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)/6-31G*
Calculated values were scaled by 0.9621.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 208 63 0.698
CH3OH Methyl alcohol 12 torsion A" 200 335 135 0.596
C2Cl6 hexachloroethane 4 A1u 61 87 26 0.700
C6H6 Benzene 8 B2g 703 515 -188 1.366
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 308 94 0.695
C2H4+ Ethylene cation 4 torsion Au 84 -276 -360 -0.305
C2H2 Acetylene 4 Πg 612 319 -293 1.919
CH3CCH propyne 9 E 633 482 -151 1.312
CH3CCH propyne 10 E 328 213 -115 1.542
CHONH2 formamide 12 torsion A" 289 -201 -490 -1.437
CH3SCH3+ dimethyl sulfide cation 15 B1 172 126 -46 1.365
C10H8 naphthalene 27 B2g 770 420 -350 1.832
C10H8 naphthalene 28 B2g 461 289 -172 1.595
C6H5CN phenyl cyanide 19 B1 688 538 -150 1.278
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 491 -196 1.399
C6H4O2 parabenzoquinone 17 B2g 241 178 -63 1.352
CH3CH2CH2CH3 Butane 5 Ag 1442 416 -1026 3.467
CH3CH2CH2CH3 Butane 8 Ag 1151 831 -320 1.385
CH3CH2CH2CH3 Butane 36 Bu 271 3003 2732 0.090
CHCCH2CH3 1-Butyne 22 A" 630 490 -140 1.285
CH2BrCH2Cl 1-bromo-2-chloroethane 1 A' 2960 192 -2768 15.416
CH2BrCH2Cl 1-bromo-2-chloroethane 2 A' 2960 242 -2718 12.207
CH2BrCH2Cl 1-bromo-2-chloroethane 3 A' 1446 625 -821 2.313
CH2BrCH2Cl 1-bromo-2-chloroethane 4 A' 1444 745 -699 1.938
CH2BrCH2Cl 1-bromo-2-chloroethane 8 A' 726 1470 744 0.494
CH2BrCH2Cl 1-bromo-2-chloroethane 9 A' 630 1475 845 0.427
CH2BrCH2Cl 1-bromo-2-chloroethane 10 A' 251 3005 2754 0.084
CH2BrCH2Cl 1-bromo-2-chloroethane 11 A' 202 3016 2814 0.067
CH2BrCH2Cl 1-bromo-2-chloroethane 12 A" 3010 111 -2899 27.086
CH2BrCH2Cl 1-bromo-2-chloroethane 13 A" 3010 748 -2262 4.023
CH2BrCH2Cl 1-bromo-2-chloroethane 14 A" 1259 962 -297 1.308
CH2BrCH2Cl 1-bromo-2-chloroethane 17 A" 763 3063 2300 0.249
CH2BrCH2Cl 1-bromo-2-chloroethane 18 A" 123 3088 2965 0.040
C3H6O 2-Propen-1-ol 24 A 188 106 -82 1.776
CH2ClCHO chloroacetaldehyde 15 A" 59 142 83 0.414
C3H2N2 Malononitrile 6 A1 167 133 -34 1.252
CHSNH2 thioformamide 12 A" 393 227 -166 1.732
C3F6 hexafluoropropene 21 A" 60 33 -27 1.831
CH2NN diazomethane 6 B1 406 317 -89 1.282
NH2CN cyanamide 5 torsion A' 408 678 270 0.602
C4H2 Diacetylene 7 Πg 482 105 -377 4.597
C4H2 Diacetylene 8 Πu 630 424 -206 1.486
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1026 -365 1.355
F2CCCF2 tetrafluoroallene 5 B2 2052 696 -1356 2.946
F2CCCF2 tetrafluoroallene 6 B2 1030 545 -485 1.891
F2CCCF2 tetrafluoroallene 7 B2 581 371 -210 1.565
F2CCCF2 tetrafluoroallene 11 E 90 65 -25 1.392
CH2CCH2 allene 1 A1 3015 1053 -1962 2.864
CH2CCH2 allene 8 E 3086 1455 -1631 2.121
C3H6O Oxetane 18 B1 90 -71 -161 -1.270
HCNO fulminic acid 5 torsion Π 224 -275 -499 -0.814
CBr4 Carbon tetrabromide 3 T2 672 262 -410 2.569
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 666 -2413 4.621
HCCCl Chloroacetylene 5 Π 326 156 -170 2.086
P(CH3)3 trimethylphosphine 22 E 259 194 -65 1.334
C6H6 Benzvalene 10 A1 996 749 -247 1.330
C2F2 difluoroacetylene 4 Πg 270 114 -156 2.362
H2CS- thioformaldehyde anion 4 B1 450 -170 -620 -2.648
CH2ClCCCl 1,3-dichloropropyne 9 A' 282 222 -60 1.269
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 174 -163 1.935
HCCCN Cyanoacetylene 6 Π 499 398 -101 1.254
GeO2 Germanium dioxide 3 Πu 196 145 -51 1.352
NaOH sodium hydroxide 3 torsion Π 300 119 -181 2.527
FCO+ Carbonyl fluoride cation 3 Π 650 517 -133 1.258
C2H Ethynyl radical 3 torsion Π 372 296 -76 1.256
CH3 Methyl radical 2 torsion A2" 606 416 -191 1.459
CH2OH Hydroxymethyl radical 8 torsion A 482 715 233 0.674
CH2OH Hydroxymethyl radical 9 torsion A 234 435 201 0.538
HCCN cyanomethylene 5 Π 129 -504 -633 -0.256
CHCl2 dichloromethyl radical 4 A' 190 299 109 0.635
CH2Cl chloromethyl radical 4 B1 402 -165 -567 -2.439
C2Cl2 dichloroacetylene 4 Πg 333 80 -253 4.187
BF3+ boron trifluoride cation 5 B2 1791 680 -1111 2.635
NF3 Nitrogen trifluoride 1 A1 1032 613 -419 1.684
NF3 Nitrogen trifluoride 2 A1 647 1004 357 0.645
NF3 Nitrogen trifluoride 3 E 907 462 -445 1.964
NF3 Nitrogen trifluoride 4 E 492 915 423 0.538
BeBr2 Beryllium bromide 3 Πu 207 342 135 0.606
OClO- Chlorine dioxide anion 2 A1 418 318 -100 1.315
BCl3+ Boron Trichloride cation 3 E' 1104 672 -432 1.643
N2O3 Dinitrogen trioxide 9 torsion A" 63 143 80 0.441
SF5 Sulfur pentafluoride 2 A1 633 502 -131 1.260
SF5 Sulfur pentafluoride 7 E 818 629 -189 1.300
Li2O dilithium oxide 3 Πu 112 50 -62 2.253
SiC2 Silicon dicarbide 3 B2 196 100 -97 1.972
C4 Carbon tetramer 4 Πg 323 229 -94 1.408
C4 Carbon tetramer 5 Πu 160 123 -37 1.299
S3 Sulfur trimer 2 A1 281 543 262 0.517
SiH2D2 silane-d2 6 B1 2183 1581 -602 1.381
SiH2D2 silane-d2 8 B2 1601 2187 586 0.732
ZnH2 Zinc hydride 3 Πu 633 477 -156 1.327
ClOO chloroperoxy radical 3 A' 201 119 -83 1.698
B4H10 Tetraborane(10) 11 A1 785 568 -217 1.381
B4H10 Tetraborane(10) 12 A1 559 228 -331 2.453
B4H10 Tetraborane(10) 19 A2 662 419 -243 1.580
B4H10 Tetraborane(10) 36 B2 236 364 128 0.648
Cl3- trichloride anion 2 Σu 327 261 -66 1.255
B5H9 pentaborane9 13 B1 240 612 372 0.392
B5H9 pentaborane9 16 B2 1036 786 -250 1.319
B5H9 pentaborane9 18 B2 600 479 -121 1.252
B5H9 pentaborane9 22 E 1409 1086 -323 1.297
OPCl Phosphorus oxychloride 2 A' 308 487 179 0.632
OPCl Phosphorus oxychloride 3 A' 492 294 -198 1.672
H2OH2O water dimer 11 A" 108 154 46 0.700
H2POH Phosphinous acid 9 A" 375 250 -126 1.503
Mg2 Magnesium diatomic 1 Σg 48 15 -32 3.108
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.384
ZnCH3 Zinc monomethyl 6 E 315 603 288 0.523
H2CNCN cyanamide, methylene 3 A' 2208 2995 787 0.737
H2CNCN cyanamide, methylene 4 A' 1621 2171 550 0.747
SNO Nitrogen oxide sulfide 1 A' 1527 496 -1031 3.077
ONNO NO dimer 4 torsion A2 117 171 54 0.683
ZnCN Zinc monocyanide 3 Π 212 57 -155 3.722