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-pVDZ
Calculated values were scaled by 0.9531.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 332 132 0.603
C2H6O2S Dimethyl sulfone 20 B1 262 191 -71 1.371
C2H4+ Ethylene cation 4 torsion Au 84 -270 -354 -0.312
HCN+ hydrogen cyanide cation 3 Π 760 2061 1301 0.369
CHONH2 formamide 12 torsion A" 289 -274 -563 -1.053
CH3SCH3+ dimethyl sulfide cation 15 B1 172 129 -43 1.337
C10H8 naphthalene 27 B2g 770 540 -230 1.426
C6H4Cl2 1,4-dichlorobenzene 30 B3u 122 97 -25 1.264
CH3CH2CH2CH3 Butane 5 Ag 1442 404 -1038 3.572
CH3CH2CH2CH3 Butane 8 Ag 1151 812 -339 1.418
CH3CH2CH2CH3 Butane 36 Bu 271 2975 2704 0.091
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 187 -2773 15.830
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 239 -2721 12.398
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 625 -821 2.314
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 724 -720 1.995
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1405 679 0.517
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1413 783 0.446
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2962 2711 0.085
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 2970 2768 0.068
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 110 -2900 27.360
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 726 -2284 4.147
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 929 -330 1.355
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3023 2260 0.252
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3045 2922 0.040
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.747
CH2ClCHO chloroacetaldehyde 15 torsion A 27 64 37 0.423
CH2ClCHO chloroacetaldehyde 15 A" 59 156 97 0.378
CHSNH2 thioformamide 12 A" 393 111 -282 3.552
C3F6 hexafluoropropene 21 A" 60 34 -26 1.784
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1008 -383 1.381
F2CCCF2 tetrafluoroallene 5 B2 2052 693 -1359 2.963
F2CCCF2 tetrafluoroallene 6 B2 1030 552 -478 1.867
F2CCCF2 tetrafluoroallene 7 B2 581 371 -210 1.564
CH2CCH2 allene 1 A1 3015 1025 -1990 2.941
CH2CCH2 allene 8 E 3086 1408 -1678 2.193
C3H6O Oxetane 18 B1 90 -35 -125 -2.572
HCNO fulminic acid 5 torsion Π 224 -340 -564 -0.658
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 648 -2431 4.755
P(CH3)3 trimethylphosphine 22 E 259 192 -67 1.351
C6H6 Benzvalene 10 A1 996 722 -274 1.380
H2CS- thioformaldehyde anion 4 B1 450 -214 -664 -2.106
CaO Calcium monoxide 1 Σ 723 2644 1922 0.273
SiF2+ Silicon difluoride cation 2 A1 350 261 -89 1.341
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 208 64 0.691
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 325 -131 1.401
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 119 -52 1.441
C2H Ethynyl radical 3 torsion Π 372 244 -128 1.525
CH3 Methyl radical 2 torsion A2" 606 383 -223 1.582
CH2OH Hydroxymethyl radical 9 torsion A 234 436 202 0.537
HCCN cyanomethylene 5 Π 129 -431 -560 -0.299
CHCl2 dichloromethyl radical 4 A' 190 288 98 0.660
CH2Cl chloromethyl radical 4 B1 402 -237 -639 -1.699
HClO4 perchloric acid 12 A" 191 137 -54 1.396
BF3+ boron trifluoride cation 5 B2 1791 878 -913 2.040
CaBr2 Calcium dibromide 3 Πu 72 37 -35 1.964
OClO- Chlorine dioxide anion 1 A1 790 627 -163 1.260
OClO- Chlorine dioxide anion 2 A1 418 288 -130 1.452
OClO Chlorine dioxide 1 A1 946 745 -201 1.269
OClO Chlorine dioxide 3 B2 1110 877 -233 1.266
BCl3+ Boron Trichloride cation 3 E' 1104 637 -466 1.732
Li2O dilithium oxide 3 Πu 112 87 -24 1.279
FO Oxygen monofluoride 1 Σ 1033 801 -232 1.289
SiC2 Silicon dicarbide 3 B2 196 -135 -331 -1.456
C3 carbon trimer 3 Πu 63 93 30 0.680
TiO Titanium monoxide 1 Σ 1000 2212 1212 0.452
C4 Carbon tetramer 5 Πu 160 115 -45 1.396
S3 Sulfur trimer 2 A1 281 525 244 0.535
KrF2 Krypton difluoride 1 Σg 449 229 -220 1.958
SiH2D2 silane-d2 6 B1 2183 1552 -631 1.407
SiH2D2 silane-d2 8 B2 1601 2147 546 0.746
HOClO Chlorous acid 4 A 592 416 -175 1.422
BrO+ Bromine monoxide cation 1 Σ 840 637 -203 1.320
B4H10 Tetraborane(10) 10 A1 827 643 -184 1.287
B4H10 Tetraborane(10) 11 A1 785 535 -250 1.467
B4H10 Tetraborane(10) 12 A1 559 212 -347 2.634
B4H10 Tetraborane(10) 19 A2 662 390 -272 1.699
BH3PH3 borane phosphine 12 E 447 354 -93 1.263
B5H9 pentaborane9 13 B1 240 575 335 0.417
B5H9 pentaborane9 16 B2 1036 754 -282 1.373
B5H9 pentaborane9 18 B2 600 447 -153 1.342
B5H9 pentaborane9 22 E 1409 1026 -383 1.373
OPCl Phosphorus oxychloride 2 A' 308 464 156 0.664
OPCl Phosphorus oxychloride 3 A' 492 282 -210 1.744
H2OH2O water dimer 11 A" 108 168 60 0.643
H2POH Phosphinous acid 9 A" 375 231 -144 1.626
Mg2 Magnesium diatomic 1 Σg 48 16 -32 2.951
CHFCl Chlorofluoromethyl radical 6 A 540 385 -155 1.404
H2CNCN cyanamide, methylene 3 A' 2208 2949 741 0.749
H2CNCN cyanamide, methylene 4 A' 1621 2123 502 0.764
C2H3NO Nitrosoethylene 11 A' 490 321 -169 1.529
SNO Nitrogen oxide sulfide 1 A' 1527 479 -1048 3.188
ONNO NO dimer 4 torsion A2 117 182 65 0.643