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 MP2=FULL/6-31G*
Calculated values were scaled by 0.9422.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 212 67 0.683
C3H4O2 β–Propiolactone 21 A" 113 162 49 0.697
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.287
C4H10O Ethoxy ethane 20 A2 137 94 -43 1.461
CH3OH Methyl alcohol 12 torsion A" 200 331 131 0.604
C2Cl6 hexachloroethane 4 A1u 61 88 27 0.695
C6H6 Benzene 8 B2g 703 498 -205 1.411
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 316 102 0.678
C2H4+ Ethylene cation 4 torsion Au 84 -87 -171 -0.964
C2H2 Acetylene 4 Πg 612 371 -241 1.648
HCN+ hydrogen cyanide cation 1 Σ 3050 3726 676 0.819
HCN+ hydrogen cyanide cation 2 Σ 1800 2784 984 0.647
CH3CCH propyne 9 E 633 494 -139 1.281
CH3CCH propyne 10 E 328 237 -91 1.382
CHONH2 formamide 12 torsion A" 289 -109 -397 -2.656
CH3SCH3+ dimethyl sulfide cation 15 B1 172 135 -37 1.276
C3F8 perfluoropropane 13 A2 276 212 -64 1.305
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 56 -19 1.345
CH3COCH2CH3 2-Butanone 33 torsion A" 87 35 -52 2.459
CH3COOCH3 methyl acetate 27 torsion A" 110 68 -42 1.614
C13H10 Fluorene 29 A2 566 388 -178 1.459
C10H8 naphthalene 27 B2g 770 418 -352 1.843
C10H8 naphthalene 28 B2g 461 117 -344 3.946
C9H8 Indene 40 A" 690 512 -178 1.348
C6H4Cl2 1,2-dichlorobenzene 14 A2 695 484 -211 1.437
C6H5NO2 Nitrobenzene 22 B1 675 492 -183 1.371
C6H5CN phenyl cyanide 19 B1 688 535 -153 1.285
C6H5CHO benzaldehyde 32 A" 688 499 -189 1.379
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 477 -210 1.440
C6H4O2 parabenzoquinone 17 B2g 241 179 -62 1.350
CH3CH2CH2CH3 Butane 5 Ag 1442 413 -1029 3.492
CH3CH2CH2CH3 Butane 8 Ag 1151 827 -324 1.392
CH3CH2CH2CH3 Butane 36 Bu 271 3008 2737 0.090
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.753
CH2ClCHO chloroacetaldehyde 15 A" 59 151 92 0.390
C6H5Cl chlorobenzene 18 B1 685 489 -196 1.401
CHSNH2 thioformamide 12 A" 393 265 -128 1.481
C3F6 hexafluoropropene 21 A" 60 34 -26 1.769
C5H8 Cyclopentene 18 torsion A' 254 174 -80 1.460
CH2NN diazomethane 6 B1 406 -58 -464 -6.966
C6F6 hexafluorobenzene 7 B2g 719 256 -463 2.808
C6F6 hexafluorobenzene 8 B2g 205 113 -92 1.816
NH2CN cyanamide 5 torsion A' 408 649 241 0.629
C4H6O2 2,3-Butanedione 21 torsion Bg 240 121 -119 1.990
C4H2 Diacetylene 7 Πg 482 331 -151 1.455
C4H2 Diacetylene 8 Πu 630 441 -189 1.428
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1020 -371 1.363
F2CCCF2 tetrafluoroallene 11 E 90 69 -21 1.303
C6H5F Fluorobenzene 18 B1 685 511 -174 1.339
C2H3NO3 Oxamic acid 3 A' 2600 3421 821 0.760
C2H3NO3 Oxamic acid 16 A" 984 771 -213 1.277
C2H3NO3 Oxamic acid 21 A" 162 58 -104 2.780
C3H6O Oxetane 18 B1 90 -85 -175 -1.059
C3O2 Carbon suboxide 7 Πu 61 112 51 0.543
HCNO fulminic acid 5 torsion Π 224 -326 -550 -0.688
C6H4F2 1,4-difluorobenzene 16 B2g 692 512 -180 1.352
C6H4Cl2 1,3-dichlorobenzene 18 B1 672 477 -195 1.408
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 671 -2407 4.586
C5H8 1,4-Pentadiene 16 A 137 291 154 0.471
HCCCl Chloroacetylene 5 Π 326 195 -131 1.673
P(CH3)3 trimethylphosphine 22 E 259 199 -60 1.303
C6H8 1,4-Cyclohexadiene 19 B1u 108 83 -25 1.308
CO+ carbon monoxide cation 1 Σ 2184 2722 538 0.802
C6H6 Benzvalene 10 A1 996 743 -253 1.341
H2CS- thioformaldehyde anion 4 B1 450 -182 -632 -2.474
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 192 -145 1.756
GeO2 Germanium dioxide 3 Πu 196 150 -46 1.305
NaOH sodium hydroxide 3 torsion Π 300 161 -139 1.869
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 216 72 0.667
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 330 -126 1.380
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.504
CH2NH+ Methanimine cation 4 A' 1370 1809 439 0.757
CN Cyano radical 1 Σ 2042 2703 660 0.756
C2H Ethynyl radical 2 Σ 1841 2347 506 0.784
C2H Ethynyl radical 3 torsion Π 372 777 406 0.478
CH3OO methylperoxy radical 12 torsion A" 170 130 -40 1.305
CH3 Methyl radical 2 torsion A2" 606 383 -224 1.585
CH2OH Hydroxymethyl radical 8 torsion A 482 739 257 0.652
CH2OH Hydroxymethyl radical 9 torsion A 234 435 201 0.537
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 864 -272 1.314
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 125 -139 2.107
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 90 -268 3.965
HCCN cyanomethylene 5 Π 129 -525 -654 -0.245
CHCl2 dichloromethyl radical 4 A' 190 303 113 0.628
CH2CHO Vinyloxy radical 10 A" 703 1017 314 0.691
C4H6 Methylenecyclopropane 17 B1 360 267 -93 1.346
CH2Cl chloromethyl radical 4 B1 402 -232 -634 -1.735
HNC+ hydrogen isocyanide cation 2 Σ 2195 2654 459 0.827
C2Cl2 dichloroacetylene 4 Πg 333 136 -197 2.451
BF3+ boron trifluoride cation 5 B2 1791 3736 1945 0.479
O2+ diatomic oxygen cation 1 Σg 1873 1271 -602 1.474
HN3+ Hydrazoic acid cation 2 A' 1850 3160 1310 0.585
BeBr2 Beryllium bromide 3 Πu 207 339 132 0.610
HOCl+ hypochlorous acid cation 3 A' 830 1245 415 0.667
O3 Ozone 3 B2 1042 2236 1194 0.466
NO Nitric oxide 1 Σ 1876 3670 1794 0.511
NO2 Nitrogen dioxide 3 B2 1618 2158 540 0.750
BCl3+ Boron Trichloride cation 3 E' 1104 1510 406 0.731
N2O4 Dinitrogen tetroxide 9 B2u 265 183 -82 1.451
N2O3 Dinitrogen trioxide 9 torsion A" 63 166 103 0.380
C3O Tricarbon monoxide 5 Π 109 176 67 0.618
AsSe Arsenic monoselenide 1 Σ 280 408 128 0.686
GaO Gallium monoxide 1 Σ 755 553 -202 1.364
NaO2 Sodium superoxide 3 B2 333 2659 2326 0.125
VO Vanadium monoxide 1 Σ 1002 2064 1062 0.485
Li2O dilithium oxide 3 Πu 112 58 -53 1.909
FO Oxygen monofluoride 1 Σ 1033 1450 417 0.713
C3 carbon trimer 3 Πu 63 179 115 0.355
LiO2 Lithium dioxide 3 B2 509 2196 1687 0.232
SiP Silicon monophosphide 1 Σ 611 937 326 0.652
SiH2D2 silane-d2 6 B1 2183 1592 -591 1.372
SiH2D2 silane-d2 8 B2 1601 2202 601 0.727
PO Phosphorus monoxide 1 Σ 1220 3834 2614 0.318
AlO Aluminum monoxide 1 Σ 965 724 -241 1.333
SCN thiocyanato radical 1 Σ 1942 2408 466 0.807
ClOO chloroperoxy radical 2 A' 414 1031 617 0.401
ClOO chloroperoxy radical 3 A' 201 469 267 0.430
B4H10 Tetraborane(10) 11 A1 785 577 -208 1.360
B4H10 Tetraborane(10) 12 A1 559 228 -331 2.452
B4H10 Tetraborane(10) 19 A2 662 419 -243 1.580
B4H10 Tetraborane(10) 36 B2 236 369 133 0.639
B5H9 pentaborane9 13 B1 240 609 369 0.394
B5H9 pentaborane9 16 B2 1036 782 -254 1.325
B5H9 pentaborane9 22 E 1409 1075 -334 1.311
OPCl Phosphorus oxychloride 2 A' 308 478 170 0.645
OPCl Phosphorus oxychloride 3 A' 492 286 -206 1.722
NCO isocyanato radical 1 Σ 1921 2365 443 0.813
H2POH Phosphinous acid 9 A" 375 257 -118 1.458
AsN Arsenic mononitride 1 Σ 1058 830 -228 1.274
Mg2 Magnesium diatomic 1 Σg 48 22 -26 2.162
CHFCl Chlorofluoromethyl radical 6 A 540 390 -150 1.385
ZnCH3 Zinc monomethyl 6 E 315 614 299 0.513
H2CNCN cyanamide, methylene 3 A' 2208 2978 770 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2070 449 0.783
SNO Nitrogen oxide sulfide 3 A' 792 520 -272 1.523
ONNO NO dimer 2 A1 239 346 107 0.691
ONNO NO dimer 3 A1 135 308 173 0.437
ONNO NO dimer 4 torsion A2 117 270 153 0.434
ZnCN Zinc monocyanide 3 Π 212 -24 -236 -8.763
ONONO Nitrosyl nitrite 9 B2 380 259 -121 1.469