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(2df,p)
Calculated values were scaled by 0.9055.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 173 60 0.652
C4H10O Ethoxy ethane 20 A2 137 90 -47 1.526
CH3OH Methyl alcohol 12 torsion A" 200 299 99 0.669
C2H4+ Ethylene cation 4 torsion Au 84 360 276 0.233
CHONH2 formamide 12 torsion A" 289 102 -187 2.825
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.680
CH2ClCHO chloroacetaldehyde 15 torsion A 27 62 35 0.439
CH2ClCHO chloroacetaldehyde 15 A" 59 157 98 0.377
C3F6 hexafluoropropene 21 A" 60 41 -19 1.453
C5H8 Cyclopentene 18 torsion A' 254 137 -117 1.856
C2H2N4 sym-tetrazine 18 B3u 254 368 114 0.690
NH2CN cyanamide 5 torsion A' 408 629 221 0.648
C4H6O2 2,3-Butanedione 21 torsion Bg 240 129 -111 1.857
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 996 -395 1.397
C6H4 Benzyne 24 B2 472 235 -237 2.011
C2H3NO3 Oxamic acid 3 A' 2600 3482 882 0.747
C2H3NO3 Oxamic acid 21 A" 162 53 -109 3.054
C3O2 Carbon suboxide 7 Πu 61 -28 -89 -2.205
HCNO fulminic acid 5 torsion Π 224 536 312 0.418
Zn(CH3)2 dimethyl zinc 11 E' 134 99 -35 1.353
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 712 -2367 4.326
C5H8 1,4-Pentadiene 16 A 137 288 151 0.476
C2F2 difluoroacetylene 4 Πg 270 484 214 0.558
H2CS- thioformaldehyde anion 4 B1 450 -212 -662 -2.123
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C2H Ethynyl radical 3 torsion Π 372 550 178 0.676
C2H+ Ethynyl cation 3 Π 550 865 316 0.635
CH3 Methyl radical 2 torsion A2" 606 293 -313 2.068
CH2OH Hydroxymethyl radical 8 torsion A 482 750 268 0.643
CH2OH Hydroxymethyl radical 9 torsion A 234 368 134 0.636
ClCO carbonyl monochloride 3 A' 335 211 -124 1.589
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 850 -286 1.336
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 132 -132 2.006
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 90 -268 3.962
HCCN cyanomethylene 5 Π 129 -383 -512 -0.337
HNCS Isothiocyanic acid 5 A' 469 295 -174 1.590
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.658
CH2Cl chloromethyl radical 4 B1 402 -336 -738 -1.196
FOOF Perfluoroperoxide 2 A 630 1053 423 0.598
FOOF Perfluoroperoxide 3 A 360 520 160 0.692
FOOF Perfluoroperoxide 5 B 614 1046 432 0.587
GaF3 Gallium trifluoride 4 E' 192 130 -62 1.475
CaF2 Calcium difluoride 2 A1 120 65 -55 1.841
N2O4 Dinitrogen tetroxide 3 Ag 265 422 157 0.628
N2O3 Dinitrogen trioxide 6 A' 241 406 165 0.593
N2O3 Dinitrogen trioxide 7 A' 205 335 130 0.611
N2O3 Dinitrogen trioxide 8 A" 414 641 227 0.646
N2O3 Dinitrogen trioxide 9 torsion A" 63 115 52 0.547
NS Mononitrogen monosulfide 1 Σ 1204 841 -363 1.432
VO Vanadium monoxide 1 Σ 1002 538 -463 1.860
Li2O dilithium oxide 3 Πu 112 166 54 0.672
SiC2 Silicon dicarbide 3 B2 196 -275 -472 -0.713
C3 carbon trimer 3 Πu 63 114 51 0.555
SiP Silicon monophosphide 1 Σ 611 425 -186 1.438
CP Carbon monophosphide 1 Σ 1226 923 -303 1.328
BH3CO Borane carbonyl 4 A1 691 512 -179 1.349
SiH2D2 silane-d2 6 B1 2183 1525 -658 1.432
SiH2D2 silane-d2 8 B2 1601 2110 509 0.759
ZnH2 Zinc hydride 3 Πu 633 453 -179 1.396
Br3- tribromide anion 2 Σu 214 87 -127 2.453
ClOO chloroperoxy radical 2 A' 414 672 259 0.615
ClOO chloroperoxy radical 3 A' 201 426 225 0.473
B4H10 Tetraborane(10) 11 A1 785 479 -306 1.640
B4H10 Tetraborane(10) 12 A1 559 204 -355 2.740
B4H10 Tetraborane(10) 19 A2 662 383 -279 1.730
Cl3- trichloride anion 2 Σu 327 -97 -424 -3.370
BH3PH3 borane phosphine 5 A1 572 397 -175 1.441
B5H9 pentaborane9 13 B1 240 579 339 0.414
B5H9 pentaborane9 18 B2 600 436 -164 1.375
B5H9 pentaborane9 22 E 1409 1060 -349 1.329
OPCl Phosphorus oxychloride 2 A' 308 483 175 0.638
OPCl Phosphorus oxychloride 3 A' 492 312 -180 1.575
F3- trifluoride anion 2 Σu 550 -365 -915 -1.509
H2POH Phosphinous acid 9 A" 375 268 -107 1.401
H2NN Isodiazene 5 B2 2805 3269 465 0.858
Mg2 Magnesium diatomic 1 Σg 48 339 291 0.141
Al2 Aluminum diatomic 1 Σg 284 456 172 0.622
CHFCl Chlorofluoromethyl radical 6 A 540 393 -147 1.375
ZnCH3 Zinc monomethyl 6 E 315 567 252 0.555
H2CNCN cyanamide, methylene 3 A' 2208 2941 733 0.751
H2CNCN cyanamide, methylene 4 A' 1621 2339 718 0.693
C2H3NO Nitrosoethylene 11 A' 490 343 -147 1.430
H2COO Dioxymethyl radical 6 A' 908 503 -405 1.805
NNS Nitrogen sulfide 2 Σ 752 563 -189 1.335
SNO Nitrogen oxide sulfide 3 A' 792 431 -362 1.840
ONNO NO dimer 2 A1 239 510 270 0.470
ONNO NO dimer 3 A1 135 402 268 0.334
ONNO NO dimer 4 torsion A2 117 -23 -140 -5.167
ONNO NO dimer 6 B2 429 887 458 0.484
ClONO chlorine nitrite 4 A' 406 690 284 0.588
BrOO Bromine dioxide 1 A' 1487 1087 -400 1.368
ONONO Nitrosyl nitrite 9 B2 380 714 334 0.532
NSO sulfinyl amidogen 2 A' 1010 699 -311 1.445