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 QCISD/aug-cc-pVTZ
Calculated values were scaled by 0.9624.

Species Name mode int rot Symmetry Experiment Theory difference ratio
HCN+ hydrogen cyanide cation 3 Π 760 1219 459 0.624
CHONH2 formamide 12 torsion A" 289 -62 -351 -4.626
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 189 -2771 15.633
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 245 -2715 12.066
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 652 -794 2.216
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 744 -700 1.941
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1456 730 0.499
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1461 831 0.431
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3004 2753 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3015 2813 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 107 -2903 28.041
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 746 -2264 4.033
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 960 -299 1.312
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3059 2296 0.249
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3083 2960 0.040
CHSNH2 thioformamide 12 A" 393 287 -106 1.372
C3H6O Oxetane 18 B1 90 -53 -143 -1.685
C3O2 Carbon suboxide 7 Πu 61 -87 -148 -0.702
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 674 -2405 4.567
H2CS- thioformaldehyde anion 4 B1 450 240 -210 1.874
CH3 Methyl radical 2 torsion A2" 606 474 -132 1.278
CH2OH Hydroxymethyl radical 9 torsion A 234 405 171 0.578
HCCN cyanomethylene 5 Π 129 -391 -520 -0.330
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
CH2Cl chloromethyl radical 4 B1 402 -128 -530 -3.138
BF3+ boron trifluoride cation 5 B2 1791 458 -1333 3.908
BCl3+ Boron Trichloride cation 3 E' 1104 710 -394 1.554
C3O Tricarbon monoxide 5 Π 109 79 -30 1.379
SiC2 Silicon dicarbide 3 B2 196 117 -79 1.677
C3 carbon trimer 3 Πu 63 -85 -149 -0.744
SiP Silicon monophosphide 1 Σ 611 1326 715 0.461
SiH2D2 silane-d2 6 B1 2183 1573 -610 1.388
SiH2D2 silane-d2 8 B2 1601 2176 575 0.736
NH4 Ammonium radical 1 A1 2552 2973 421 0.858
GeF Germanium monofluoride 1 Σ 809 648 -162 1.250
Cl3- trichloride anion 2 Σu 327 196 -131 1.671
OPCl Phosphorus oxychloride 2 A' 308 488 180 0.631
OPCl Phosphorus oxychloride 3 A' 492 300 -192 1.640
F3- trifluoride anion 2 Σu 550 205 -345 2.683
H2POH Phosphinous acid 9 A" 375 256 -119 1.466
Mg2 Magnesium diatomic 1 Σg 48 25 -23 1.930
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.362
H2CNCN cyanamide, methylene 3 A' 2208 2991 783 0.738
H2CNCN cyanamide, methylene 4 A' 1621 2221 600 0.730
SNO Nitrogen oxide sulfide 3 A' 792 491 -301 1.614
ONNO NO dimer 2 A1 239 391 151 0.612
ONNO NO dimer 3 A1 135 322 187 0.418
ONNO NO dimer 4 torsion A2 117 207 90 0.565
ONNO NO dimer 6 B2 429 730 301 0.588