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 MP2/6-31G(2df,p)
Calculated values were scaled by 0.9445.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 220 75 0.658
C3H4O2 β–Propiolactone 21 A" 113 163 50 0.692
C4H10O Ethoxy ethane 12 A1 240 183 -57 1.312
C4H10O Ethoxy ethane 20 A2 137 96 -41 1.432
CH3OH Methyl alcohol 12 torsion A" 200 317 117 0.631
C2H6O2S Dimethyl sulfone 20 B1 262 206 -56 1.271
C2H4+ Ethylene cation 4 torsion Au 84 -91 -175 -0.929
C2H2 Acetylene 4 Πg 612 475 -137 1.288
HCN+ hydrogen cyanide cation 1 Σ 3050 3591 541 0.849
HCN+ hydrogen cyanide cation 2 Σ 1800 2729 929 0.660
CHONH2 formamide 12 torsion A" 289 -28 -316 -10.418
C3F8 perfluoropropane 13 A2 276 212 -64 1.300
CH3COCH2CH3 2-Butanone 33 torsion A" 87 38 -49 2.265
CH3COOCH3 methyl acetate 27 torsion A" 110 62 -48 1.781
CH3CH2CH2CH3 Butane 5 Ag 1442 403 -1039 3.575
CH3CH2CH2CH3 Butane 8 Ag 1151 816 -335 1.410
CH3CH2CH2CH3 Butane 30 Bu 1461 2930 1469 0.499
CH3CH2CH2CH3 Butane 36 Bu 271 3018 2747 0.090
C3H6O 2-Propen-1-ol 24 A 188 108 -80 1.740
CH2ClCHO chloroacetaldehyde 15 torsion A 27 58 31 0.469
CH2ClCHO chloroacetaldehyde 15 A" 59 166 107 0.355
CHSNH2 thioformamide 12 A" 393 306 -87 1.286
C3F6 hexafluoropropene 21 A" 60 38 -22 1.596
C5H8 Cyclopentene 18 torsion A' 254 175 -79 1.454
CH2NN diazomethane 6 B1 406 110 -296 3.683
NH2CN cyanamide 5 torsion A' 408 643 235 0.634
C4H6O2 2,3-Butanedione 21 torsion Bg 240 118 -122 2.027
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1013 -378 1.373
C2H3NO3 Oxamic acid 3 A' 2600 3453 853 0.753
C2H3NO3 Oxamic acid 15 A' 328 257 -71 1.278
C2H3NO3 Oxamic acid 21 A" 162 66 -96 2.438
C3H6O Oxetane 18 B1 90 -76 -166 -1.186
HCNO fulminic acid 5 torsion Π 224 -361 -585 -0.620
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 668 -2411 4.612
C5H8 1,4-Pentadiene 16 A 137 285 148 0.481
P(CH3)3 trimethylphosphine 22 E 259 202 -57 1.283
CO+ carbon monoxide cation 1 Σ 2184 2703 519 0.808
C6H6 Benzvalene 10 A1 996 735 -261 1.355
C2F2 difluoroacetylene 4 Πg 270 204 -66 1.323
H2CS- thioformaldehyde anion 4 B1 450 -179 -629 -2.513
NaOH sodium hydroxide 3 torsion Π 300 213 -87 1.408
SiF2+ Silicon difluoride cation 2 A1 350 274 -76 1.277
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 211 67 0.681
C5H8 1,3-Pentadiene, (Z)- 31 A" 456 338 -118 1.349
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 124 -47 1.379
CH2NH+ Methanimine cation 4 A' 1370 1797 427 0.762
CN Cyano radical 1 Σ 2042 2729 686 0.748
C2H Ethynyl radical 2 Σ 1841 2386 545 0.771
C2H Ethynyl radical 3 torsion Π 372 821 449 0.453
C2H+ Ethynyl cation 3 Π 550 804 254 0.684
CH3OO methylperoxy radical 12 torsion A" 170 127 -43 1.342
CH3 Methyl radical 2 torsion A2" 606 381 -225 1.592
CH2OH Hydroxymethyl radical 8 torsion A 482 693 211 0.695
CH2OH Hydroxymethyl radical 9 torsion A 234 431 197 0.543
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 853 -283 1.332
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 140 -124 1.886
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 96 -262 3.729
HCCN cyanomethylene 5 Π 129 -458 -587 -0.282
CHCl2 dichloromethyl radical 4 A' 190 294 104 0.646
CH2CHO Vinyloxy radical 10 A" 703 1028 325 0.684
C4H6 Methylenecyclopropane 17 B1 360 279 -81 1.290
CH2Cl chloromethyl radical 4 B1 402 -241 -643 -1.667
HNC+ hydrogen isocyanide cation 2 Σ 2195 2663 468 0.824
BF3+ boron trifluoride cation 5 B2 1791 3718 1928 0.482
O2+ diatomic oxygen cation 1 Σg 1873 1416 -457 1.323
HN3+ Hydrazoic acid cation 2 A' 1850 3102 1252 0.596
GaF3 Gallium trifluoride 4 E' 192 133 -59 1.446
CaF2 Calcium difluoride 2 A1 120 87 -33 1.377
O3 Ozone 3 B2 1042 2090 1048 0.499
NO Nitric oxide 1 Σ 1876 3259 1383 0.576
NO2 Nitrogen dioxide 3 B2 1618 3456 1838 0.468
N2O4 Dinitrogen tetroxide 9 B2u 265 191 -74 1.387
N2O3 Dinitrogen trioxide 9 torsion A" 63 169 106 0.374
C3O Tricarbon monoxide 5 Π 109 156 47 0.697
AsSe Arsenic monoselenide 1 Σ 280 450 170 0.622
NaO2 Sodium superoxide 3 B2 333 816 483 0.408
VO Vanadium monoxide 1 Σ 1002 2057 1055 0.487
C3 carbon trimer 3 Πu 63 212 148 0.300
LiO2 Lithium dioxide 3 B2 509 923 414 0.551
SiP Silicon monophosphide 1 Σ 611 907 296 0.674
SiH2D2 silane-d2 6 B1 2183 1587 -596 1.376
SiH2D2 silane-d2 8 B2 1601 2196 595 0.729
ZnH2 Zinc hydride 3 Πu 633 386 -246 1.639
AlO Aluminum monoxide 1 Σ 965 708 -258 1.365
ClOO chloroperoxy radical 2 A' 414 1069 656 0.387
ClOO chloroperoxy radical 3 A' 201 479 278 0.420
B4H10 Tetraborane(10) 11 A1 785 569 -216 1.379
B4H10 Tetraborane(10) 12 A1 559 222 -337 2.515
B4H10 Tetraborane(10) 19 A2 662 401 -261 1.651
B4H10 Tetraborane(10) 36 B2 236 351 115 0.672
B5H9 pentaborane9 13 B1 240 589 349 0.408
B5H9 pentaborane9 16 B2 1036 773 -263 1.340
B5H9 pentaborane9 18 B2 600 467 -133 1.286
B5H9 pentaborane9 22 E 1409 1036 -373 1.360
OPCl Phosphorus oxychloride 2 A' 308 484 176 0.637
OPCl Phosphorus oxychloride 3 A' 492 287 -205 1.714
NCO isocyanato radical 1 Σ 1921 2349 428 0.818
H2OH2O water dimer 12 A" 88 38 -50 2.293
H2POH Phosphinous acid 9 A" 375 264 -112 1.424
Mg2 Magnesium diatomic 1 Σg 48 322 274 0.149
Al2 Aluminum diatomic 1 Σg 284 456 172 0.622
CHFCl Chlorofluoromethyl radical 6 A 540 391 -149 1.381
ZnCH3 Zinc monomethyl 6 E 315 581 266 0.542
H2CNCN cyanamide, methylene 3 A' 2208 2971 763 0.743
H2CNCN cyanamide, methylene 4 A' 1621 2074 453 0.782
SNO Nitrogen oxide sulfide 3 A' 792 510 -282 1.553
ONNO NO dimer 2 A1 239 361 122 0.663
ONNO NO dimer 3 A1 135 333 198 0.404
ONNO NO dimer 4 torsion A2 117 278 161 0.420
ClONO chlorine nitrite 4 A' 406 311 -95 1.305
ZnCN Zinc monocyanide 3 Π 212 115 -97 1.841
ONONO Nitrosyl nitrite 9 B2 380 285 -95 1.336
NSO sulfinyl amidogen 3 A' 300 200 -100 1.499