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)=FULL/cc-pVDZ
Calculated values were scaled by 0.9632.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3OH Methyl alcohol 12 torsion A" 200 335 135 0.596
C2H6O2S Dimethyl sulfone 20 B1 262 203 -59 1.293
CHONH2 formamide 12 torsion A" 289 -273 -562 -1.057
CH3SCH3+ dimethyl sulfide cation 15 B1 172 130 -42 1.325
CH3CH2CH2CH3 Butane 5 Ag 1442 409 -1033 3.525
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.400
CH3CH2CH2CH3 Butane 36 Bu 271 3013 2742 0.090
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 189 -2771 15.623
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 242 -2718 12.225
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 634 -812 2.281
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 734 -710 1.968
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1422 696 0.510
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1430 800 0.440
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 2999 2748 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3008 2806 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 112 -2898 26.939
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 734 -2276 4.100
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 939 -320 1.340
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3061 2298 0.249
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3084 2961 0.040
CH2ClCHO chloroacetaldehyde 15 torsion A 27 66 39 0.410
CH2ClCHO chloroacetaldehyde 15 A" 59 158 99 0.373
C3F6 hexafluoropropene 21 A" 60 34 -26 1.742
CH2NN diazomethane 6 B1 406 268 -138 1.516
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1021 -370 1.362
F2CCCF2 tetrafluoroallene 5 B2 2052 703 -1349 2.921
F2CCCF2 tetrafluoroallene 6 B2 1030 559 -471 1.841
F2CCCF2 tetrafluoroallene 7 B2 581 377 -204 1.543
CH2CCH2 allene 1 A1 3015 1038 -1977 2.904
CH2CCH2 allene 8 E 3086 1425 -1661 2.166
C3H6O Oxetane 18 B1 90 -34 -123 -2.666
HCNO fulminic acid 5 torsion Π 224 -329 -553 -0.681
P(CH3)3 trimethylphosphine 22 E 259 195 -64 1.328
C6H6 Benzvalene 10 A1 996 732 -264 1.362
H2CS- thioformaldehyde anion 4 B1 450 -205 -655 -2.199
CaO Calcium monoxide 1 Σ 723 372 -350 1.941
SiF2+ Silicon difluoride cation 2 A1 350 266 -84 1.316
C2H Ethynyl radical 3 torsion Π 372 245 -127 1.517
CH3 Methyl radical 2 torsion A2" 606 391 -215 1.550
CH2OH Hydroxymethyl radical 9 torsion A 234 440 206 0.531
HCCN cyanomethylene 5 Π 129 -427 -555 -0.302
CHCl2 dichloromethyl radical 4 A' 190 292 102 0.651
CH2Cl chloromethyl radical 4 B1 402 -227 -629 -1.769
HClO4 perchloric acid 12 A" 191 142 -49 1.345
BF3+ boron trifluoride cation 5 B2 1791 535 -1256 3.349
H2O2 Hydrogen peroxide 2 A 1402 3562 2160 0.394
H2O2 Hydrogen peroxide 3 A 877 1401 524 0.626
H2O2 Hydrogen peroxide 4 torsion A 371 1382 1011 0.269
FOOF Perfluoroperoxide 4 torsion A 202 158 -44 1.278
NF3 Nitrogen trifluoride 1 A1 1032 612 -420 1.686
NF3 Nitrogen trifluoride 2 A1 647 980 333 0.661
NF3 Nitrogen trifluoride 3 E 907 468 -439 1.939
NF3 Nitrogen trifluoride 4 E 492 865 373 0.569
CaBr2 Calcium dibromide 3 Πu 72 32 -40 2.273
N2O Nitrous oxide 1 Σ 2224 2626 402 0.847
N2O Nitrous oxide 3 Π 589 407 -182 1.446
OClO- Chlorine dioxide anion 2 A1 418 296 -122 1.411
BCl3+ Boron Trichloride cation 3 E' 1104 663 -441 1.665
SF5 Sulfur pentafluoride 2 A1 633 503 -130 1.260
SF5 Sulfur pentafluoride 7 E 818 611 -206 1.337
Li2O dilithium oxide 3 Πu 112 89 -23 1.257
SiC2 Silicon dicarbide 3 B2 196 -124 -320 -1.587
C3 carbon trimer 3 Πu 63 114 50 0.558
S3 Sulfur trimer 2 A1 281 535 254 0.525
SiH3Cl chlorosilane 5 E 954 2204 1250 0.433
KrF2 Krypton difluoride 1 Σg 449 186 -263 2.412
KrF2 Krypton difluoride 3 Πu 235 184 -51 1.278
SiH2D2 silane-d2 6 B1 2183 1578 -605 1.383
SiH2D2 silane-d2 8 B2 1601 2183 582 0.733
HOClO Chlorous acid 4 A 592 417 -175 1.419
B4H10 Tetraborane(10) 10 A1 827 650 -177 1.272
B4H10 Tetraborane(10) 11 A1 785 544 -241 1.442
B4H10 Tetraborane(10) 12 A1 559 216 -343 2.587
B4H10 Tetraborane(10) 19 A2 662 398 -264 1.665
B4H10 Tetraborane(10) 36 B2 236 340 104 0.695
BH3PH3 borane phosphine 12 E 447 358 -89 1.248
B5H9 pentaborane9 12 B1 741 583 -158 1.271
B5H9 pentaborane9 14 B2 2610 1638 -972 1.593
B5H9 pentaborane9 16 B2 1036 455 -581 2.279
B5H9 pentaborane9 19 E 2610 1892 -718 1.379
B5H9 pentaborane9 21 E 1634 1039 -595 1.573
B5H9 pentaborane9 22 E 1409 908 -501 1.553
OPCl Phosphorus oxychloride 2 A' 308 471 163 0.654
OPCl Phosphorus oxychloride 3 A' 492 287 -205 1.715
H2OH2O water dimer 8 A' 103 150 47 0.687
H2OH2O water dimer 11 A" 108 168 60 0.643
H2POH Phosphinous acid 9 A" 375 233 -142 1.609
Mg2 Magnesium diatomic 1 Σg 48 18 -30 2.645
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.383
H2CNCN cyanamide, methylene 3 A' 2208 2987 779 0.739
H2CNCN cyanamide, methylene 4 A' 1621 2156 535 0.752
SNO Nitrogen oxide sulfide 3 A' 792 490 -302 1.618
ONNO NO dimer 4 torsion A2 117 168 51 0.695