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**
Calculated values were scaled by 0.9026.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 209 | 64 | 0.693 |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 172 | 59 | 0.657 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 89 | -48 | 1.532 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 115 | -144 | 2.260 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 308 | 108 | 0.649 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 348 | 264 | 0.242 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 178 | -110 | 1.620 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 28 | -59 | 3.134 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.721 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 43 | 16 | 0.627 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 147 | 88 | 0.402 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 37 | -23 | 1.637 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 132 | -122 | 1.917 |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 369 | 115 | 0.688 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 589 | 181 | 0.693 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 119 | -121 | 2.014 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 998 | -393 | 1.394 | |
C6H4 | Benzyne | 24 | B2 | 472 | 283 | -189 | 1.670 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3474 | 874 | 0.748 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 51 | -111 | 3.184 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 555 | 331 | 0.404 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 711 | -2368 | 4.331 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.475 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 412 | 142 | 0.656 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -188 | -638 | -2.396 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 525 | -198 | 1.377 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 211 | -89 | 1.420 |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 122 | -49 | 1.406 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 838 | 289 | 0.655 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 306 | -300 | 1.982 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 747 | 265 | 0.645 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 366 | 132 | 0.640 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 175 | -160 | 1.915 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 126 | -138 | 2.100 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 88 | -270 | 4.056 |
HCCN | cyanomethylene | 5 | Π | 129 | -394 | -523 | -0.327 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 301 | -168 | 1.557 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 293 | 103 | 0.648 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -309 | -711 | -1.299 | |
HCP+ | Phosphaethyne cation | 3 | Π | 718 | 535 | -182 | 1.341 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 1033 | 403 | 0.610 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1025 | 411 | 0.599 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 325 | 118 | 0.637 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 416 | 151 | 0.637 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 59 | -23 | 1.385 |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 405 | 164 | 0.595 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 337 | 132 | 0.609 | |
N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 620 | 206 | 0.668 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 104 | 41 | 0.607 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 416 | 136 | 0.673 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 807 | -397 | 1.492 | |
SiN | Silicon nitride | 1 | Σ | 1138 | 826 | -313 | 1.379 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 539 | -463 | 1.858 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -305 | -502 | -0.643 | |
C3 | carbon trimer | 3 | Πu | 63 | 138 | 75 | 0.460 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 423 | -188 | 1.445 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 125 | -63 | 1.503 |
CP | Carbon monophosphide | 1 | Σ | 1226 | 912 | -314 | 1.344 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 490 | -201 | 1.410 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1539 | -644 | 1.418 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2129 | 528 | 0.752 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 705 | -250 | 1.354 | |
Br3- | tribromide anion | 2 | Σu | 214 | 128 | -86 | 1.666 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1075 | -368 | 1.342 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 645 | 231 | 0.642 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 409 | 208 | 0.492 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 485 | -300 | 1.619 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 208 | -351 | 2.689 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 393 | -269 | 1.684 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 43 | -284 | 7.578 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 382 | -190 | 1.496 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 192 | 60 | 0.688 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 589 | 349 | 0.407 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 441 | -159 | 1.361 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 486 | 178 | 0.634 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 313 | -179 | 1.571 | |
F3- | trifluoride anion | 2 | Σu | 550 | -268 | -818 | -2.052 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 268 | -108 | 1.402 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3278 | 473 | 0.856 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 337 | 290 | 0.142 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.377 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 585 | 270 | 0.539 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2952 | 744 | 0.748 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2342 | 721 | 0.692 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 345 | -145 | 1.421 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 474 | -434 | 1.917 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 529 | -223 | 1.422 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 421 | -371 | 1.882 | |
ONNO | NO dimer | 2 | A1 | 239 | 506 | 267 | 0.473 | |
ONNO | NO dimer | 3 | A1 | 135 | 399 | 264 | 0.337 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -37 | -154 | -3.121 |
ONNO | NO dimer | 6 | B2 | 429 | 883 | 454 | 0.486 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 685 | 279 | 0.593 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 713 | 333 | 0.533 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 672 | -338 | 1.502 |