return to home page

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
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.648
CH3OH Methyl alcohol 12 A" 200 287 87 0.697
CH3COCH3 Acetone 12 A2 77 39 -38 1.970
CH3CONH2 Acetamide 20 A 259 163 -96 1.590
CHONH2 formamide 12 A" 289 144 -145 2.009
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 3.982
CH3COOCH3 methyl acetate 27 A" 110 83 -27 1.330
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.674
C5H12 Pentane 23 A2 131 102 -29 1.283
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 3 A' 2600 3481 881 0.747
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
C3H6O Oxetane 12 A2 986 813 -173 1.212
HCNO fulminic acid 5 Π 224 545 321 0.411
C6H10 1,5-Hexadiene 29 Bg 264 174 -90 1.514
C6H10 1,5-Hexadiene 14 Ag 351 256 -95 1.372
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)- 22 A' 144 215 71 0.670
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 363 -93 1.255
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 128 -43 1.337
C2H Ethynyl radical 3 Π 372 552 181 0.673
C2H5 Ethyl radical 9 A' 528 424 -104 1.247
CH3 Methyl radical 2 A2" 606 366 -241 1.659
CH2OH Hydroxymethyl radical 8 A 482 705 223 0.684
CH2OH Hydroxymethyl radical 9 A 234 365 131 0.642
SiN Silicon nitride 1 Σ 1151 880 -271 1.308
CP Carbon monophosphide 1 Σ 1240 928 -311 1.335
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
PCl5 Phosphorus pentachloride 2 A1' 370 273 -97 1.356
NS Mononitrogen monosulfide 1 Σ 1219 855 -364 1.426
MgOH magnesium hydroxide 3 Π 188 147 -41 1.280
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