return to home page Computational Chemistry Comparison and Benchmark DataBase Release 18 (October 2016) Standard Reference Database 101 National Institute of Standards and Technology
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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
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
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
C5H8 Cyclopentene 18 A' 254 138 -116 1.835
C2H3NO3 Oxamic acid 3 A' 2600 3481 881 0.747
C2H3NO3 Oxamic acid 21 A" 162 49 -113 3.294
HCNO fulminic acid 5 Π 224 545 321 0.411
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
C2F2 difluoroacetylene 4 Πg 270 460 190 0.587
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.670
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 128 -43 1.337
C2H Ethynyl radical 3 Π 372 552 181 0.673
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
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
SiP Silicon monophosphide 1 Σ 616 430 -186 1.432
PS phosphorus sulfide 1 Σ 739 496 -243 1.489
B2Cl4 Diboron tetrachloride 2 A1 401 1007 606 0.398
B2Cl4 Diboron tetrachloride 3 A1 176 379 203 0.465
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