return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp.

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(T)/cc-pVTZ
Calculated values were scaled by 0.9486.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 292 92 0.686
C2H4+ Ethylene cation 4 torsion Au 84 -307 -391 -0.274
HCN+ hydrogen cyanide cation 3 Π 760 2697 1937 0.282
CHONH2 formamide 12 torsion A" 289 -126 -415 -2.284
CH3CH2CH2CH3 Butane 5 Ag 1442 401 -1041 3.595
CH3CH2CH2CH3 Butane 8 Ag 1151 806 -345 1.428
CH3CH2CH2CH3 Butane 36 Bu 271 2946 2675 0.092
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 184 -2776 16.058
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 237 -2723 12.470
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 629 -817 2.300
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 720 -724 2.007
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1411 685 0.515
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1418 788 0.444
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2946 2695 0.085
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2956 2754 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 107 -2903 28.213
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 725 -2285 4.150
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 929 -330 1.355
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3000 2237 0.254
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3024 2901 0.041
CH2ClCHO chloroacetaldehyde 15 A" 59 149 90 0.396
CHSNH2 thioformamide 12 A" 393 250 -143 1.575
F2CCCF2 tetrafluoroallene 5 B2 2052 697 -1355 2.942
F2CCCF2 tetrafluoroallene 6 B2 1030 556 -474 1.853
F2CCCF2 tetrafluoroallene 7 B2 581 373 -208 1.556
CH2CCH2 allene 1 A1 3015 1024 -1991 2.944
CH2CCH2 allene 8 E 3086 1411 -1675 2.188
C3H6O Oxetane 18 B1 90 -50 -140 -1.793
C3O2 Carbon suboxide 7 Πu 61 -24 -85 -2.517
HCNO fulminic acid 5 torsion Π 224 -214 -438 -1.046
CBr4 Carbon tetrabromide 3 T2 672 260 -412 2.581
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 655 -2424 4.698
H2CS- thioformaldehyde anion 4 B1 450 152 -298 2.966
CaO Calcium monoxide 1 Σ 723 1604 882 0.450
CFCl2 dichlorofluoromethyl radical 2 A' 747 588 -159 1.270
CH3 Methyl radical 2 torsion A2" 606 471 -136 1.288
CH2OH Hydroxymethyl radical 9 torsion A 234 409 175 0.572
HCCN cyanomethylene 5 Π 129 -382 -511 -0.337
C6H6 Trimethylenecycopropane 3 A1' 1422 739 -683 1.924
CHCl2 dichloromethyl radical 4 A' 190 286 96 0.664
CH3CSCH3 Thioacetone 17 B1 153 81 -72 1.882
CH2Cl chloromethyl radical 4 B1 402 77 -325 5.240
BF3+ boron trifluoride cation 5 B2 1791 851 -939 2.103
CaBr2 Calcium dibromide 3 Πu 72 35 -37 2.060
OClO- Chlorine dioxide anion 2 A1 418 329 -89 1.272
BCl3+ Boron Trichloride cation 3 E' 1104 558 -545 1.977
SF5 Sulfur pentafluoride 7 E 818 528 -290 1.548
SiC2 Silicon dicarbide 3 B2 196 141 -55 1.388
C4 Carbon tetramer 5 Πu 160 94 -66 1.704
S3 Sulfur trimer 2 A1 281 545 264 0.516
SiH2D2 silane-d2 6 B1 2183 1549 -634 1.409
SiH2D2 silane-d2 8 B2 1601 2141 540 0.748
SF5Cl sulfur chloropentafluoride 3 A1 603 383 -220 1.575
SF5Cl sulfur chloropentafluoride 8 E 909 610 -299 1.490
B4H10 Tetraborane(10) 10 A1 827 649 -178 1.275
B4H10 Tetraborane(10) 11 A1 785 546 -239 1.438
B4H10 Tetraborane(10) 12 A1 559 215 -344 2.600
B4H10 Tetraborane(10) 19 A2 662 390 -272 1.698
Cl3- trichloride anion 2 Σu 327 257 -70 1.271
B5H9 pentaborane9 12 B1 741 577 -164 1.284
B5H9 pentaborane9 14 B2 2610 1612 -998 1.619
B5H9 pentaborane9 16 B2 1036 453 -583 2.286
B5H9 pentaborane9 19 E 2610 1854 -756 1.408
B5H9 pentaborane9 21 E 1634 1029 -605 1.587
B5H9 pentaborane9 22 E 1409 896 -513 1.573
OPCl Phosphorus oxychloride 2 A' 308 477 169 0.645
OPCl Phosphorus oxychloride 3 A' 492 290 -202 1.696
H2POH Phosphinous acid 9 A" 375 255 -120 1.473
CHFCl Chlorofluoromethyl radical 6 A 540 387 -153 1.396
H2CNCN cyanamide, methylene 3 A' 2208 2930 722 0.754
H2CNCN cyanamide, methylene 4 A' 1621 2125 504 0.763
SNO Nitrogen oxide sulfide 1 A' 1527 477 -1050 3.198
ONNO NO dimer 3 A1 135 211 76 0.639
ONNO NO dimer 4 torsion A2 117 198 81 0.591