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-pVDZ
Calculated values were scaled by 0.9106.

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 88 -49 1.553
CH3CONH2 Acetamide 20 A 259 127 -132 2.035
CH3OH Methyl alcohol 12 torsion A" 200 294 94 0.679
C2H4+ Ethylene cation 4 torsion Au 84 347 263 0.242
CHONH2 formamide 12 torsion A" 289 163 -125 1.767
C3H6O 2-Propen-1-ol 24 A 188 111 -77 1.692
C3F6 hexafluoropropene 21 A" 60 44 -16 1.359
C5H8 Cyclopentene 18 torsion A' 254 140 -114 1.818
C2H2N4 sym-tetrazine 18 B3u 254 367 113 0.693
NH2CN cyanamide 5 torsion A' 408 625 217 0.652
C4H6O2 2,3-Butanedione 21 torsion Bg 240 132 -108 1.817
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 1000 -391 1.391
C6H4 Benzyne 24 B2 472 263 -209 1.798
C2H3NO3 Oxamic acid 1 A' 3340 3741 401 0.893
C2H3NO3 Oxamic acid 3 A' 2600 3480 880 0.747
C2H3NO3 Oxamic acid 21 A" 162 50 -112 3.223
C3O2 Carbon suboxide 7 Πu 61 -100 -161 -0.612
HCNO fulminic acid 5 torsion Π 224 531 307 0.422
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 695 -2384 4.431
C5H8 1,4-Pentadiene 16 A 137 292 155 0.468
CH3ONO Methyl nitrite 15 torsion A" 186 95 -91 1.949
C6H6 Benzvalene 10 A1 996 752 -244 1.325
C2F2 difluoroacetylene 4 Πg 270 461 191 0.585
H2CS- thioformaldehyde anion 4 B1 450 128 -322 3.506
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 214 70 0.672
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 125 -46 1.363
C2H+ Ethynyl cation 3 Π 550 827 278 0.664
CH3 Methyl radical 2 torsion A2" 606 383 -224 1.585
CH2OH Hydroxymethyl radical 8 torsion A 482 693 211 0.696
CH2OH Hydroxymethyl radical 9 torsion A 234 364 130 0.642
ClCO carbonyl monochloride 3 A' 335 134 -200 2.493
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 858 -278 1.323
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 144 -120 1.834
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 94 -264 3.806
HCCN cyanomethylene 5 Π 129 -428 -557 -0.301
CHCl2 dichloromethyl radical 4 A' 190 289 99 0.657
CH2Cl chloromethyl radical 4 B1 402 -319 -721 -1.260
O2+ diatomic oxygen cation 1 Σg 1873 2285 412 0.820
FOOF Perfluoroperoxide 2 A 630 1017 387 0.619
FOOF Perfluoroperoxide 3 A 360 523 163 0.689
FOOF Perfluoroperoxide 5 B 614 1012 398 0.607
N2O4 Dinitrogen tetroxide 3 Ag 265 412 147 0.644
N2O4 Dinitrogen tetroxide 4 torsion Au 82 54 -28 1.525
N2O3 Dinitrogen trioxide 6 A' 241 388 147 0.621
N2O3 Dinitrogen trioxide 7 A' 205 323 118 0.635
N2O3 Dinitrogen trioxide 8 A" 414 629 215 0.658
N2O3 Dinitrogen trioxide 9 torsion A" 63 107 44 0.589
C3O Tricarbon monoxide 5 Π 109 38 -71 2.888
AsSe Arsenic monoselenide 1 Σ 280 409 129 0.685
GaO Gallium monoxide 1 Σ 755 554 -201 1.363
NS Mononitrogen monosulfide 1 Σ 1204 808 -396 1.491
SiN Silicon nitride 1 Σ 1138 740 -398 1.538
VO Vanadium monoxide 1 Σ 1002 528 -474 1.898
SiC2 Silicon dicarbide 3 B2 196 -315 -511 -0.624
C3 carbon trimer 3 Πu 63 -86 -150 -0.733
SiP Silicon monophosphide 1 Σ 611 420 -191 1.456
CP Carbon monophosphide 1 Σ 1226 916 -310 1.339
BH3CO Borane carbonyl 4 A1 691 506 -185 1.367
SiH2D2 silane-d2 6 B1 2183 1514 -669 1.442
SiH2D2 silane-d2 8 B2 1601 2095 494 0.764
AlO Aluminum monoxide 1 Σ 965 681 -284 1.417
Br3- tribromide anion 2 Σu 214 88 -126 2.434
C2H4O4 Formic acid dimer 24 Bu 268 201 -67 1.333
NH4 Ammonium radical 1 A1 2552 3061 509 0.834
B4H10 Tetraborane(10) 11 A1 785 479 -306 1.637
B4H10 Tetraborane(10) 12 A1 559 207 -352 2.705
B4H10 Tetraborane(10) 19 A2 662 381 -281 1.737
Cl3- trichloride anion 2 Σu 327 -115 -442 -2.848
BH3PH3 borane phosphine 5 A1 572 398 -174 1.437
B5H9 pentaborane9 13 B1 240 580 340 0.414
B5H9 pentaborane9 16 B2 1036 780 -256 1.327
B5H9 pentaborane9 18 B2 600 436 -164 1.377
B5H9 pentaborane9 22 E 1409 1055 -354 1.336
OPCl Phosphorus oxychloride 2 A' 308 471 163 0.653
OPCl Phosphorus oxychloride 3 A' 492 302 -190 1.628
F3- trifluoride anion 2 Σu 550 -507 -1057 -1.086
H2POH Phosphinous acid 9 A" 375 242 -133 1.548
H2NN Isodiazene 5 B2 2805 3294 489 0.852
Mg2 Magnesium diatomic 1 Σg 48 2 -46 23.878
Al2 Aluminum diatomic 1 Σg 284 455 171 0.624
CHFCl Chlorofluoromethyl radical 6 A 540 392 -148 1.378
H2CNCN cyanamide, methylene 3 A' 2208 2962 754 0.745
H2CNCN cyanamide, methylene 4 A' 1621 2336 715 0.694
C2H3NO Nitrosoethylene 11 A' 490 347 -143 1.412
H2COO Dioxymethyl radical 6 A' 908 510 -398 1.780
NNS Nitrogen sulfide 2 Σ 752 503 -249 1.496
SNO Nitrogen oxide sulfide 3 A' 792 418 -374 1.894
ONNO NO dimer 2 A1 239 522 283 0.458
ONNO NO dimer 3 A1 135 392 257 0.343
ONNO NO dimer 4 torsion A2 117 -70 -187 -1.669
ONNO NO dimer 6 B2 429 882 452 0.487
ClONO chlorine nitrite 4 A' 406 688 282 0.590
HSO3 Hydroxysulfonyl radical 4 A 1097 818 -280 1.342
ONONO Nitrosyl nitrite 9 B2 380 693 313 0.549
NSO sulfinyl amidogen 2 A' 1010 670 -340 1.508