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/6-311G*
Calculated values were scaled by 0.9044.

Species Name mode int rot Symmetry Experiment Theory difference ratio
C3H4O2 β–Propiolactone 21 A" 113 171 58 0.659
C4H10O Ethoxy ethane 20 A2 137 89 -48 1.538
CH3OH Methyl alcohol 12 torsion A" 200 325 125 0.615
C2H4+ Ethylene cation 4 torsion Au 84 369 285 0.228
CH2I2 Diiodomethane 3 A1 704 466 -238 1.510
CH2I2 Diiodomethane 4 A1 285 116 -169 2.452
CHONH2 formamide 12 torsion A" 289 97 -192 2.976
CH3COOCH3 methyl acetate 27 torsion A" 110 78 -32 1.405
C3H6O 2-Propen-1-ol 24 A 188 110 -78 1.702
CH2ClCHO chloroacetaldehyde 15 torsion A 27 56 29 0.486
CH2ClCHO chloroacetaldehyde 15 A" 59 150 91 0.394
C3F6 hexafluoropropene 21 A" 60 39 -21 1.526
C5H8 Cyclopentene 18 torsion A' 254 146 -108 1.743
KCN Potassium cyanide 3 A' 139 102 -37 1.360
C2H2N4 sym-tetrazine 18 B3u 254 372 118 0.683
NH2CN cyanamide 5 torsion A' 408 634 226 0.643
C4H6O2 2,3-Butanedione 21 torsion Bg 240 122 -118 1.966
CH2FCH2CH3 1-Fluoropropane 13 A' 1391 997 -394 1.395
C6H4 Benzyne 24 B2 472 297 -175 1.590
C2H3NO3 Oxamic acid 3 A' 2600 3490 890 0.745
C2H3NO3 Oxamic acid 21 A" 162 52 -110 3.103
C3O2 Carbon suboxide 7 Πu 61 -37 -98 -1.644
HCNO fulminic acid 5 torsion Π 224 532 308 0.421
CHBrCHBr Ethene, 1,2-dibromo-, (Z)- 8 B1 3079 698 -2380 4.409
C5H8 1,4-Pentadiene 16 A 137 291 154 0.470
C2F2 difluoroacetylene 4 Πg 270 469 199 0.576
H2CS- thioformaldehyde anion 4 B1 450 -219 -669 -2.053
ZnO zinc monoxide 1 Σ 720 367 -353 1.960
ZnS Zinc sulfide 1 Σ 455 301 -154 1.510
C5H8 1,3-Pentadiene, (Z)- 22 A' 144 213 69 0.675
C5H8 1,3-Pentadiene, (Z)- 32 A" 171 117 -54 1.466
C2H+ Ethynyl cation 3 Π 550 841 291 0.654
CH3 Methyl radical 2 torsion A2" 606 289 -318 2.100
CH2OH Hydroxymethyl radical 8 torsion A 482 766 284 0.629
CH2OH Hydroxymethyl radical 9 torsion A 234 391 157 0.599
C6H8 (Z)-hexa-1,3,5-triene 11 A1 1136 854 -282 1.331
C6H8 (Z)-hexa-1,3,5-triene 19 torsion A2 264 129 -135 2.044
C6H8 (Z)-hexa-1,3,5-triene 24 torsion B1 358 91 -267 3.945
HCCN cyanomethylene 5 Π 129 -391 -520 -0.329
HNCS Isothiocyanic acid 5 A' 469 301 -168 1.557
CHCl2 dichloromethyl radical 4 A' 190 293 103 0.649
CH2Cl chloromethyl radical 4 B1 402 -357 -759 -1.125
CuCl Copper monochloride 1 Σ 414 303 -111 1.367
O2+ diatomic oxygen cation 1 Σg 1873 2294 421 0.817
FOOF Perfluoroperoxide 2 A 630 1031 401 0.611
FOOF Perfluoroperoxide 3 A 360 515 155 0.699
FOOF Perfluoroperoxide 5 B 614 1020 406 0.602
CaBr2 Calcium dibromide 3 Πu 72 36 -36 2.018
CaF2 Calcium difluoride 2 A1 120 34 -86 3.505
ZnCl Zinc monochloride 1 Σ 388 277 -110 1.398
OClO- Chlorine dioxide anion 1 A1 790 569 -221 1.388
N2O4 Dinitrogen tetroxide 3 Ag 265 419 154 0.632
N2O3 Dinitrogen trioxide 6 A' 241 401 160 0.601
N2O3 Dinitrogen trioxide 7 A' 205 334 129 0.614
N2O3 Dinitrogen trioxide 8 A" 414 621 207 0.666
N2O3 Dinitrogen trioxide 9 torsion A" 63 115 52 0.549
AsSe Arsenic monoselenide 1 Σ 280 406 126 0.690
NS Mononitrogen monosulfide 1 Σ 1204 812 -392 1.483
SiN Silicon nitride 1 Σ 1138 839 -300 1.357
VO Vanadium monoxide 1 Σ 1002 495 -506 2.023
FO Oxygen monofluoride 1 Σ 1033 2 -1031 676.360
SiC2 Silicon dicarbide 3 B2 196 -297 -493 -0.662
C3 carbon trimer 3 Πu 63 114 51 0.555
SiP Silicon monophosphide 1 Σ 611 413 -198 1.480
S3- Sulfur trimer anion 3 B2 594 406 -188 1.463
BH3CO Borane carbonyl 4 A1 691 499 -192 1.384
NI3 Nitrogen triiodide 3 E 354 648 294 0.547
Fe(CO)5 Iron pentacarbonyl 4 A1' 413 199 -214 2.076
Fe(CO)5 Iron pentacarbonyl 8 A2" 429 258 -171 1.660
Fe(CO)5 Iron pentacarbonyl 12 E' 543 407 -135 1.332
Fe(CO)5 Iron pentacarbonyl 14 E' 105 75 -30 1.393
Fe(CO)5 Iron pentacarbonyl 15 E' 74 39 -35 1.902
Fe(CO)5 Iron pentacarbonyl 17 E" 375 259 -116 1.446
SiH2D2 silane-d2 6 B1 2183 1530 -653 1.427
SiH2D2 silane-d2 8 B2 1601 2117 516 0.756
H3O+ hydronium cation 2 A1 954 692 -262 1.379
Br3- tribromide anion 2 Σu 214 90 -124 2.371
C2H4O4 Formic acid dimer 17 Bu 3084 3534 450 0.873
ClOO chloroperoxy radical 2 A' 414 30 -384 13.929
ClOO chloroperoxy radical 3 A' 201 15 -186 13.100
B4H10 Tetraborane(10) 11 A1 785 478 -307 1.643
B4H10 Tetraborane(10) 12 A1 559 207 -352 2.705
B4H10 Tetraborane(10) 19 A2 662 382 -280 1.734
Cl3- trichloride anion 2 Σu 327 -143 -470 -2.285
BH3PH3 borane phosphine 5 A1 572 394 -178 1.452
B5H9 pentaborane9 13 B1 240 578 338 0.415
B5H9 pentaborane9 16 B2 1036 780 -256 1.328
B5H9 pentaborane9 18 B2 600 435 -165 1.378
B5H9 pentaborane9 22 E 1409 1061 -348 1.328
OPCl Phosphorus oxychloride 2 A' 308 470 162 0.655
OPCl Phosphorus oxychloride 3 A' 492 313 -179 1.570
F3- trifluoride anion 2 Σu 550 -209 -759 -2.638
H2POH Phosphinous acid 9 A" 375 266 -109 1.412
H2NN Isodiazene 5 B2 2805 3293 488 0.852
Mg2 Magnesium diatomic 1 Σg 48 3 -44 13.863
CHFCl Chlorofluoromethyl radical 6 A 540 395 -145 1.368
ZnCH3 Zinc monomethyl 3 A1 445 266 -179 1.671
ZnCH3 Zinc monomethyl 6 E 315 583 268 0.540
H2CNCN cyanamide, methylene 3 A' 2208 2956 748 0.747
H2CNCN cyanamide, methylene 4 A' 1621 2335 714 0.694
C2H3NO Nitrosoethylene 11 A' 490 347 -143 1.412
H2COO Dioxymethyl radical 6 A' 908 459 -449 1.977
NNS Nitrogen sulfide 2 Σ 752 517 -235 1.454
SNO Nitrogen oxide sulfide 3 A' 792 432 -361 1.836
ONNO NO dimer 2 A1 239 504 265 0.475
ONNO NO dimer 3 A1 135 396 261 0.340
ONNO NO dimer 4 torsion A2 117 44 -73 2.652
ONNO NO dimer 6 B2 429 893 464 0.481
ClONO chlorine nitrite 4 A' 406 669 263 0.607
HSO3 Hydroxysulfonyl radical 4 A 1097 825 -273 1.331
ONONO Nitrosyl nitrite 9 B2 380 709 329 0.536
NSO sulfinyl amidogen 2 A' 1010 667 -343 1.515