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 HF/6-31+G**
Calculated values were scaled by 0.9042.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.661
C4H10O Ethoxy ethane 20 A2 137 91 -46 1.513
CH3CONH2 Acetamide 20 A 259 189 -70 1.372
CH3OH Methyl alcohol 12 torsion A" 200 294 94 0.679
C2H4+ Ethylene cation 4 torsion Au 84 343 259 0.245
CH3COOCH3 methyl acetate 27 torsion A" 110 77 -33 1.425
C2Br4 tetrabromoethene 7 B2g 464 993 529 0.467
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.722
CH2ClCHO chloroacetaldehyde 15 torsion A 27 45 18 0.597
CH2ClCHO chloroacetaldehyde 15 A" 59 143 84 0.413
C3F6 hexafluoropropene 21 A" 60 38 -22 1.565
C5H8 Cyclopentene 18 torsion A' 254 141 -113 1.799
KCN Potassium cyanide 3 A' 139 72 -67 1.943
C2H2N4 sym-tetrazine 18 B3u 254 367 113 0.693
C4H6O2 2,3-Butanedione 21 torsion Bg 240 117 -123 2.047
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 994 -397 1.399
C6H4 Benzyne 24 B2 472 281 -191 1.678
C2H3NO3 Oxamic acid 3 A' 2600 3471 871 0.749
C2H3NO3 Oxamic acid 21 A" 162 48 -114 3.369
C3O2 Carbon suboxide 7 Πu 61 128 67 0.478
HCNO fulminic acid 5 torsion Π 224 549 325 0.408
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 713 -2366 4.320
C5H8 1,4-Pentadiene 16 A 137 289 152 0.473
C5H8 1,4-Pentadiene 33 torsion B 331 99 -232 3.355
HCCBr bromoacetylene 5 Π 295 448 153 0.658
C2F2 difluoroacetylene 4 Πg 270 442 172 0.611
H2CS- thioformaldehyde anion 4 B1 450 144 -306 3.125
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 114 -57 1.494
C2H+ Ethynyl cation 3 Π 550 840 290 0.654
CH3 Methyl radical 2 torsion A2" 606 377 -230 1.610
CH2OH Hydroxymethyl radical 8 torsion A 482 719 237 0.671
CH2OH Hydroxymethyl radical 9 torsion A 234 365 131 0.641
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 76 -188 3.482
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 82 -276 4.349
HCCN cyanomethylene 5 Π 129 -377 -506 -0.342
HNCS Isothiocyanic acid 5 A' 469 307 -162 1.526
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
CH2Cl chloromethyl radical 4 B1 402 -279 -681 -1.440
HCP+ Phosphaethyne cation 3 Π 718 523 -194 1.372
FOOF Perfluoroperoxide 2 A 630 1020 390 0.618
FOOF Perfluoroperoxide 5 B 614 1010 396 0.608
N2O4 Dinitrogen tetroxide 3 Ag 265 410 145 0.647
N2O4 Dinitrogen tetroxide 4 torsion Au 82 45 -37 1.828
N2O3 Dinitrogen trioxide 6 A' 241 390 149 0.617
N2O3 Dinitrogen trioxide 7 A' 205 327 122 0.626
N2O3 Dinitrogen trioxide 8 A" 414 618 204 0.670
N2O3 Dinitrogen trioxide 9 torsion A" 63 96 33 0.655
C3O Tricarbon monoxide 5 Π 109 160 51 0.681
AsSe Arsenic monoselenide 1 Σ 280 420 140 0.667
GaO Gallium monoxide 1 Σ 755 556 -199 1.358
NS Mononitrogen monosulfide 1 Σ 1204 810 -394 1.487
SiN Silicon nitride 1 Σ 1138 837 -302 1.360
VO Vanadium monoxide 1 Σ 1002 524 -477 1.911
SiC2 Silicon dicarbide 3 B2 196 -313 -509 -0.628
C3 carbon trimer 3 Πu 63 149 86 0.426
SiP Silicon monophosphide 1 Σ 611 421 -190 1.450
CP Carbon monophosphide 1 Σ 1226 911 -316 1.347
S3- Sulfur trimer anion 3 B2 594 447 -147 1.328
BH3CO Borane carbonyl 4 A1 691 486 -205 1.422
SiH2D2 silane-d2 6 B1 2183 1543 -640 1.414
SiH2D2 silane-d2 8 B2 1601 2136 535 0.749
H3O+ hydronium cation 2 A1 954 709 -246 1.347
AlO Aluminum monoxide 1 Σ 965 699 -266 1.380
Br3- tribromide anion 2 Σu 214 100 -114 2.144
C2H4O4 Formic acid dimer 17 Bu 3084 3496 412 0.882
C2H4O4 Formic acid dimer 24 Bu 268 197 -71 1.362
NH4 Ammonium radical 1 A1 2552 2988 436 0.854
ClOO chloroperoxy radical 1 A' 1443 1081 -362 1.335
ClOO chloroperoxy radical 2 A' 414 648 234 0.639
ClOO chloroperoxy radical 3 A' 201 410 209 0.491
B4H10 Tetraborane(10) 11 A1 785 485 -300 1.618
B4H10 Tetraborane(10) 12 A1 559 208 -351 2.682
B4H10 Tetraborane(10) 19 A2 662 394 -268 1.680
Cl3- trichloride anion 2 Σu 327 -100 -427 -3.257
BH3PH3 borane phosphine 5 A1 572 387 -185 1.478
B5H9 pentaborane9 13 B1 240 589 349 0.407
B5H9 pentaborane9 18 B2 600 442 -158 1.358
OPCl Phosphorus oxychloride 2 A' 308 481 173 0.641
OPCl Phosphorus oxychloride 3 A' 492 313 -179 1.574
F3- trifluoride anion 2 Σu 550 -500 -1050 -1.100
H2POH Phosphinous acid 9 A" 375 263 -113 1.429
H2NN Isodiazene 5 B2 2805 3303 499 0.849
Mg2 Magnesium diatomic 1 Σg 48 336 288 0.142
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.375
ZnCH3 Zinc monomethyl 6 E 315 581 266 0.542
H2CNCN cyanamide, methylene 3 A' 2208 2958 750 0.746
H2CNCN cyanamide, methylene 4 A' 1621 2332 711 0.695
C2H3NO Nitrosoethylene 11 A' 490 348 -142 1.410
H2COO Dioxymethyl radical 6 A' 908 505 -403 1.799
NNS Nitrogen sulfide 2 Σ 752 526 -226 1.430
SNO Nitrogen oxide sulfide 3 A' 792 423 -370 1.875
ONNO NO dimer 2 A1 239 526 287 0.455
ONNO NO dimer 3 A1 135 391 256 0.344
ONNO NO dimer 4 torsion A2 117 -92 -209 -1.270
ONNO NO dimer 6 B2 429 878 449 0.489
AlNC Aluminum isocyanide 3 Π 100 164 64 0.608
ClONO chlorine nitrite 4 A' 406 683 277 0.594
C60 Buckminsterfullerene 37 Hg 711 1615 904 0.440
C60 Buckminsterfullerene 38 Hg 431 1409 978 0.306
C60 Buckminsterfullerene 39 Hg 267 1245 978 0.215
C60 Buckminsterfullerene 43 Hu 737 1609 872 0.458
C60 Buckminsterfullerene 44 Hu 694 1345 651 0.516
C60 Buckminsterfullerene 45 Hu 535 1221 686 0.438
HSO3 Hydroxysulfonyl radical 4 A 1097 823 -274 1.333
ONONO Nitrosyl nitrite 9 B2 380 697 317 0.545
NSO sulfinyl amidogen 2 A' 1010 673 -337 1.500