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/daug-cc-pVTZ
Calculated values were scaled by 0.9046.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 174 61 0.651
C4H10O Ethoxy ethane 20 A2 137 89 -48 1.542
CH3CONH2 Acetamide 20 A 259 141 -118 1.835
C2H4+ Ethylene cation 4 torsion Au 84 352 268 0.239
CHONH2 formamide 12 torsion A" 289 189 -100 1.527
CH3COCH2CH3 2-Butanone 33 torsion A" 87 7 -80 13.317
CH3COOCH3 methyl acetate 27 torsion A" 110 81 -29 1.362
C3H6O 2-Propen-1-ol 24 A 188 112 -76 1.678
CH2ClCHO chloroacetaldehyde 15 torsion A 27 59 32 0.454
CH2ClCHO chloroacetaldehyde 15 A" 59 152 93 0.389
C5H8 Cyclopentene 18 torsion A' 254 138 -116 1.837
C2H2N4 sym-tetrazine 18 B3u 254 368 114 0.690
NH2CN cyanamide 5 torsion A' 408 608 200 0.671
C4H6O2 2,3-Butanedione 21 torsion Bg 240 131 -109 1.834
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 991 -400 1.403
C6H4 Benzyne 24 B2 472 293 -179 1.613
C2H3NO3 Oxamic acid 3 A' 2600 3456 856 0.752
C2H3NO3 Oxamic acid 21 A" 162 49 -113 3.278
C3O2 Carbon suboxide 7 Πu 61 -80 -141 -0.765
HCNO fulminic acid 5 torsion Π 224 550 326 0.407
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 700 -2379 4.401
C5H8 1,4-Pentadiene 16 A 137 290 153 0.472
C5H8 1,4-Pentadiene 33 torsion B 331 100 -231 3.300
C2F2 difluoroacetylene 4 Πg 270 463 193 0.583
CH3OCH2CN Methoxyacetonitrile 6 A 2245 2899 654 0.774
CH3OCH2CN Methoxyacetonitrile 7 A 1472 2872 1400 0.512
CH3OCH2CN Methoxyacetonitrile 8 A 1452 2872 1420 0.506
CH3OCH2CN Methoxyacetonitrile 9 A 1439 2846 1407 0.506
CH3OCH2CN Methoxyacetonitrile 10 A 1431 2846 1415 0.503
CH3OCH2CN Methoxyacetonitrile 11 A 1368 2338 970 0.585
CH3OCH2CN Methoxyacetonitrile 12 A 1287 2338 1051 0.550
CH3OCH2CN Methoxyacetonitrile 16 A 1016 1466 450 0.693
CH3OCH2CN Methoxyacetonitrile 17 A 925 1464 539 0.632
CH3OCH2CN Methoxyacetonitrile 18 A 890 1464 574 0.608
CH3OCH2CN Methoxyacetonitrile 19 A 586 1450 864 0.404
CH3OCH2CN Methoxyacetonitrile 20 A 404 1450 1046 0.279
CH3OCH2CN Methoxyacetonitrile 21 A 347 1377 1030 0.252
CH3OCH2CN Methoxyacetonitrile 22 A 243 1377 1134 0.177
CH3OCH2CN Methoxyacetonitrile 23 A 170 1297 1127 0.131
CH3OCH2CN Methoxyacetonitrile 24 A 113 1297 1184 0.087
C2H Ethynyl radical 3 torsion Π 372 552 180 0.674
C2H+ Ethynyl cation 3 Π 550 1006 456 0.546
CH3 Methyl radical 2 torsion A2" 606 374 -232 1.621
CH2OH Hydroxymethyl radical 9 torsion A 234 361 127 0.649
ClCO carbonyl monochloride 3 A' 335 214 -120 1.562
HCCN cyanomethylene 5 Π 129 -378 -507 -0.341
CH2Cl chloromethyl radical 4 B1 402 -297 -699 -1.353
C2Cl2+ dichloroacetylene cation 4 Πg 318 456 138 0.697
FOOF Perfluoroperoxide 2 A 630 1039 409 0.606
FOOF Perfluoroperoxide 3 A 360 516 156 0.698
FOOF Perfluoroperoxide 5 B 614 1034 420 0.594
N2O4 Dinitrogen tetroxide 3 Ag 265 411 146 0.645
N2O4 Dinitrogen tetroxide 4 torsion Au 82 60 -22 1.359
N2O3 Dinitrogen trioxide 6 A' 241 383 142 0.629
N2O3 Dinitrogen trioxide 7 A' 205 322 117 0.637
N2O3 Dinitrogen trioxide 8 A" 414 627 213 0.660
N2O3 Dinitrogen trioxide 9 torsion A" 63 112 49 0.564
AsSe Arsenic monoselenide 1 Σ 280 407 127 0.688
GaO Gallium monoxide 1 Σ 755 568 -187 1.328
NS Mononitrogen monosulfide 1 Σ 1204 839 -366 1.436
SiN Silicon nitride 1 Σ 1138 851 -287 1.337
VO Vanadium monoxide 1 Σ 1002 527 -474 1.900
SiC2 Silicon dicarbide 3 B2 196 -272 -468 -0.722
CP Carbon monophosphide 1 Σ 1226 919 -308 1.335
BH3CO Borane carbonyl 4 A1 691 505 -186 1.368
SiH2D2 silane-d2 6 B1 2183 1515 -668 1.441
SiH2D2 silane-d2 8 B2 1601 2097 496 0.764
AlO Aluminum monoxide 1 Σ 965 714 -251 1.352
Br3- tribromide anion 2 Σu 214 73 -141 2.934
C2H4O4 Formic acid dimer 24 Bu 268 195 -73 1.377
NH4 Ammonium radical 1 A1 2552 3051 499 0.836
ClOO chloroperoxy radical 1 A' 1443 1086 -357 1.329
ClOO chloroperoxy radical 2 A' 414 698 284 0.593
ClOO chloroperoxy radical 3 A' 201 431 230 0.467
B4H10 Tetraborane(10) 11 A1 785 479 -306 1.640
B4H10 Tetraborane(10) 12 A1 559 204 -355 2.738
B4H10 Tetraborane(10) 19 A2 662 383 -279 1.726
Cl3- trichloride anion 2 Σu 327 -151 -478 -2.160
BH3PH3 borane phosphine 5 A1 572 405 -167 1.411
F3- trifluoride anion 2 Σu 550 -568 -1118 -0.969
H2POH Phosphinous acid 9 A" 375 256 -119 1.465
H2NN Isodiazene 5 B2 2805 3254 449 0.862
Mg2 Magnesium diatomic 1 Σg 48 3 -45 17.613
CHFCl Chlorofluoromethyl radical 6 A 540 394 -146 1.372
ZnCH3 Zinc monomethyl 6 E 315 570 255 0.553
H2CNCN cyanamide, methylene 3 A' 2208 2928 720 0.754
H2CNCN cyanamide, methylene 4 A' 1621 2319 698 0.699
C2H3NO Nitrosoethylene 11 A' 490 348 -142 1.410
H2COO Dioxymethyl radical 6 A' 908 543 -365 1.672
NNS Nitrogen sulfide 2 Σ 752 541 -211 1.390
SNO Nitrogen oxide sulfide 3 A' 792 429 -363 1.845
ONNO NO dimer 2 A1 239 527 288 0.454
ONNO NO dimer 3 A1 135 385 250 0.350
ONNO NO dimer 4 torsion A2 117 -61 -178 -1.903
ONNO NO dimer 6 B2 429 880 450 0.488
ClONO chlorine nitrite 4 A' 406 697 291 0.582
ONONO Nitrosyl nitrite 9 B2 380 686 306 0.554
NSO sulfinyl amidogen 2 A' 1010 698 -312 1.448