return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Bad vibrational frequency predictions

19 02 11 15 45

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 CCSD=FULL/cc-pVQZ
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 298 98 0.670
H2CS- thioformaldehyde anion 4 B1 450 275 -175 1.634
LiOH lithium hydroxide 3 Π 257 387 130 0.663
HOCO Hydrocarboxyl radical 1 A' 3316 3731 415 0.889
CH2OH Hydroxymethyl radical 9 torsion A 234 420 186 0.557
CH2Cl chloromethyl radical 4 B1 402 176 -226 2.278
NF3 Nitrogen trifluoride 1 A1 1032 693 -339 1.489
NF3 Nitrogen trifluoride 2 A1 647 1106 459 0.585
NF3 Nitrogen trifluoride 3 E 907 529 -378 1.716
NF3 Nitrogen trifluoride 4 E 492 1018 526 0.483
BCl3+ Boron Trichloride cation 3 E' 1104 816 -288 1.354
Al2H6 dialane 17 B3u 1405 1826 421 0.769
AsSe Arsenic monoselenide 1 Σ 280 426 146 0.657
SiC2 Silicon dicarbide 3 B2 196 150 -46 1.309
S3 Sulfur trimer 2 A1 281 632 351 0.445
SiH2D2 silane-d2 6 B1 2183 1682 -501 1.298
SiH2D2 silane-d2 8 B2 1601 2326 725 0.688
NH4 Ammonium radical 1 A1 2552 3020 468 0.845
AlCN Aluminum monocyanide 3 Π 132 211 79 0.626
OPCl Phosphorus oxychloride 2 A' 308 521 213 0.591
OPCl Phosphorus oxychloride 3 A' 492 322 -170 1.529
H2OH2O water dimer 12 A" 88 132 44 0.667
Na2 Sodium diatomic 1 Σg 158 247 90 0.637
H2POH Phosphinous acid 9 A" 375 276 -100 1.362
H2NN Isodiazene 5 B2 2805 3227 422 0.869
Mg2 Magnesium diatomic 1 Σg 48 34 -13 1.389
CHFCl Chlorofluoromethyl radical 6 A 540 419 -121 1.290
SNO Nitrogen oxide sulfide 3 A' 792 514 -278 1.541
ONNO NO dimer 2 A1 239 392 153 0.610
ONNO NO dimer 3 A1 135 342 208 0.393
ONNO NO dimer 4 torsion A2 117 222 105 0.526
ONNO NO dimer 6 B2 429 776 347 0.553
AlNC Aluminum isocyanide 3 Π 100 149 49 0.670