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/aug-cc-pVTZ
Calculated values were scaled by 0.9104.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.650
C4H10O Ethoxy ethane 20 A2 137 90 -47 1.529
CH3CONH2 Acetamide 20 A 259 141 -118 1.837
C2H4+ Ethylene cation 4 torsion Au 84 324 240 0.260
CHONH2 formamide 12 torsion A" 289 185 -104 1.564
CH3COOCH3 methyl acetate 27 torsion A" 110 78 -32 1.412
C3H6O 2-Propen-1-ol 24 A 188 113 -75 1.665
CH2ClCHO chloroacetaldehyde 15 A" 59 153 94 0.385
C4H5N Pyrrole 1 A1 3531 878 -2653 4.020
C4H5N Pyrrole 2 A1 3149 997 -2152 3.158
C4H5N Pyrrole 3 A1 3128 1042 -2086 3.003
C4H5N Pyrrole 7 A1 1075 3085 2011 0.348
C4H5N Pyrrole 8 A1 1017 3106 2089 0.327
C4H5N Pyrrole 9 A1 882 3563 2682 0.247
C4H5N Pyrrole 10 A2 864 615 -249 1.405
C4H5N Pyrrole 12 A2 614 918 304 0.669
C4H5N Pyrrole 13 B1 827 472 -354 1.750
C4H5N Pyrrole 16 B1 475 896 421 0.530
C4H5N Pyrrole 17 B2 3143 859 -2284 3.660
C4H5N Pyrrole 18 B2 3119 1048 -2071 2.976
C4H5N Pyrrole 19 B2 1519 1124 -395 1.351
C4H5N Pyrrole 22 B2 1134 1562 428 0.726
C4H5N Pyrrole 23 B2 1049 3075 2026 0.341
C4H5N Pyrrole 24 B2 866 3100 2235 0.279
C3F6 hexafluoropropene 21 A" 60 43 -17 1.383
C5H8 Cyclopentene 18 torsion A' 254 139 -115 1.829
C2H2N4 sym-tetrazine 18 B3u 254 370 116 0.686
NH2CN cyanamide 5 torsion A' 408 616 208 0.662
C4H6O2 2,3-Butanedione 21 torsion Bg 240 131 -109 1.827
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 998 -393 1.394
C6H4 Benzyne 24 B2 472 294 -178 1.604
C2H3NO3 Oxamic acid 3 A' 2600 3479 879 0.747
C2H3NO3 Oxamic acid 21 A" 162 50 -112 3.246
C3O2 Carbon suboxide 7 Πu 61 -75 -136 -0.810
HCNO fulminic acid 5 torsion Π 224 552 327 0.406
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 703 -2375 4.377
C5H8 1,4-Pentadiene 16 A 137 292 155 0.469
H2CS- thioformaldehyde anion 4 B1 450 169 -281 2.667
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 215 71 0.670
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 127 -44 1.346
C2H Ethynyl radical 3 torsion Π 372 556 185 0.668
C2H+ Ethynyl cation 3 Π 550 859 309 0.640
CH3 Methyl radical 2 torsion A2" 606 377 -229 1.608
CH2OH Hydroxymethyl radical 8 torsion A 482 694 212 0.694
CH2OH Hydroxymethyl radical 9 torsion A 234 363 129 0.645
ClCO carbonyl monochloride 3 A' 335 216 -119 1.548
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 857 -279 1.325
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 122 -142 2.166
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 91 -267 3.946
HCCN cyanomethylene 5 Π 129 -383 -512 -0.337
HNCS Isothiocyanic acid 5 A' 469 341 -128 1.374
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.657
CH2Cl chloromethyl radical 4 B1 402 -304 -706 -1.323
FOOF Perfluoroperoxide 2 A 630 1046 416 0.603
FOOF Perfluoroperoxide 3 A 360 519 159 0.693
FOOF Perfluoroperoxide 5 B 614 1040 426 0.590
N2O4 Dinitrogen tetroxide 3 Ag 265 413 148 0.641
N2O4 Dinitrogen tetroxide 4 torsion Au 82 60 -22 1.370
N2O3 Dinitrogen trioxide 6 A' 241 386 145 0.625
N2O3 Dinitrogen trioxide 7 A' 205 324 119 0.633
N2O3 Dinitrogen trioxide 8 A" 414 630 216 0.657
N2O3 Dinitrogen trioxide 9 torsion A" 63 109 46 0.578
AsSe Arsenic monoselenide 1 Σ 280 410 130 0.683
GaO Gallium monoxide 1 Σ 755 572 -183 1.319
NS Mononitrogen monosulfide 1 Σ 1204 1631 427 0.738
VO Vanadium monoxide 1 Σ 1002 530 -471 1.889
SiC2 Silicon dicarbide 3 B2 196 -273 -470 -0.718
SiP Silicon monophosphide 1 Σ 611 428 -183 1.429
BH3CO Borane carbonyl 4 A1 691 507 -184 1.362
SiH2D2 silane-d2 6 B1 2183 1525 -658 1.431
SiH2D2 silane-d2 8 B2 1601 2111 510 0.759
AlO Aluminum monoxide 1 Σ 965 719 -246 1.342
Br3- tribromide anion 2 Σu 214 74 -140 2.896
C2H4O4 Formic acid dimer 24 Bu 268 199 -69 1.347
NH4 Ammonium radical 1 A1 2552 3070 518 0.831
ClOO chloroperoxy radical 1 A' 1443 1092 -351 1.321
ClOO chloroperoxy radical 2 A' 414 700 286 0.591
ClOO chloroperoxy radical 3 A' 201 434 232 0.464
B4H10 Tetraborane(10) 11 A1 785 481 -304 1.631
B4H10 Tetraborane(10) 12 A1 559 205 -354 2.722
B4H10 Tetraborane(10) 19 A2 662 386 -276 1.716
Cl3- trichloride anion 2 Σu 327 -152 -479 -2.151
BH3PH3 borane phosphine 5 A1 572 408 -164 1.402
B5H9 pentaborane9 13 B1 240 581 341 0.413
B5H9 pentaborane9 18 B2 600 440 -160 1.365
B5H9 pentaborane9 22 E 1409 1062 -347 1.326
OPCl Phosphorus oxychloride 2 A' 308 481 173 0.641
OPCl Phosphorus oxychloride 3 A' 492 314 -178 1.568
F3- trifluoride anion 2 Σu 550 -570 -1120 -0.964
H2POH Phosphinous acid 9 A" 375 257 -118 1.459
H2NN Isodiazene 5 B2 2805 3275 471 0.856
Mg2 Magnesium diatomic 1 Σg 48 2 -45 19.508
CHFCl Chlorofluoromethyl radical 6 A 540 396 -144 1.364
H2CNCN cyanamide, methylene 3 A' 2208 2947 739 0.749
H2CNCN cyanamide, methylene 4 A' 1621 2335 714 0.694
C2H3NO Nitrosoethylene 11 A' 490 350 -140 1.401
H2COO Dioxymethyl radical 6 A' 908 546 -362 1.662
NNS Nitrogen sulfide 2 Σ 752 545 -207 1.381
SNO Nitrogen oxide sulfide 3 A' 792 432 -360 1.834
ONNO NO dimer 2 A1 239 531 291 0.451
ONNO NO dimer 3 A1 135 387 253 0.347
ONNO NO dimer 4 torsion A2 117 -59 -176 -1.992
ONNO NO dimer 6 B2 429 886 456 0.485
ClONO chlorine nitrite 4 A' 406 702 296 0.578
ONONO Nitrosyl nitrite 9 B2 380 689 309 0.551
NSO sulfinyl amidogen 2 A' 1010 702 -308 1.439