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/CEP-121G*
Calculated values were scaled by 0.9034.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 166 | 53 | 0.680 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 87 | -50 | 1.567 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 311 | 111 | 0.643 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 373 | 289 | 0.226 |
CHONH2 | formamide | 12 | torsion | A" | 289 | -165 | -454 | -1.745 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 70 | -40 | 1.572 |
C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 181 | -60 | 1.334 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.747 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 50 | 23 | 0.539 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 141 | 82 | 0.420 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.521 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 144 | -110 | 1.769 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 691 | 283 | 0.590 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 115 | -125 | 2.089 |
C4H2 | Diacetylene | 6 | Πg | 627 | 1228 | 601 | 0.510 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 708 | 226 | 0.681 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 925 | 295 | 0.681 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 991 | -400 | 1.404 | |
C6H4 | Benzyne | 24 | B2 | 472 | 244 | -228 | 1.932 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3456 | 856 | 0.752 | |
C2H3NO3 | Oxamic acid | 20 | A" | 315 | 227 | -88 | 1.388 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 18 | -144 | 9.168 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 148 | 87 | 0.411 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 543 | 319 | 0.412 |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.479 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 194 | -65 | 1.334 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 415 | 145 | 0.651 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -248 | -698 | -1.815 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 626 | -283 | 1.452 | |
C4H6O | Cyclobutanone | 20 | B1 | 63 | 8 | -55 | 8.157 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 210 | 66 | 0.685 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 119 | -52 | 1.432 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 861 | 311 | 0.638 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 265 | -342 | 2.291 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 787 | 305 | 0.612 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 377 | 143 | 0.621 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 135 | -199 | 2.472 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 844 | -292 | 1.345 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 128 | -136 | 2.060 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 90 | -268 | 3.993 |
HCCN | cyanomethylene | 5 | Π | 129 | -396 | -525 | -0.326 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 232 | -237 | 2.018 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 285 | 95 | 0.667 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -406 | -808 | -0.990 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 949 | -333 | 1.351 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 1047 | 417 | 0.602 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1033 | 419 | 0.594 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 412 | 147 | 0.643 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 47 | -35 | 1.741 |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 405 | 164 | 0.595 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 328 | 123 | 0.626 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 607 | 193 | 0.682 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 226 | 117 | 0.482 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 795 | -409 | 1.514 | |
SiN | Silicon nitride | 1 | Σ | 1138 | 780 | -359 | 1.460 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -309 | -505 | -0.636 | |
C3 | carbon trimer | 3 | Πu | 63 | 274 | 211 | 0.231 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 410 | -202 | 1.492 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 879 | -347 | 1.395 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 454 | -237 | 1.524 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1520 | -663 | 1.436 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2103 | 502 | 0.761 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 693 | -272 | 1.392 | |
C2H4O4 | Formic acid dimer | 17 | Bu | 3084 | 3491 | 407 | 0.883 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 191 | -77 | 1.400 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1084 | -359 | 1.331 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 628 | 214 | 0.659 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 395 | 193 | 0.510 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 474 | -311 | 1.657 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 210 | -349 | 2.656 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 385 | -277 | 1.720 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 161 | -75 | 1.466 | |
Cl3- | trichloride anion | 2 | Σu | 327 | -94 | -421 | -3.468 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 362 | -210 | 1.578 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 588 | 348 | 0.408 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 772 | -264 | 1.343 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 428 | -172 | 1.403 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 478 | 170 | 0.644 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 305 | -187 | 1.613 | |
F3- | trifluoride anion | 2 | Σu | 550 | -434 | -984 | -1.268 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 252 | -123 | 1.487 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3284 | 479 | 0.854 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 2 | -45 | 19.422 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 387 | -153 | 1.396 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2959 | 751 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2292 | 671 | 0.707 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 341 | -149 | 1.437 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 513 | -395 | 1.771 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 522 | -230 | 1.440 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 2232 | 705 | 0.684 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 473 | -319 | 1.675 | |
ONNO | NO dimer | 2 | A1 | 239 | 560 | 320 | 0.428 | |
ONNO | NO dimer | 3 | A1 | 135 | 390 | 256 | 0.344 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -123 | -240 | -0.948 |
ONNO | NO dimer | 6 | B2 | 429 | 875 | 445 | 0.491 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 167 | 67 | 0.598 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 684 | 278 | 0.594 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 816 | -282 | 1.345 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 711 | 331 | 0.535 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 669 | -341 | 1.510 |