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(T)/aug-cc-pVTZ
Calculated values were scaled by 0.9699.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C2H4+ Ethylene cation 4 torsion Au 84 -367 -451 -0.229
CHONH2 formamide 12 torsion A" 289 -88 -377 -3.282
CHSNH2 thioformamide 12 A" 393 265 -128 1.482
CH2CCH2 allene 1 A1 3015 1046 -1969 2.883
CH2CCH2 allene 8 E 3086 1436 -1650 2.149
C3O2 Carbon suboxide 7 Πu 61 -84 -145 -0.729
HCNO fulminic acid 5 torsion Π 224 -42 -266 -5.389
H2CS- thioformaldehyde anion 4 B1 450 242 -208 1.863
CFCl2 dichlorofluoromethyl radical 2 A' 747 602 -145 1.241
CH3 Methyl radical 2 torsion A2" 606 482 -125 1.259
CH2OH Hydroxymethyl radical 9 torsion A 234 411 177 0.569
HCCN cyanomethylene 5 Π 129 -384 -513 -0.336
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.647
BF3+ boron trifluoride cation 5 B2 1791 657 -1134 2.725
NF3 Nitrogen trifluoride 1 A1 1032 632 -400 1.632
NF3 Nitrogen trifluoride 2 A1 647 1009 362 0.641
NF3 Nitrogen trifluoride 3 E 907 483 -424 1.878
NF3 Nitrogen trifluoride 4 E 492 897 405 0.548
NO2 Nitrogen dioxide 1 A1 1318 2543 1225 0.518
NO2 Nitrogen dioxide 3 B2 1618 2827 1209 0.572
BCl3+ Boron Trichloride cation 3 E' 1104 607 -497 1.819
SiC2 Silicon dicarbide 3 B2 196 130 -66 1.508
C3 carbon trimer 3 Πu 63 -45 -108 -1.424
S3 Sulfur trimer 2 A1 281 560 279 0.502
SiHF3 trifluorosilane 2 A1 858 402 -456 2.136
SiH3Cl chlorosilane 5 E 954 2210 1256 0.432
SiH2D2 silane-d2 6 B1 2183 1581 -602 1.381
SiH2D2 silane-d2 8 B2 1601 2186 585 0.732
GeF Germanium monofluoride 1 Σ 809 649 -160 1.247
Cl3- trichloride anion 2 Σu 327 252 -75 1.300
OPCl Phosphorus oxychloride 2 A' 308 484 176 0.636
OPCl Phosphorus oxychloride 3 A' 492 294 -198 1.672
H2OH2O water dimer 8 A' 103 150 47 0.685
H2OH2O water dimer 12 A" 88 128 40 0.688
H2POH Phosphinous acid 9 A" 375 253 -122 1.482
Mg2 Magnesium diatomic 1 Σg 48 37 -11 1.297
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.367
H2CNCN cyanamide, methylene 3 A' 2208 2993 785 0.738
H2CNCN cyanamide, methylene 4 A' 1621 2172 551 0.746
HCNH+ N-protonated HCN 2 Σ 3188 -7901 -11088 -0.403
HCNH+ N-protonated HCN 3 Σ 2156 -23634 -25790 -0.091
HCNH+ N-protonated HCN 5 Π 646 -18826 -19472 -0.034
SNO Nitrogen oxide sulfide 1 A' 1527 492 -1035 3.104
ONNO NO dimer 3 A1 135 235 100 0.573
ONNO NO dimer 4 torsion A2 117 207 90 0.567
BrOO Bromine dioxide 1 A' 1487 1176 -311 1.264