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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/cc-pVTZ
Calculated values were scaled by 0.9101.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 163 -96 1.591
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
CH3COCH3 Acetone 12 A2 77 39 -38 1.971
CH3OH Methyl alcohol 12 A" 200 287 87 0.697
CH3OH Methyl alcohol 12 A" 200 286 86 0.699
CH3OH Methyl alcohol 12 A" 200 287 87 0.697
CH3OH Methyl alcohol 12 A" 200 286 86 0.699
C2H6O2S Dimethyl sulfone 20 B1 262 215 -47 1.219
CHONH2 formamide 12 A" 289 144 -145 2.009
CBr2F2 Methane, dibromodifluoro- 3 A1 140 339 199 0.413
C3F8 perfluoropropane 13 A2 276 226 -50 1.222
CH3NO2 Methane, nitro- 8 A' 657 954 297 0.689
CH3NO2 Methane, nitro- 11 A" 1583 3015 1432 0.525
CH3COCH2CH3 2-Butanone 33 A" 87 22 -65 3.983
CH3COOCH3 methyl acetate 27 A" 110 83 -27 1.331
C6H4O2 parabenzoquinone 30 B3u 109 89 -19 1.218
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.675
C5H12 Pentane 23 A2 131 102 -29 1.283
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.216
CH3NHCH3 Dimethylamine 24 A" 257 209 -48 1.232
C5H8 Cyclopentene 18 A' 254 138 -116 1.836
C2H2N4 sym-tetrazine 18 B3u 254 372 118 0.683
NH2CN cyanamide 5 A' 408 621 213 0.657
C4H6O2 2,3-Butanedione 21 Bg 240 130 -110 1.849
C2H3NO3 Oxamic acid 17 A" 815 640 -175 1.274
C2H3NO3 Oxamic acid 18 A" 745 586 -159 1.272
C2H3NO3 Oxamic acid 21 A" 162 49 -113 3.295
C6H4 Benzyne 24 B2 472 294 -178 1.606
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C2H3NO3 Oxamic acid 15 A' 328 268 -60 1.225
C3H6O Oxetane 12 A2 986 813 -173 1.213
HCNO fulminic acid 5 Π 224 545 320 0.412
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.372
C6H10 1,5-Hexadiene 29 Bg 264 174 -90 1.515
CH3SSCH3 Disulfide, dimethyl 13 A 117 94 -23 1.243
COBr2 Carbonic dibromide 6 B2 512 359 -153 1.425
COBr2 Carbonic dibromide 4 B1 757 527 -230 1.437
CH2D2 methane-d2 6 B1 3013 2188 -825 1.377
CH2D2 methane-d2 8 B2 2234 2954 720 0.756
C2F2 difluoroacetylene 4 Πg 270 460 190 0.588
C4N2 2-Butynedinitrile 3 Σg 692 576 -116 1.202
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.670
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.670
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 363 -93 1.255
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 363 -93 1.255
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 363 -93 1.255
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 363 -93 1.255
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 128 -43 1.337
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 127 -44 1.350
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 128 -43 1.337
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 127 -44 1.350
C2H5 Ethyl radical 9 A' 528 424 -105 1.247
CH3 Methyl radical 2 A2" 606 365 -241 1.659
CH3 Methyl radical 2 A2" 606 365 -241 1.659
CH3 Methyl radical 2 A2" 606 365 -241 1.659
CH3 Methyl radical 2 A2" 606 365 -241 1.659
C2H+ Ethynyl cation 3 Π 550 856 307 0.642
C2H Ethynyl radical 3 Π 372 552 180 0.673
CH2OH Hydroxymethyl radical 8 A 482 705 223 0.684
CH2OH Hydroxymethyl radical 9 A 234 365 131 0.642
C2Cl2+ dichloroacetylene cation 4 Πg 318 461 143 0.689
C2Cl2+ dichloroacetylene cation 5 Πu 233 192 -41 1.212
FOOF Perfluoroperoxide 2 A 630 1046 416 0.602
FOOF Perfluoroperoxide 3 A 360 517 157 0.696
FOOF Perfluoroperoxide 5 B 614 1041 427 0.590
AsH3+ Arsine cation 2 A1 452 721 269 0.627
PCl5 Phosphorus pentachloride 2 A1' 370 272 -98 1.359
SiN Silicon nitride 1 Σ 1151 854 -297 1.348
N2O3 Dinitrogen trioxide 6 A' 241 393 152 0.613
N2O3 Dinitrogen trioxide 7 A' 205 329 124 0.623
N2O3 Dinitrogen trioxide 8 A" 414 633 219 0.655
N2O3 Dinitrogen trioxide 9 A" 63 111 48 0.566
NS Mononitrogen monosulfide 1 Σ 1219 844 -375 1.444
PS phosphorus sulfide 1 Σ 739 491 -248 1.505
CP Carbon monophosphide 1 Σ 1240 924 -315 1.341
S3- Sulfur trimer anion 3 B2 594 492 -102 1.207
MgOH magnesium hydroxide 3 Π 188 147 -41 1.280
H3O+ hydronium 2 A1 954 757 -197 1.261
SF5Cl sulfur chloropentafluoride 5 B1 625 509 -116 1.228
SF5Cl sulfur chloropentafluoride 7 B2 505 344 -161 1.468
SF5Cl sulfur chloropentafluoride 11 E 397 269 -128 1.474
SO+ sulfur monoxide cation 1 Σ 1360 906 -454 1.501
ClOO chloroperoxy radical 1 A' 1443 1092 -351 1.321
ClOO chloroperoxy radical 2 A' 414 696 283 0.594
ClOO chloroperoxy radical 3 A' 201 433 231 0.465
SiH- silicon monohydride anion 1 Σ 2175 1715 -460 1.268
SiH- silicon monohydride anion 1 Σ 2175 1714 -461 1.269
SiH- silicon monohydride anion 1 Σ 2175 1715 -460 1.268
SiH- silicon monohydride anion 1 Σ 2175 1714 -461 1.269
PN+ phosphorus nitride cation 1 Σ 1200 736 -464 1.630
AlO Aluminum monoxide 1 Σ 979 724 -256 1.353
Cl3- trichloride anion 2 Σu 327 -119 -446 -2.753
F3- trifluoride anion 2 Σu 550 -456 -1006 -1.206
Mg2 Magnesium diatomic 1 Σg 51 2 -49 21.137
Mg2 Magnesium diatomic 1 Σg 51 2 -49 21.137
GeH2 germylene 1 A1 1856 924 -932 2.008
NNS Nitrogen sulfide 2 Σ 752 547 -205 1.374
H2POH Phosphinous acid 9 A" 375 261 -115 1.440
ONONO Nitrosyl nitrite 9 B2 380 702 322 0.541