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/6-31G**
Calculated values were scaled by 0.9026.

Species Name mode int rot Symmetry Experiment Theory difference ratio
CH3SeH Methane selenol 12 torsion A" 145 209 64 0.693
C3H4O2 β–Propiolactone 21 A" 113 172 59 0.657
CH3OH Methyl alcohol 12 torsion A" 200 308 108 0.649
C2H4+ Ethylene cation 4 torsion Au 84 348 264 0.242
CHONH2 formamide 12 torsion A" 289 178 -110 1.620
C3H6O 2-Propen-1-ol 24 A 188 109 -79 1.721
CH2ClCHO chloroacetaldehyde 15 torsion A 27 43 16 0.627
CH2ClCHO chloroacetaldehyde 15 A" 59 147 88 0.402
C5H8 Cyclopentene 18 torsion A' 254 132 -122 1.917
C2H2N4 sym-tetrazine 18 B3u 254 369 115 0.688
NH2CN cyanamide 5 torsion A' 408 589 181 0.693
C4H6O2 2,3-Butanedione 21 torsion Bg 240 119 -121 2.014
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 998 -393 1.394
C6H4 Benzyne 24 B2 472 283 -189 1.670
C3F6 hexafluoropropene 21 A" 60 37 -23 1.637
CH3COCH2CH3 2-Butanone 33 torsion A" 87 28 -59 3.134
CH3CONH2 Acetamide 20 A 259 115 -144 2.260
C4H10O Ethoxy ethane 20 A2 137 89 -48 1.532
C2H3NO3 Oxamic acid 3 A' 2600 3474 874 0.748
C2H3NO3 Oxamic acid 21 A" 162 51 -111 3.184
HCNO fulminic acid 5 torsion Π 224 555 331 0.404
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 711 -2368 4.331
C5H8 1,4-Pentadiene 16 A 137 289 152 0.475
C2F2 difluoroacetylene 4 Πg 270 412 142 0.656
H2CS- thioformaldehyde anion 4 B1 450 -188 -638 -2.396
CaO Calcium monoxide 1 Σ 723 525 -198 1.377
NaOH sodium hydroxide 3 torsion Π 300 211 -89 1.420
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 122 -49 1.406
C2H+ Ethynyl cation 3 Π 550 838 289 0.655
CH3 Methyl radical 2 torsion A2" 606 306 -300 1.982
CH2OH Hydroxymethyl radical 8 torsion A 482 747 265 0.645
CH2OH Hydroxymethyl radical 9 torsion A 234 366 132 0.640
ClCO carbonyl monochloride 3 A' 335 175 -160 1.915
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 126 -138 2.100
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 88 -270 4.056
HCCN cyanomethylene 5 Π 129 -394 -523 -0.327
HNCS Isothiocyanic acid 5 A' 469 301 -168 1.557
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.648
CH2Cl chloromethyl radical 4 B1 402 -309 -711 -1.299
HCP+ Phosphaethyne cation 3 Π 718 535 -182 1.341
FOOF Perfluoroperoxide 2 A 630 1033 403 0.610
FOOF Perfluoroperoxide 5 B 614 1025 411 0.599
BeBr2 Beryllium bromide 3 Πu 207 325 118 0.637
N2O4 Dinitrogen tetroxide 3 Ag 265 416 151 0.637
N2O4 Dinitrogen tetroxide 4 torsion Au 82 59 -23 1.385
N2O3 Dinitrogen trioxide 6 A' 241 405 164 0.595
N2O3 Dinitrogen trioxide 7 A' 205 337 132 0.609
N2O3 Dinitrogen trioxide 8 A" 414 620 206 0.668
N2O3 Dinitrogen trioxide 9 torsion A" 63 104 41 0.607
AsSe Arsenic monoselenide 1 Σ 280 416 136 0.673
NS Mononitrogen monosulfide 1 Σ 1204 807 -397 1.492
SiN Silicon nitride 1 Σ 1138 826 -313 1.379
VO Vanadium monoxide 1 Σ 1002 539 -463 1.858
SiC2 Silicon dicarbide 3 B2 196 -305 -502 -0.643
C3 carbon trimer 3 Πu 63 138 75 0.460
SiP Silicon monophosphide 1 Σ 611 423 -188 1.445
MgOH magnesium hydroxide 3 torsion Π 188 125 -63 1.503
CP Carbon monophosphide 1 Σ 1226 912 -314 1.344
BH3CO Borane carbonyl 4 A1 691 490 -201 1.410
SiH2D2 silane-d2 6 B1 2183 1539 -644 1.418
SiH2D2 silane-d2 8 B2 1601 2129 528 0.752
H3O+ hydronium cation 2 A1 954 705 -250 1.354
Br3- tribromide anion 2 Σu 214 128 -86 1.666
ClOO chloroperoxy radical 1 A' 1443 1075 -368 1.342
ClOO chloroperoxy radical 2 A' 414 645 231 0.642
ClOO chloroperoxy radical 3 A' 201 409 208 0.492
B4H10 Tetraborane(10) 11 A1 785 485 -300 1.619
B4H10 Tetraborane(10) 12 A1 559 208 -351 2.689
B4H10 Tetraborane(10) 19 A2 662 393 -269 1.684
Cl3- trichloride anion 2 Σu 327 43 -284 7.578
BH3PH3 borane phosphine 5 A1 572 382 -190 1.496
AlCN Aluminum monocyanide 3 Π 132 192 60 0.688
B5H9 pentaborane9 13 B1 240 589 349 0.407
B5H9 pentaborane9 18 B2 600 441 -159 1.361
OPCl Phosphorus oxychloride 2 A' 308 486 178 0.634
OPCl Phosphorus oxychloride 3 A' 492 313 -179 1.571
F3- trifluoride anion 2 Σu 550 -268 -818 -2.052
H2POH Phosphinous acid 9 A" 375 268 -108 1.402
H2NN Isodiazene 5 B2 2805 3278 473 0.856
Mg2 Magnesium diatomic 1 Σg 48 337 290 0.142
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.377
ZnCH3 Zinc monomethyl 6 E 315 585 270 0.539
H2CNCN cyanamide, methylene 3 A' 2208 2952 744 0.748
H2CNCN cyanamide, methylene 4 A' 1621 2342 721 0.692
C2H3NO Nitrosoethylene 11 A' 490 345 -145 1.421
H2COO Dioxymethyl radical 6 A' 908 474 -434 1.917
SNO Nitrogen oxide sulfide 3 A' 792 421 -371 1.882
ONNO NO dimer 2 A1 239 506 267 0.473
ONNO NO dimer 3 A1 135 399 264 0.337
ONNO NO dimer 4 torsion A2 117 -37 -154 -3.121
ONNO NO dimer 6 B2 429 883 454 0.486
ONONO Nitrosyl nitrite 9 B2 380 713 333 0.533
NSO sulfinyl amidogen 2 A' 1010 672 -338 1.502
ClONO chlorine nitrite 4 A' 406 685 279 0.593
NNS Nitrogen sulfide 2 Σ 752 529 -223 1.422