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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 0.9085.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 190 -68 1.360
CH3OH Methyl alcohol 12 A" 200 304 104 0.657
CH3OH Methyl alcohol 12 A" 200 304 104 0.657
CH3OH Methyl alcohol 12 A" 200 304 104 0.657
CH3OH Methyl alcohol 12 A" 200 304 104 0.657
C2H6O2S Dimethyl sulfone 20 B1 262 215 -47 1.218
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
CHONH2 formamide 12 A" 289 118 -171 2.454
CBr2F2 Methane, dibromodifluoro- 3 A1 140 338 198 0.414
C3F8 perfluoropropane 13 A2 276 225 -51 1.225
CH3COOCH3 methyl acetate 27 A" 110 80 -30 1.383
C6H4O2 parabenzoquinone 30 B3u 109 88 -21 1.238
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.681
C5H12 Pentane 23 A2 131 101 -30 1.292
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 157 -36 1.230
C4H9N Pyrrolidine 36 A" 65 53 -12 1.215
C4H8O2 1,4-Dioxane 19 Au 288 237 -51 1.214
CH3NHCH3 Dimethylamine 24 A" 257 213 -44 1.208
C5H8 Cyclopentene 18 A' 254 147 -107 1.732
C2H2N4 sym-tetrazine 18 B3u 254 373 119 0.681
NH2CN cyanamide 5 A' 408 619 211 0.659
C4H6O2 2,3-Butanedione 21 Bg 240 120 -120 2.000
C6H4 Benzyne 24 B2 472 295 -177 1.598
C2H3NO3 Oxamic acid 21 A" 162 51 -111 3.201
C2H3NO3 Oxamic acid 3 A' 2600 3478 878 0.748
C2H3NO3 Oxamic acid 15 A' 328 269 -59 1.218
C2H3NO3 Oxamic acid 17 A" 815 639 -176 1.276
C2H3NO3 Oxamic acid 18 A" 745 583 -162 1.278
C3H6O Oxetane 12 A2 986 817 -169 1.207
HCNO fulminic acid 5 Π 224 553 329 0.405
C5H8 1,4-Pentadiene 16 A 137 291 154 0.470
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.372
C6H10 1,5-Hexadiene 29 Bg 264 167 -97 1.578
COBr2 Carbonic dibromide 4 B1 757 522 -235 1.449
COBr2 Carbonic dibromide 6 B2 512 359 -153 1.428
CH3SSCH3 Disulfide, dimethyl 13 A 117 91 -26 1.281
C2F2 difluoroacetylene 4 Πg 270 471 201 0.573
CH2D2 methane-d2 6 B1 3013 2189 -824 1.376
CH2D2 methane-d2 8 B2 2234 2956 722 0.756
ZnS Zinc sulfide 1 Σ 459 303 -156 1.517
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 360 -96 1.267
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.402
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
C2H+ Ethynyl cation 3 Π 550 852 302 0.645
C2H5 Ethyl radical 9 A' 528 428 -100 1.234
C2H Ethynyl radical 3 Π 372 543 171 0.685
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 129 -135 2.043
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 90 -268 3.977
CH3 Methyl radical 2 A2" 606 342 -265 1.774
CH3 Methyl radical 2 A2" 606 342 -265 1.774
CH3 Methyl radical 2 A2" 606 342 -265 1.774
CH3 Methyl radical 2 A2" 606 342 -265 1.774
CH2OH Hydroxymethyl radical 8 A 482 727 245 0.663
CH2OH Hydroxymethyl radical 9 A 234 376 142 0.622
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 855 -281 1.329
ClNO Nitrosyl chloride 3 A' 332 257 -74 1.289
C2Cl2+ dichloroacetylene cation 5 Πu 233 192 -41 1.212
CuCl Copper monochloride 1 Σ 418 304 -113 1.372
MgF2 Magnesium fluoride 3 Πu 165 135 -30 1.218
FOOF Perfluoroperoxide 2 A 630 1035 405 0.608
FOOF Perfluoroperoxide 3 A 360 517 157 0.696
FOOF Perfluoroperoxide 5 B 614 1025 411 0.599
ZnCl Zinc monochloride 1 Σ 391 278 -112 1.403
CaF2 Calcium difluoride 2 A1 120 34 -86 3.489
N2O4 Dinitrogen tetroxide 3 Ag 265 421 156 0.629
N2O4 Dinitrogen tetroxide 4 Au 82 64 -18 1.283
PCl5 Phosphorus pentachloride 2 A1' 370 269 -101 1.377
NS Mononitrogen monosulfide 1 Σ 1219 816 -403 1.493
Cu2 Copper dimer 1 Σg 265 175 -89 1.510
SiN Silicon nitride 1 Σ 1151 842 -309 1.367
N2O3 Dinitrogen trioxide 6 A' 241 403 162 0.598
N2O3 Dinitrogen trioxide 7 A' 205 336 131 0.611
N2O3 Dinitrogen trioxide 8 A" 414 624 210 0.663
N2O3 Dinitrogen trioxide 9 A" 63 115 52 0.547
PS phosphorus sulfide 1 Σ 739 477 -262 1.549
CP Carbon monophosphide 1 Σ 1240 931 -309 1.332
CuF Copper monofluoride 1 Σ 623 506 -116 1.230
CuH Copper monohydride 1 Σ 1941 1537 -405 1.263
CuH Copper monohydride 1 Σ 1941 1537 -405 1.263
CuH Copper monohydride 1 Σ 1941 1537 -405 1.263
CuH Copper monohydride 1 Σ 1941 1537 -405 1.263
C3 carbon trimer 3 Πu 63 115 51 0.552
C3 carbon trimer 3 Πu 63 115 51 0.552
C3 carbon trimer 3 Πu 63 115 51 0.552
C3 carbon trimer 3 Πu 63 115 51 0.552
CaOH Calcium monohydroxide 2 Σ 353 594 241 0.594
CaOH Calcium monohydroxide 3 Π 609 404 -205 1.509
S3- Sulfur trimer anion 3 B2 594 408 -186 1.457
SF5Cl sulfur chloropentafluoride 11 E 397 262 -135 1.517
ZnH Zinc monohydride 1 Σ 1608 1087 -520 1.478
SF5Cl sulfur chloropentafluoride 5 B1 625 489 -136 1.277
SF5Cl sulfur chloropentafluoride 7 B2 505 336 -169 1.504
HOClO Chlorous acid 3 A 978 741 -238 1.321
NBr nitrogen monobromide 1 Σ 692 542 -150 1.276
SiH- silicon monohydride anion 1 Σ 2175 1733 -442 1.255
SiH- silicon monohydride anion 1 Σ 2175 1733 -442 1.255
SiH- silicon monohydride anion 1 Σ 2175 1733 -442 1.255
SiH- silicon monohydride anion 1 Σ 2175 1733 -442 1.255
AlO Aluminum monoxide 1 Σ 979 733 -247 1.337
H3O+ hydronium 2 A1 954 734 -221 1.301
F3- trifluoride anion 2 Σu 550 -209 -759 -2.626
FO2 Dioxygen monofluoride 2 A' 579 35 -544 16.525
FO2 Dioxygen monofluoride 3 A' 376 15 -361 24.679
BrO Bromine monoxide 1 Σ 726 554 -172 1.309
Mg2 Magnesium diatomic 1 Σg 51 4 -47 14.001
NNS Nitrogen sulfide 2 Σ 752 519 -233 1.448
Cl3- trichloride anion 2 Σu 327 -144 -471 -2.274
ONONO Nitrosyl nitrite 9 B2 380 712 332 0.534
H2POH Phosphinous acid 9 A" 375 256 -120 1.468
ClS2 Sulfur chloride 1 A' 662 516 -146 1.282
ZnCH3 Zinc monomethyl 3 A1 445 242 -203 1.842
ZnCH3 Zinc monomethyl 6 E 315 572 257 0.551
GeH2 germylene 1 A1 1856 926 -930 2.003
ZnCH2 Zinc methylene 3 A1 514 392 -122 1.311