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/aug-cc-pVTZ
Calculated values were scaled by 0.951.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CHONH2 formamide 12 torsion A" 289 98 -191 2.941
CHSNH2 thioformamide 12 A" 393 304 -89 1.292
H2CS- thioformaldehyde anion 4 B1 450 323 -127 1.395
CH3 Methyl radical 2 torsion A2" 606 462 -145 1.313
CH2OH Hydroxymethyl radical 9 torsion A 234 396 162 0.590
HCCN cyanomethylene 5 Π 129 -338 -467 -0.381
CHCl2 dichloromethyl radical 4 A' 190 291 101 0.653
CH2Cl chloromethyl radical 4 B1 402 77 -325 5.209
BF3+ boron trifluoride cation 5 B2 1791 939 -852 1.907
NF3 Nitrogen trifluoride 1 A1 1032 655 -377 1.575
NF3 Nitrogen trifluoride 2 A1 647 1044 397 0.619
NF3 Nitrogen trifluoride 3 E 907 501 -406 1.812
NF3 Nitrogen trifluoride 4 E 492 955 463 0.515
BCl3+ Boron Trichloride cation 3 E' 1104 780 -324 1.416
AsSe Arsenic monoselenide 1 Σ 280 404 124 0.693
SiC2 Silicon dicarbide 3 B2 196 144 -52 1.363
C3 carbon trimer 3 Πu 63 92 29 0.686
S3 Sulfur trimer 2 A1 281 593 312 0.474
SiHF3 trifluorosilane 6 E 306 812 506 0.377
SiH2D2 silane-d2 6 B1 2183 1559 -624 1.400
SiH2D2 silane-d2 8 B2 1601 2157 556 0.742
Br3- tribromide anion 2 Σu 214 165 -49 1.295
NH4 Ammonium radical 1 A1 2552 2973 421 0.858
Cl3- trichloride anion 2 Σu 327 197 -130 1.658
OPCl Phosphorus oxychloride 2 A' 308 492 184 0.626
OPCl Phosphorus oxychloride 3 A' 492 301 -191 1.633
F3- trifluoride anion 2 Σu 550 288 -262 1.908
H2POH Phosphinous acid 9 A" 375 263 -112 1.426
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.364
H2CNCN cyanamide, methylene 3 A' 2208 2975 767 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2239 618 0.724
SNO Nitrogen oxide sulfide 3 A' 792 488 -304 1.623
ONNO NO dimer 2 A1 239 379 140 0.631
ONNO NO dimer 3 A1 135 324 189 0.416
ONNO NO dimer 4 torsion A2 117 208 91 0.563
ONNO NO dimer 6 B2 429 733 304 0.586
AlNC Aluminum isocyanide 3 Π 100 167 67 0.599