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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/6-31G**
Calculated values were scaled by 0.9026.

Species Name mode Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.657
CH3CONH2 Acetamide 20 A 259 115 -144 2.260
CH3OH Methyl alcohol 12 A" 200 308 108 0.649
CH3OH Methyl alcohol 12 A" 200 308 108 0.650
CH3COCH3 Acetone 12 A2 77 48 -29 1.608
CH3OH Methyl alcohol 12 A" 200 308 108 0.649
CH3OH Methyl alcohol 12 A" 200 308 108 0.650
C2H6O2S Dimethyl sulfone 20 B1 262 212 -50 1.236
CHONH2 formamide 12 A" 289 177 -111 1.629
CH3COCl Acetyl Chloride 15 A" 166 137 -29 1.209
C3F8 perfluoropropane 13 A2 276 220 -56 1.257
CHOCH(CH3)CH3 Propanal, 2-methyl- 16 A' 632 525 -107 1.203
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 62 -13 1.206
CBr2F2 Methane, dibromodifluoro- 3 A1 140 332 192 0.422
CH3COCH2CH3 2-Butanone 33 A" 87 28 -59 3.134
CH3COOCH3 methyl acetate 27 A" 110 86 -24 1.277
C6H4O2 parabenzoquinone 30 B3u 109 88 -20 1.228
CH2BrCH2Br Ethane, 1,2-dibromo- 10 Au 118 98 -20 1.205
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.722
C5H12 Pentane 23 A2 131 102 -29 1.283
C4H8O Furan, tetrahydro- 17 A 286 237 -49 1.209
CH2C(CH3)CH3 1-Propene, 2-methyl- 15 A2 193 161 -32 1.201
C4H8O2 1,4-Dioxane 19 Au 288 240 -48 1.201
C5H8 Cyclopentene 18 A' 254 132 -122 1.917
C2H2N4 sym-tetrazine 18 B3u 254 369 115 0.688
NH2CN cyanamide 5 A' 408 589 181 0.693
C4H6O2 2,3-Butanedione 21 Bg 240 119 -121 2.014
C6H4 Benzyne 24 B2 472 283 -189 1.670
C2H3NO3 Oxamic acid 18 A" 745 586 -159 1.272
C2H3NO3 Oxamic acid 21 A" 162 51 -111 3.184
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C2H3NO3 Oxamic acid 15 A' 328 269 -59 1.221
C2H3NO3 Oxamic acid 17 A" 815 640 -175 1.274
C3H6O Oxetane 12 A2 986 815 -171 1.210
HCNO fulminic acid 5 Π 224 553 329 0.405
Zn(CH3)2 dimethyl zinc 11 E' 134 107 -27 1.249
C5H8 1,4-Pentadiene 16 A 137 289 152 0.475
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.371
C6H10 1,5-Hexadiene 29 Bg 264 166 -98 1.595
COBr2 Carbonic dibromide 4 B1 757 521 -236 1.454
COBr2 Carbonic dibromide 6 B2 512 351 -161 1.460
C2F2 difluoroacetylene 4 Πg 270 412 142 0.656
CH2D2 methane-d2 8 B2 2234 2965 731 0.754
CH2D2 methane-d2 6 B1 3013 2197 -816 1.372
CH3SSCH3 Disulfide, dimethyl 13 A 117 92 -25 1.269
CaO Calcium monoxide 1 Σ 732 525 -207 1.395
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.673
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 357 -99 1.276
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 357 -99 1.277
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 357 -99 1.276
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 357 -99 1.277
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 120 -51 1.421
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.406
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 120 -51 1.421
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.406
NaOH sodium hydroxide 3 Π 300 211 -89 1.420
C2H5 Ethyl radical 9 A' 528 416 -113 1.271
C2H+ Ethynyl cation 3 Π 550 838 289 0.655
CH2OH Hydroxymethyl radical 9 A 234 366 132 0.640
CH2OH Hydroxymethyl radical 8 A 482 747 265 0.645
C6H8 1,3,5-Hexatriene, (Z)- 19 A2 264 126 -138 2.100
C6H8 1,3,5-Hexatriene, (Z)- 24 B1 358 88 -270 4.056
C6H8 1,3,5-Hexatriene, (Z)- 11 A1 1136 856 -280 1.326
C3H3 Propargyl radical 7 B1 490 404 -86 1.214
CH3 Methyl radical 2 A2" 606 307 -299 1.973
CH3 Methyl radical 2 A2" 606 307 -299 1.973
CH3 Methyl radical 2 A2" 606 307 -299 1.973
CH3 Methyl radical 2 A2" 606 307 -299 1.973
C2Cl2+ dichloroacetylene cation 5 Πu 233 184 -49 1.267
CuCl Copper monochloride 1 Σ 418 344 -73 1.213
MgF2 Magnesium fluoride 3 Πu 165 136 -29 1.216
FOOF Perfluoroperoxide 2 A 630 1033 403 0.610
FOOF Perfluoroperoxide 5 B 614 1025 411 0.599
PCl5 Phosphorus pentachloride 2 A1' 370 272 -98 1.361
N2O4 Dinitrogen tetroxide 4 Au 82 59 -23 1.395
AsH3+ Arsine cation 2 A1 452 708 256 0.638
N2O4 Dinitrogen tetroxide 3 Ag 265 416 151 0.637
N2O3 Dinitrogen trioxide 6 A' 241 405 164 0.595
N2O3 Dinitrogen trioxide 7 A' 205 337 132 0.609
N2O3 Dinitrogen trioxide 8 A" 414 620 206 0.668
ZnCN Zinc monocyanide 3 Π 212 162 -50 1.308
N2O3 Dinitrogen trioxide 9 A" 63 104 41 0.607
NS Mononitrogen monosulfide 1 Σ 1219 807 -412 1.511
SiN Silicon nitride 1 Σ 1151 826 -326 1.394
C3 carbon trimer 3 Πu 63 138 74 0.460
MgOH magnesium hydroxide 3 Π 188 125 -63 1.503
CaOH Calcium monohydroxide 2 Σ 353 583 230 0.606
CaOH Calcium monohydroxide 3 Π 609 380 -229 1.601
PS phosphorus sulfide 1 Σ 739 494 -245 1.496
CP Carbon monophosphide 1 Σ 1240 912 -328 1.359
S3- Sulfur trimer anion 3 B2 594 468 -126 1.270
CuH Copper monohydride 1 Σ 1941 1609 -332 1.207
CuH Copper monohydride 1 Σ 1941 1609 -332 1.207
CuH Copper monohydride 1 Σ 1941 1609 -332 1.207
CuH Copper monohydride 1 Σ 1941 1609 -332 1.207
H3O+ hydronium 2 A1 954 705 -250 1.354
SiH- silicon monohydride anion 1 Σ 2175 1746 -429 1.245
SiH- silicon monohydride anion 1 Σ 2175 1747 -428 1.245
SiH- silicon monohydride anion 1 Σ 2175 1746 -429 1.245
SiH- silicon monohydride anion 1 Σ 2175 1747 -428 1.245
SF5Cl sulfur chloropentafluoride 5 B1 625 478 -147 1.308
SF5Cl sulfur chloropentafluoride 7 B2 505 332 -173 1.522
SF5Cl sulfur chloropentafluoride 11 E 397 260 -137 1.526
HOClO Chlorous acid 3 A 978 781 -197 1.253
ClOO chloroperoxy radical 3 A' 201 409 208 0.492
NBr nitrogen monobromide 1 Σ 692 536 -156 1.290
ZnH2 Zinc hydride 3 Πu 633 484 -148 1.306
AlO Aluminum monoxide 1 Σ 979 731 -249 1.341
GeH2 germylene 2 A1 916 1934 1018 0.474
F3- trifluoride anion 2 Σu 550 -268 -818 -2.052
H2POH Phosphinous acid 9 A" 375 268 -108 1.402
BrO Bromine monoxide 1 Σ 726 576 -150 1.261
ClOO chloroperoxy radical 1 A' 1443 1075 -368 1.342
ClOO chloroperoxy radical 2 A' 414 645 231 0.642
PN+ phosphorus nitride cation 1 Σ 1200 684 -516 1.755
Cl3- trichloride anion 2 Σu 327 43 -284 7.578
ONONO Nitrosyl nitrite 9 B2 380 713 333 0.533
GeH2 germylene 1 A1 1856 927 -929 2.002
Mg2 Magnesium diatomic 1 Σg 51 337 286 0.152
Mg2 Magnesium diatomic 1 Σg 51 337 286 0.152
Mg2 Magnesium diatomic 1 Σg 51 337 286 0.152
Mg2 Magnesium diatomic 1 Σg 51 337 286 0.152
ClS2 Sulfur chloride 1 A' 662 542 -120 1.222
ZnCH3 Zinc monomethyl 6 E 315 585 270 0.539
NNS Nitrogen sulfide 2 Σ 752 529 -223 1.422