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/Def2TZVPP
Calculated values were scaled by 0.9515.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 167 54 0.678
C4H10O Ethoxy ethane 12 A1 240 184 -56 1.303
C4H10O Ethoxy ethane 20 A2 137 93 -44 1.473
CH3CONH2 Acetamide 20 A 259 163 -96 1.591
CH3COOH Acetic acid 18 torsion A" 93 72 -21 1.294
CH3OH Methyl alcohol 12 torsion A" 200 290 90 0.690
C2H4+ Ethylene cation 4 torsion Au 84 -143 -228 -0.586
HCN+ hydrogen cyanide cation 1 Σ 3050 3570 520 0.854
HCN+ hydrogen cyanide cation 2 Σ 1800 2723 923 0.661
CH2I2 Diiodomethane 3 A1 704 495 -209 1.422
CH2I2 Diiodomethane 4 A1 285 116 -169 2.462
CH2I2 Diiodomethane 7 B1 896 704 -192 1.273
CHONH2 formamide 12 torsion A" 289 102 -186 2.818
C3F8 perfluoropropane 13 A2 276 217 -59 1.271
CH3COCH2CH3 2-Butanone 33 torsion A" 87 -28 -115 -3.110
CH3COOCH3 methyl acetate 27 torsion A" 110 43 -67 2.584
C6H4O2 parabenzoquinone 30 B3u 109 85 -24 1.279
C3H6O 2-Propen-1-ol 24 A 188 107 -81 1.761
CH2ClCHO chloroacetaldehyde 15 torsion A 27 55 28 0.492
CH2ClCHO chloroacetaldehyde 15 A" 59 164 105 0.359
C5H12 Pentane 23 A2 131 98 -33 1.336
CHSNH2 thioformamide 12 A" 393 277 -116 1.417
C3F6 hexafluoropropene 21 A" 60 37 -23 1.629
C5H8 Cyclopentene 18 torsion A' 254 174 -80 1.460
CH2NN diazomethane 6 B1 406 82 -324 4.929
C6F6 hexafluorobenzene 7 B2g 719 485 -234 1.482
NH2CN cyanamide 5 torsion A' 408 627 219 0.651
C4H6O2 2,3-Butanedione 21 torsion Bg 240 112 -128 2.144
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1008 -383 1.380
C2H3NO3 Oxamic acid 3 A' 2600 3452 852 0.753
C2H3NO3 Oxamic acid 15 A' 328 258 -70 1.274
C2H3NO3 Oxamic acid 17 A" 815 640 -175 1.274
C2H3NO3 Oxamic acid 21 A" 162 57 -105 2.824
C3H6O Oxetane 18 B1 90 -69 -159 -1.306
HCNO fulminic acid 5 torsion Π 224 -297 -521 -0.754
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 667 -2412 4.619
C5H8 1,4-Pentadiene 16 A 137 289 152 0.475
C5H8 1,4-Pentadiene 33 torsion B 331 97 -234 3.413
P(CH3)3 trimethylphosphine 22 E 259 202 -57 1.282
CO+ carbon monoxide cation 1 Σ 2184 2737 553 0.798
H2CS- thioformaldehyde anion 4 B1 450 240 -210 1.872
NaOH sodium hydroxide 3 torsion Π 300 234 -66 1.282
CH2NH+ Methanimine cation 4 A' 1370 1805 435 0.759
CN Cyano radical 1 Σ 2042 2756 714 0.741
C2H Ethynyl radical 2 Σ 1841 2398 558 0.768
C2H Ethynyl radical 3 torsion Π 372 793 422 0.468
C2H+ Ethynyl cation 3 Π 550 804 254 0.684
CH3OO methylperoxy radical 12 torsion A" 170 126 -44 1.348
CH3 Methyl radical 2 torsion A2" 606 463 -143 1.309
CH2OH Hydroxymethyl radical 9 torsion A 234 417 183 0.562
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 859 -277 1.322
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 138 -126 1.915
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 95 -263 3.749
HCCN cyanomethylene 5 Π 129 -471 -600 -0.274
CH2CHO Vinyloxy radical 10 A" 703 1024 321 0.687
C4H6 Methylenecyclopropane 17 B1 360 266 -94 1.352
CH2Cl chloromethyl radical 4 B1 402 75 -327 5.386
HNC+ hydrogen isocyanide cation 2 Σ 2195 2691 496 0.816
TeO2 Tellurium Dioxide 1 A1 823 261 -562 3.153
C2Cl2+ dichloroacetylene cation 5 Πu 233 183 -50 1.274
BF3+ boron trifluoride cation 5 B2 1791 3267 1476 0.548
O2+ diatomic oxygen cation 1 Σg 1873 1419 -454 1.320
HN3+ Hydrazoic acid cation 2 A' 1850 3150 1300 0.587
CaBr2 Calcium dibromide 3 Πu 72 39 -33 1.866
O3 Ozone 3 B2 1042 2134 1092 0.488
OClO Chlorine dioxide 3 B2 1110 1520 410 0.730
NO Nitric oxide 1 Σ 1876 3150 1274 0.595
NO2 Nitrogen dioxide 3 B2 1618 4508 2890 0.359
N2O4 Dinitrogen tetroxide 9 B2u 265 191 -74 1.390
N2O3 Dinitrogen trioxide 9 torsion A" 63 155 92 0.405
C3O Tricarbon monoxide 5 Π 109 158 49 0.691
AsSe Arsenic monoselenide 1 Σ 280 416 136 0.673
GaO Gallium monoxide 1 Σ 755 590 -165 1.279
NaO2 Sodium superoxide 3 B2 333 859 526 0.387
VO Vanadium monoxide 1 Σ 1002 2061 1059 0.486
GaP Gallium monophosphide 1 Σ 284 511 227 0.555
C3 carbon trimer 3 Πu 63 172 109 0.369
LiO2 Lithium dioxide 3 B2 509 980 471 0.519
XeF4 Xenon tetrafluoride 5 B2u 216 160 -56 1.353
SiH2D2 silane-d2 6 B1 2183 1587 -596 1.376
SiH2D2 silane-d2 8 B2 1601 2195 594 0.729
AlO Aluminum monoxide 1 Σ 965 569 -397 1.697
FOO Dioxygen monofluoride radical 1 A' 1487 2000 513 0.744
BrO+ Bromine monoxide cation 1 Σ 840 1201 361 0.699
SCN thiocyanato radical 1 Σ 1942 2383 441 0.815
ClOO chloroperoxy radical 2 A' 414 1048 634 0.395
ClOO chloroperoxy radical 3 A' 201 473 272 0.426
B4H10 Tetraborane(10) 11 A1 785 570 -215 1.378
B4H10 Tetraborane(10) 12 A1 559 219 -340 2.558
B4H10 Tetraborane(10) 19 A2 662 403 -259 1.641
B4H10 Tetraborane(10) 36 B2 236 352 116 0.670
B5H9 pentaborane9 13 B1 240 589 349 0.407
B5H9 pentaborane9 16 B2 1036 777 -259 1.334
B5H9 pentaborane9 18 B2 600 469 -131 1.279
B5H9 pentaborane9 22 E 1409 1034 -375 1.363
OPCl Phosphorus oxychloride 2 A' 308 486 178 0.633
OPCl Phosphorus oxychloride 3 A' 492 293 -199 1.677
NCO isocyanato radical 1 Σ 1921 2353 431 0.817
H2POH Phosphinous acid 9 A" 375 266 -109 1.409
Mg2 Magnesium diatomic 1 Σg 48 31 -17 1.530
CHFCl Chlorofluoromethyl radical 6 A 540 397 -143 1.359
ZnCH3 Zinc monomethyl 6 E 315 580 265 0.543
H2CNCN cyanamide, methylene 3 A' 2208 2975 767 0.742
H2CNCN cyanamide, methylene 4 A' 1621 2071 450 0.783
SNO Nitrogen oxide sulfide 3 A' 792 510 -282 1.553
INO Nitrosyl iodide 2 A' 216 471 255 0.459
INO Nitrosyl iodide 3 A' 470 223 -247 2.106
ClONO chlorine nitrite 4 A' 406 289 -117 1.406
BrONO Bromine nitrite 4 A' 420 308 -112 1.364
ONONO Nitrosyl nitrite 9 B2 380 156 -224 2.431
NSO sulfinyl amidogen 3 A' 300 198 -102 1.516