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/cc-pVTZ
Calculated values were scaled by 0.9555.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 295 95 0.677
HCN+ hydrogen cyanide cation 3 Π 760 1190 430 0.638
CHONH2 formamide 12 torsion A" 289 -105 -394 -2.752
CH3CH2CH2CH3 Butane 5 Ag 1442 408 -1034 3.531
CH3CH2CH2CH3 Butane 8 Ag 1151 819 -332 1.405
CH3CH2CH2CH3 Butane 36 Bu 271 2981 2710 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 188 -2772 15.741
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 243 -2717 12.193
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 646 -800 2.239
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 741 -703 1.949
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1437 711 0.505
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1444 814 0.436
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2987 2736 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2996 2794 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 108 -2902 27.991
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 738 -2272 4.076
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 949 -310 1.326
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3040 2277 0.251
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3063 2940 0.040
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.744
CH2ClCHO chloroacetaldehyde 15 torsion A 27 59 32 0.459
CH2ClCHO chloroacetaldehyde 15 A" 59 156 97 0.379
CHSNH2 thioformamide 12 A" 393 284 -109 1.384
C3F6 hexafluoropropene 21 A" 60 39 -21 1.538
NH2CN cyanamide 5 torsion A' 408 647 239 0.631
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1014 -377 1.372
C3H6O Oxetane 18 B1 90 23 -67 3.867
C3O2 Carbon suboxide 7 Πu 61 -44 -105 -1.400
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 676 -2403 4.556
P(CH3)3 trimethylphosphine 22 E 259 196 -63 1.319
H2CS- thioformaldehyde anion 4 B1 450 166 -284 2.713
NaOH sodium hydroxide 3 torsion Π 300 217 -83 1.381
CH3 Methyl radical 2 torsion A2" 606 471 -136 1.288
CH2OH Hydroxymethyl radical 9 torsion A 234 408 174 0.573
HCCN cyanomethylene 5 Π 129 -385 -514 -0.335
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
C4H6 Methylenecyclopropane 17 B1 360 280 -80 1.284
CH2Cl chloromethyl radical 4 B1 402 61 -341 6.610
BF3+ boron trifluoride cation 5 B2 1791 437 -1354 4.101
CaBr2 Calcium dibromide 3 Πu 72 36 -36 2.001
BCl3+ Boron Trichloride cation 3 E' 1104 700 -404 1.577
N2O3 Dinitrogen trioxide 9 torsion A" 63 131 68 0.482
SiC2 Silicon dicarbide 3 B2 196 121 -75 1.623
C3 carbon trimer 3 Πu 63 14 -50 4.642
SiP Silicon monophosphide 1 Σ 611 1247 636 0.490
SiH2D2 silane-d2 6 B1 2183 1564 -619 1.396
SiH2D2 silane-d2 8 B2 1601 2164 563 0.740
B4H10 Tetraborane(10) 11 A1 785 547 -238 1.435
B4H10 Tetraborane(10) 12 A1 559 218 -341 2.563
B4H10 Tetraborane(10) 19 A2 662 397 -265 1.666
B4H10 Tetraborane(10) 36 B2 236 342 106 0.691
Cl3- trichloride anion 2 Σu 327 215 -112 1.523
OPCl Phosphorus oxychloride 2 A' 308 489 181 0.630
OPCl Phosphorus oxychloride 3 A' 492 301 -191 1.637
F3- trifluoride anion 2 Σu 550 363 -187 1.515
H2POH Phosphinous acid 9 A" 375 260 -115 1.442
Mg2 Magnesium diatomic 1 Σg 48 22 -26 2.147
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.368
H2CNCN cyanamide, methylene 3 A' 2208 2974 766 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2210 589 0.733
SNO Nitrogen oxide sulfide 3 A' 792 486 -306 1.629
ONNO NO dimer 2 A1 239 381 142 0.628
ONNO NO dimer 3 A1 135 323 188 0.417
ONNO NO dimer 4 torsion A2 117 213 96 0.549
ONNO NO dimer 6 B2 429 721 292 0.595