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/cc-pVQZ
Calculated values were scaled by 0.9505.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CHONH2 formamide 12 torsion A" 289 71 -218 4.083
H2CS- thioformaldehyde anion 4 B1 450 235 -215 1.912
CH3 Methyl radical 2 torsion A2" 606 480 -127 1.264
CH2OH Hydroxymethyl radical 9 torsion A 234 400 166 0.585
CH2Cl chloromethyl radical 4 B1 402 126 -276 3.194
NF3 Nitrogen trifluoride 1 A1 1032 655 -377 1.575
NF3 Nitrogen trifluoride 2 A1 647 1048 401 0.617
NF3 Nitrogen trifluoride 3 E 907 499 -408 1.817
NF3 Nitrogen trifluoride 4 E 492 964 472 0.510
BCl3+ Boron Trichloride cation 3 E' 1104 761 -343 1.451
AsSe Arsenic monoselenide 1 Σ 280 405 125 0.692
SiC2 Silicon dicarbide 3 B2 196 130 -67 1.515
C3 carbon trimer 3 Πu 63 -39 -102 -1.622
S3 Sulfur trimer 2 A1 281 596 315 0.471
SiH2D2 silane-d2 6 B1 2183 1560 -623 1.399
SiH2D2 silane-d2 8 B2 1601 2159 558 0.742
Br3- tribromide anion 2 Σu 214 156 -58 1.370
OPCl Phosphorus oxychloride 2 A' 308 492 184 0.626
OPCl Phosphorus oxychloride 3 A' 492 304 -188 1.616
H2POH Phosphinous acid 9 A" 375 261 -115 1.440
Mg2 Magnesium diatomic 1 Σg 48 26 -22 1.859
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.364
SNO Nitrogen oxide sulfide 1 A' 1527 489 -1039 3.125
ONNO NO dimer 2 A1 239 370 131 0.646
ONNO NO dimer 3 A1 135 323 188 0.417
ONNO NO dimer 4 torsion A2 117 210 93 0.556
ONNO NO dimer 6 B2 429 731 302 0.587