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
MP2/Def2TZVPP
Calculated values were scaled by 0.9515.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 167 | 54 | 0.678 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 184 | -56 | 1.303 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 93 | -44 | 1.473 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 163 | -96 | 1.591 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 72 | -21 | 1.294 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 290 | 90 | 0.690 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -143 | -228 | -0.586 |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3570 | 520 | 0.854 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2723 | 923 | 0.661 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 495 | -209 | 1.422 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.462 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 704 | -192 | 1.273 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 102 | -186 | 2.818 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 217 | -59 | 1.271 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -28 | -115 | -3.110 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 43 | -67 | 2.584 |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 85 | -24 | 1.279 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -81 | 1.761 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 55 | 28 | 0.492 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 164 | 105 | 0.359 | |
C5H12 | Pentane | 23 | A2 | 131 | 98 | -33 | 1.336 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 277 | -116 | 1.417 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 37 | -23 | 1.629 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 174 | -80 | 1.460 |
CH2NN | diazomethane | 6 | B1 | 406 | 82 | -324 | 4.929 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 485 | -234 | 1.482 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 627 | 219 | 0.651 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 112 | -128 | 2.144 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1008 | -383 | 1.380 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3452 | 852 | 0.753 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 258 | -70 | 1.274 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 640 | -175 | 1.274 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 57 | -105 | 2.824 | |
C3H6O | Oxetane | 18 | B1 | 90 | -69 | -159 | -1.306 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -297 | -521 | -0.754 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 667 | -2412 | 4.619 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.475 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 97 | -234 | 3.413 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 202 | -57 | 1.282 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2737 | 553 | 0.798 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 240 | -210 | 1.872 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 234 | -66 | 1.282 |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1805 | 435 | 0.759 | |
CN | Cyano radical | 1 | Σ | 2042 | 2756 | 714 | 0.741 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2398 | 558 | 0.768 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 793 | 422 | 0.468 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 804 | 254 | 0.684 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 126 | -44 | 1.348 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 463 | -143 | 1.309 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 417 | 183 | 0.562 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 859 | -277 | 1.322 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 138 | -126 | 1.915 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 95 | -263 | 3.749 |
HCCN | cyanomethylene | 5 | Π | 129 | -471 | -600 | -0.274 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1024 | 321 | 0.687 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 266 | -94 | 1.352 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 75 | -327 | 5.386 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2691 | 496 | 0.816 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 261 | -562 | 3.153 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 183 | -50 | 1.274 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3267 | 1476 | 0.548 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1419 | -454 | 1.320 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3150 | 1300 | 0.587 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 39 | -33 | 1.866 | |
O3 | Ozone | 3 | B2 | 1042 | 2134 | 1092 | 0.488 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 1520 | 410 | 0.730 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3150 | 1274 | 0.595 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 4508 | 2890 | 0.359 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 191 | -74 | 1.390 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 155 | 92 | 0.405 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 158 | 49 | 0.691 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 416 | 136 | 0.673 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 590 | -165 | 1.279 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 859 | 526 | 0.387 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2061 | 1059 | 0.486 | |
GaP | Gallium monophosphide | 1 | Σ | 284 | 511 | 227 | 0.555 | |
C3 | carbon trimer | 3 | Πu | 63 | 172 | 109 | 0.369 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 980 | 471 | 0.519 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 160 | -56 | 1.353 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1587 | -596 | 1.376 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2195 | 594 | 0.729 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 569 | -397 | 1.697 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 2000 | 513 | 0.744 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 1201 | 361 | 0.699 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2383 | 441 | 0.815 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1048 | 634 | 0.395 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 473 | 272 | 0.426 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 570 | -215 | 1.378 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 219 | -340 | 2.558 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 403 | -259 | 1.641 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 352 | 116 | 0.670 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 589 | 349 | 0.407 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.334 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 469 | -131 | 1.279 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1034 | -375 | 1.363 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 486 | 178 | 0.633 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 293 | -199 | 1.677 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2353 | 431 | 0.817 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 266 | -109 | 1.409 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 31 | -17 | 1.530 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 397 | -143 | 1.359 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 580 | 265 | 0.543 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2975 | 767 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2071 | 450 | 0.783 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 510 | -282 | 1.553 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 471 | 255 | 0.459 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 223 | -247 | 2.106 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 289 | -117 | 1.406 | |
BrONO | Bromine nitrite | 4 | A' | 420 | 308 | -112 | 1.364 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 156 | -224 | 2.431 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 198 | -102 | 1.516 |