return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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/aug-cc-pVTZ
Calculated values were scaled by 0.9558.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CHONH2 formamide 12 torsion A" 289 -63 -351 -4.611
CHSNH2 thioformamide 12 A" 393 288 -105 1.365
C3O2 Carbon suboxide 7 Πu 61 -87 -148 -0.699
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 671 -2408 4.591
H2CS- thioformaldehyde anion 4 B1 450 250 -200 1.799
CH3 Methyl radical 2 torsion A2" 606 473 -133 1.282
CH2OH Hydroxymethyl radical 9 torsion A 234 401 167 0.584
HCCN cyanomethylene 5 Π 129 -386 -514 -0.334
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
CH2Cl chloromethyl radical 4 B1 402 -105 -507 -3.818
BF3+ boron trifluoride cation 5 B2 1791 926 -865 1.934
NF3 Nitrogen trifluoride 1 A1 1032 653 -379 1.582
NF3 Nitrogen trifluoride 2 A1 647 1041 394 0.621
NF3 Nitrogen trifluoride 3 E 907 497 -410 1.824
NF3 Nitrogen trifluoride 4 E 492 952 460 0.517
BCl3+ Boron Trichloride cation 3 E' 1104 755 -349 1.462
C3O Tricarbon monoxide 5 Π 109 82 -27 1.337
SiC2 Silicon dicarbide 3 B2 196 84 -112 2.339
C3 carbon trimer 3 Πu 63 -66 -130 -0.958
S3 Sulfur trimer 2 A1 281 587 306 0.479
SiH2D2 silane-d2 6 B1 2183 1563 -620 1.397
SiH2D2 silane-d2 8 B2 1601 2162 561 0.740
Br3- tribromide anion 2 Σu 214 163 -51 1.312
NH4 Ammonium radical 1 A1 2552 2954 402 0.864
Cl3- trichloride anion 2 Σu 327 200 -127 1.639
OPCl Phosphorus oxychloride 2 A' 308 488 180 0.631
OPCl Phosphorus oxychloride 3 A' 492 300 -192 1.638
F3- trifluoride anion 2 Σu 550 286 -264 1.926
H2POH Phosphinous acid 9 A" 375 254 -121 1.476
Mg2 Magnesium diatomic 1 Σg 48 24 -23 1.962
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.367
H2CNCN cyanamide, methylene 3 A' 2208 2974 766 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2221 600 0.730
SNO Nitrogen oxide sulfide 1 A' 1527 491 -1037 3.114
ONNO NO dimer 2 A1 239 378 139 0.633
ONNO NO dimer 3 A1 135 320 186 0.420
ONNO NO dimer 4 torsion A2 117 207 90 0.566
ONNO NO dimer 6 B2 429 728 299 0.589