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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/6-311+G(3df,2p)
Calculated values were scaled by 1.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 293 93 0.682
CH3CH2CH2CH3 Butane 5 Ag 1442 433 -1009 3.332
CH3CH2CH2CH3 Butane 8 Ag 1151 863 -288 1.333
CH3CH2CH2CH3 Butane 36 Bu 271 3132 2861 0.087
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1067 -324 1.304
CH2FCH2CH3 1-Fluoropropane 22 A" 890 1298 408 0.686
C3O2 Carbon suboxide 7 Πu 61 -52 -113 -1.169
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 704 -2375 4.373
H2CS- thioformaldehyde anion 4 B1 450 303 -147 1.486
LiOH lithium hydroxide 1 Σ 3688 4099 411 0.900
LiOH lithium hydroxide 3 Π 257 428 172 0.599
CH2Cl chloromethyl radical 4 B1 402 146 -256 2.749
NF3 Nitrogen trifluoride 1 A1 1032 694 -338 1.487
NF3 Nitrogen trifluoride 2 A1 647 1105 458 0.585
NF3 Nitrogen trifluoride 3 E 907 529 -378 1.714
NF3 Nitrogen trifluoride 4 E 492 1018 526 0.483
CaBr2 Calcium dibromide 3 Πu 72 42 -30 1.718
BCl3+ Boron Trichloride cation 3 E' 1104 815 -289 1.355
AsSe Arsenic monoselenide 1 Σ 280 419 139 0.668
SiC2 Silicon dicarbide 3 B2 196 155 -41 1.264
S3 Sulfur trimer 2 A1 281 624 343 0.450
SiH2D2 silane-d2 6 B1 2183 1637 -546 1.333
SiH2D2 silane-d2 8 B2 1601 2265 664 0.707
Br3- tribromide anion 2 Σu 214 158 -56 1.352
NH4 Ammonium radical 1 A1 2552 3143 591 0.812
GeF Germanium monofluoride 1 Σ 809 673 -137 1.203
OPCl Phosphorus oxychloride 2 A' 308 518 210 0.594
OPCl Phosphorus oxychloride 3 A' 492 319 -173 1.541
H2NN Isodiazene 5 B2 2805 3240 435 0.866
CHFCl Chlorofluoromethyl radical 6 A 540 421 -119 1.282
H2CNCN cyanamide, methylene 3 A' 2208 3126 918 0.706
H2CNCN cyanamide, methylene 4 A' 1621 2339 718 0.693
SNO Nitrogen oxide sulfide 3 A' 792 513 -279 1.544
ONNO NO dimer 2 A1 239 374 135 0.640
ONNO NO dimer 3 A1 135 342 208 0.393
ONNO NO dimer 4 torsion A2 117 220 103 0.532
ONNO NO dimer 6 B2 429 765 336 0.561