation 5 Πu 233 191 -42 1.218
CuCl Copper monochloride 1 Σ 418 303 -115 1.378
MgF2 Magnesium fluoride 3 Πu 165 135 -30 1.223
AsH3+ Arsine cation 2 A1 452 723 271 0.625
CaF2 Calcium difluoride 2 A1 120 34 -86 3.505
FOOF Perfluoroperoxide 2 A 630 1031 401 0.611
FOOF Perfluoroperoxide 3 A 360 515 155 0.699
FOOF Perfluoroperoxide 5 B 614 1020 406 0.602
ZnCl Zinc monochloride 1 Σ 391 277 -113 1.409
PCl5 Phosphorus pentachloride 2 A1' 370 267 -103 1.383
C3 carbon trimer 3 Πu 63 114 51 0.555
C3 carbon trimer 3 Πu 63 114 51 0.555
C3 carbon trimer 3 Πu 63 114 51 0.555
C3 carbon trimer 3 Πu 63 114 51 0.555
N2O4 Dinitrogen tetroxide 3 Ag 265 419 154 0.632
N2O4 Dinitrogen tetroxide 4 Au 82 64 -18 1.288
N2O3 Dinitrogen trioxide 6 A' 241 401 160 0.601
N2O3 Dinitrogen trioxide 7 A' 205 334 129 0.614
N2O3 Dinitrogen trioxide 8 A" 414 621 207 0.666
N2O3 Dinitrogen trioxide 9 A" 63 115 52 0.549
CaOH Calcium monohydroxide 2 Σ 353 594 241 0.594
CaOH Calcium monohydroxide 3 Π 609 418 -192 1.459
NS Mononitrogen monosulfide 1 Σ 1219 812 -407 1.501
SiN Silicon nitride 1 Σ 1151 839 -313 1.373
Cu2 Copper dimer 1 Σg 265 174 -90 1.517
PS phosphorus sulfide 1 Σ 739 475 -264 1.556
CP Carbon monophosphide 1 Σ 1240 927 -313 1.338
S3- Sulfur trimer anion 3 B2 594 406 -188 1.463
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 199 -214 2.076
Fe(CO)5 Iron pentacarbonyl 5 A2' 383 309 -74 1.239
Fe(CO)5 Iron pentacarbonyl 7 A2" 619 511 -108 1.211
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 258 -171 1.660
Fe(CO)5 Iron pentacarbonyl 11 E' 645 507 -138 1.272
Fe(CO)5 Iron pentacarbonyl 12 E' 543 407 -135 1.332
Fe(CO)5 Iron pentacarbonyl 13 E' 474 374 -101 1.269
Fe(CO)5 Iron pentacarbonyl 14 E' 105 75 -30 1.393
Fe(CO)5 Iron pentacarbonyl 15 E' 74 39 -35 1.902
Fe(CO)5 Iron pentacarbonyl 17 E" 375 259 -116 1.446
SF5Cl sulfur chloropentafluoride 11 E 397 261 -136 1.524
CuF Copper monofluoride 1 Σ 623 504 -119 1.236
SF5Cl sulfur chloropentafluoride 7 B2 505 334 -171 1.511
CuH Copper monohydride 1 Σ 1941 1502 -439 1.292
CuH Copper monohydride 1 Σ 1941 1502 -439 1.292
CuH Copper monohydride 1 Σ 1941 1502 -439 1.292
CuH Copper monohydride 1 Σ 1941 1502 -439 1.292
AlO Aluminum monoxide 1 Σ 979 729 -251 1.344
SiH- silicon monohydride anion 1 Σ 2175 1709 -466 1.273
SiH- silicon monohydride anion 1 Σ 2175 1708 -467 1.274
SiH- silicon monohydride anion 1 Σ 2175 1709 -466 1.273
SiH- silicon monohydride anion 1 Σ 2175 1708 -467 1.274
SF5Cl sulfur chloropentafluoride 5 B1 625 487 -138 1.283
HOClO Chlorous acid 3 A 978 740 -238 1.322
ClOO chloroperoxy radical 2 A' 414 30 -384 13.929
ClOO chloroperoxy radical 3 A' 201 15 -186 13.100
ZnH Zinc monohydride 1 Σ 1608 826 -782 1.947
FO2 Dioxygen monofluoride 2 A' 579 35 -544 16.447
FO2 Dioxygen monofluoride 3 A' 376 15 -361 25.686
BrO Bromine monoxide 1 Σ 726 552 -174 1.315
NBr nitrogen monobromide 1 Σ 692 540 -152 1.282
H3O+ hydronium 2 A1 954 692 -262 1.379
Cl3- trichloride anion 2 Σu 327 -143 -470 -2.285
PN+ phosphorus nitride cation 1 Σ 1200 724 -476 1.657
GeH2 germylene 1 A1 1856 922 -934 2.012
H2POH Phosphinous acid 9 A" 375 266 -109 1.412
Mg2 Magnesium diatomic 1 Σg 51 3 -48 14.800
Mg2 Magnesium diatomic 1 Σg 51 3 -48 14.800
Mg2 Magnesium diatomic 1 Σg 51 3 -48 14.800
Mg2 Magnesium diatomic 1 Σg 51 3 -48 14.800
ClS2 Sulfur chloride 1 A' 662 514 -148 1.288
ZnCH3 Zinc monomethyl 3 A1 445 266 -179 1.671
ZnCH3 Zinc monomethyl 6 E 315 583 268 0.540
NNS Nitrogen sulfide 2 Σ 752 517 -235 1.454
F3- trifluoride anion 2 Σu 550 -209 -759 -2.638
ZnCH2 Zinc methylene 3 A1 514 395 -119 1.301
ONONO Nitrosyl nitrite 9 B2 380 709 329 0.536