Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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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 |