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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-pV(T+d)Z
Calculated values were scaled by 0.9103.

Species Name mode Symmetry Experiment Theory difference ratio
CH3CONH2 Acetamide 20 A 259 163 -96 1.590
CH3OH Methyl alcohol 12 A" 200 287 87 0.697
CH3COCH3 Acetone 12 A2 77 39 -38 1.970
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
CHONH2 formamide 12 A" 289 144 -145 2.009
CH3NO2 Methane, nitro- 11 A" 1583 3015 1432 0.525
CH3NO2 Methane, nitro- 8 A' 657 954 297 0.689
CH3COCH2CH3 2-Butanone 33 A" 87 22 -65 3.982
CH3COOCH3 methyl acetate 27 A" 110 83 -27 1.330
C5H12 Pentane 23 A2 131 102 -29 1.283
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.674
C4H8O Furan, tetrahydro- 17 A 286 235 -51 1.215
CH3NHCH3 Dimethylamine 24 A" 257 209 -48 1.231
C5H8 Cyclopentene 18 A' 254 138 -116 1.835
C2H3NO3 Oxamic acid 15 A' 328 268 -60 1.225
C2H3NO3 Oxamic acid 17 A" 815 640 -175 1.273
C2H3NO3 Oxamic acid 18 A" 745 586 -159 1.271
C2H3NO3 Oxamic acid 21 A" 162 49 -113 3.294
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C3H6O Oxetane 12 A2 986 813 -173 1.212
HCNO fulminic acid 5 Π 224 545 321 0.411
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.372
C6H10 1,5-Hexadiene 29 Bg 264 174 -90 1.514
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
CH3SSCH3 Disulfide, dimethyl 13 A 117 97 -20 1.212
C2F2 difluoroacetylene 4 Πg 270 460 190 0.587
C4N2 2-Butynedinitrile 3 Σg 692 576 -116 1.202
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 128 -43 1.337
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 363 -93 1.255
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.670
C2H5 Ethyl radical 9 A' 528 424 -104 1.247
CH3 Methyl radical 2 A2" 606 366 -241 1.659
C2H Ethynyl radical 3 Π 372 552 181 0.673
CH2OH Hydroxymethyl radical 8 A 482 705 223 0.684
CH2OH Hydroxymethyl radical 9 A 234 365 131 0.642
PCl5 Phosphorus pentachloride 2 A1' 370 273 -97 1.356
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 0.654
N2O3 Dinitrogen trioxide 9 A" 63 111 48 0.566
NS Mononitrogen monosulfide 1 Σ 1219 855 -364 1.426
SiN Silicon nitride 1 Σ 1151 880 -271 1.308
MgOH magnesium hydroxide 3 Π 188 147 -41 1.280
CP Carbon monophosphide 1 Σ 1240 928 -311 1.335
H3O+ hydronium 2 A1 954 757 -197 1.260
AlO Aluminum monoxide 1 Σ 979 728 -251 1.345
ClOO chloroperoxy radical 1 A' 1443 1094 -349 1.319
ClOO chloroperoxy radical 2 A' 414 710 296 0.583
ClOO chloroperoxy radical 3 A' 201 438 236 0.460
H2POH Phosphinous acid 9 A" 375 263 -112 1.428
NNS Nitrogen sulfide 2 Σ 752 560 -192 1.343