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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 MP3=FULL/6-31G*
Calculated values were scaled by 0.9383.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 167 54 0.675
C4H10O Ethoxy ethane 12 A1 240 187 -53 1.281
C4H10O Ethoxy ethane 20 A2 137 91 -46 1.508
CH3OH Methyl alcohol 12 torsion A" 200 323 123 0.620
C6H6 Benzene 8 B2g 703 535 -168 1.314
CH3CCl3 Ethane, 1,1,1-trichloro- 6 torsion A2 214 308 94 0.696
C2H2 Acetylene 4 Πg 612 427 -185 1.434
HCN+ hydrogen cyanide cation 1 Σ 3050 3503 454 0.871
HCN+ hydrogen cyanide cation 2 Σ 1800 2709 909 0.665
CHONH2 formamide 12 torsion A" 289 -154 -442 -1.879
CH3SCH3+ dimethyl sulfide cation 15 B1 172 133 -39 1.292
C3F8 perfluoropropane 13 A2 276 213 -63 1.294
CHOCH(CH3)CH3 Propanal, 2-methyl- 33 A" 75 55 -20 1.356
CH3COCH2CH3 2-Butanone 33 torsion A" 87 42 -45 2.092
CH3COOCH3 methyl acetate 27 torsion A" 110 81 -29 1.361
C10H8 naphthalene 27 B2g 770 428 -342 1.798
C6H4Cl2 1,4-dichlorobenzene 16 B2g 687 532 -155 1.291
CH3CH2CH2CH3 Butane 5 Ag 1442 412 -1030 3.502
CH3CH2CH2CH3 Butane 8 Ag 1151 822 -329 1.400
CH3CH2CH2CH3 Butane 36 Bu 271 2981 2710 0.091
C3H6O 2-Propen-1-ol 24 A 188 105 -83 1.784
CH2ClCHO chloroacetaldehyde 15 torsion A 27 43 16 0.628
C6H5Cl chlorobenzene 18 B1 685 534 -151 1.283
CHSNH2 thioformamide 12 A" 393 279 -114 1.406
C3F6 hexafluoropropene 21 A" 60 34 -26 1.745
C5H8 Cyclopentene 18 torsion A' 254 157 -97 1.616
C6F6 hexafluorobenzene 7 B2g 719 345 -374 2.086
C6F6 hexafluorobenzene 8 B2g 205 159 -46 1.287
NH2CN cyanamide 5 torsion A' 408 638 230 0.640
C4H6O2 2,3-Butanedione 21 torsion Bg 240 123 -117 1.957
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1020 -371 1.364
C2H3NO3 Oxamic acid 3 A' 2600 3442 842 0.755
C2H3NO3 Oxamic acid 21 A" 162 49 -113 3.325
CH3CCCH3 2-Butyne 16 E" 371 246 -125 1.510
C3H6O Oxetane 18 B1 90 -40 -130 -2.243
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 676 -2403 4.555
C5H8 1,4-Pentadiene 16 A 137 287 150 0.477
C5H8 1,4-Pentadiene 33 torsion B 331 91 -240 3.637
C6H6 Benzvalene 10 A1 996 748 -248 1.332
C6H10 2-Hexyne 38 A" 392 282 -110 1.390
H2CS- thioformaldehyde anion 4 B1 450 -124 -574 -3.642
CH2ClCCCl 1,3-dichloropropyne 14 A" 337 258 -79 1.307
NaOH sodium hydroxide 3 torsion Π 300 196 -104 1.527
CH2NH+ Methanimine cation 4 A' 1370 1775 405 0.772
CN Cyano radical 1 Σ 2042 2521 479 0.810
C2H Ethynyl radical 2 Σ 1841 2265 424 0.813
C2H Ethynyl radical 3 torsion Π 372 740 368 0.502
C2H+ Ethynyl cation 3 Π 550 800 250 0.687
CH3 Methyl radical 2 torsion A2" 606 395 -212 1.536
CH2OH Hydroxymethyl radical 8 torsion A 482 709 227 0.680
CH2OH Hydroxymethyl radical 9 torsion A 234 416 182 0.563
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 860 -276 1.322
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 121 -143 2.188
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 87 -271 4.112
HCCN cyanomethylene 5 Π 129 -438 -567 -0.294
C6H6 2,4-Hexadiyne 14 E' 353 252 -101 1.399
CHCl2 dichloromethyl radical 4 A' 190 298 108 0.638
C4H6 Methylenecyclopropane 17 B1 360 272 -88 1.323
CH2Cl chloromethyl radical 4 B1 402 -183 -585 -2.198
C2Cl2 dichloroacetylene 4 Πg 333 252 -81 1.323
C2Cl2+ dichloroacetylene cation 5 Πu 233 174 -59 1.339
BF3+ boron trifluoride cation 5 B2 1791 3649 1858 0.491
HN3+ Hydrazoic acid cation 2 A' 1850 2843 993 0.651
HOCl+ hypochlorous acid cation 3 A' 830 1225 395 0.678
O3 Ozone 3 B2 1042 1693 651 0.616
NO Nitric oxide 1 Σ 1876 2952 1076 0.636
NO2 Nitrogen dioxide 1 A1 1318 7998 6680 0.165
NO2 Nitrogen dioxide 2 A1 750 -1094 -1844 -0.685
NO2 Nitrogen dioxide 3 B2 1618 13362 11744 0.121
N2O3 Dinitrogen trioxide 9 torsion A" 63 133 70 0.474
AsSe Arsenic monoselenide 1 Σ 280 417 137 0.672
NaO2 Sodium superoxide 3 B2 333 483 150 0.689
VO Vanadium monoxide 1 Σ 1002 1792 791 0.559
Li2O dilithium oxide 3 Πu 112 86 -26 1.298
C3 carbon trimer 3 Πu 63 116 53 0.546
CP Carbon monophosphide 1 Σ 1226 1964 738 0.624
SiH2D2 silane-d2 6 B1 2183 1568 -615 1.393
SiH2D2 silane-d2 8 B2 1601 2169 568 0.738
PO Phosphorus monoxide 1 Σ 1220 2689 1469 0.454
AlO Aluminum monoxide 1 Σ 965 1557 591 0.620
ClOO chloroperoxy radical 2 A' 414 1011 597 0.409
ClOO chloroperoxy radical 3 A' 201 466 265 0.432
B4H10 Tetraborane(10) 11 A1 785 563 -222 1.394
B4H10 Tetraborane(10) 12 A1 559 227 -332 2.463
B4H10 Tetraborane(10) 19 A2 662 416 -246 1.593
B4H10 Tetraborane(10) 36 B2 236 364 128 0.649
Cl3- trichloride anion 2 Σu 327 247 -80 1.323
B5H9 pentaborane9 13 B1 240 606 366 0.396
B5H9 pentaborane9 16 B2 1036 782 -254 1.325
B5H9 pentaborane9 22 E 1409 1074 -335 1.312
CaS Calcium sulfide 1 Σ 459 346 -112 1.324
OPCl Phosphorus oxychloride 2 A' 308 492 184 0.626
OPCl Phosphorus oxychloride 3 A' 492 301 -191 1.635
H2POH Phosphinous acid 9 A" 375 255 -120 1.472
Mg2 Magnesium diatomic 1 Σg 48 26 -22 1.834
CHFCl Chlorofluoromethyl radical 6 A 540 389 -151 1.387
ZnCH3 Zinc monomethyl 6 E 315 602 287 0.523
H2CNCN cyanamide, methylene 3 A' 2208 2972 764 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2273 652 0.713
SNO Nitrogen oxide sulfide 3 A' 792 498 -294 1.591
ONNO NO dimer 3 A1 135 248 113 0.542
ONNO NO dimer 4 torsion A2 117 231 114 0.507
ClONO chlorine nitrite 4 A' 406 605 199 0.671
ZnCN Zinc monocyanide 3 Π 212 92 -120 2.307
ONONO Nitrosyl nitrite 9 B2 380 591 211 0.643
NSO sulfinyl amidogen 2 A' 1010 763 -247 1.324