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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
You are here: Calculated > Vibrations > Bad Calculations > Bad vib. Calc. vs exp. OR Resources > Bad Calculations > Vibrations > Bad vib. Calc. vs exp. |
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/aug-cc-pVDZ
Calculated values were scaled by 0.959.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3CONH2 | Acetamide | 20 | A | 259 | 89 | -170 | 2.904 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 299 | 99 | 0.669 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 195 | -67 | 1.340 | |
C6H6 | Benzene | 8 | B2g | 703 | 553 | -150 | 1.272 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -100 | -184 | -0.842 |
C2H2 | Acetylene | 4 | Πg | 612 | 391 | -221 | 1.563 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3784 | 734 | 0.806 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2789 | 989 | 0.645 | |
CH3CCH | propyne | 10 | E | 328 | 254 | -74 | 1.292 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 167 | -122 | 1.727 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 47 | -63 | 2.348 |
C6H4Cl2 | 1,2-dichlorobenzene | 14 | A2 | 695 | 522 | -173 | 1.332 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 533 | -154 | 1.289 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.264 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 408 | -1034 | 3.533 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.408 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3021 | 2750 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -81 | 1.757 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 132 | -35 | 1.261 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 307 | -86 | 1.282 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.530 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 447 | -272 | 1.610 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 644 | 236 | 0.634 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 125 | -115 | 1.922 |
C4H2 | Diacetylene | 7 | Πg | 482 | -626 | -1108 | -0.770 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 488 | -142 | 1.292 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 145 | -86 | 1.593 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 988 | -403 | 1.407 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 63 | -27 | 1.428 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3452 | 852 | 0.753 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 258 | -70 | 1.272 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 643 | -172 | 1.267 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 61 | -101 | 2.657 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 210 | -161 | 1.763 | |
C3H6O | Oxetane | 18 | B1 | 90 | -96 | -186 | -0.933 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 980 | -248 | 1.254 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -92 | -153 | -0.662 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -350 | -574 | -0.641 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 648 | -2431 | 4.753 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.471 | |
HCCCl | Chloroacetylene | 5 | Π | 326 | 244 | -82 | 1.336 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.300 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 75 | -111 | 2.468 |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 91 | -26 | 1.292 |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2732 | 548 | 0.799 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 725 | -271 | 1.375 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 262 | -188 | 1.715 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 220 | -117 | 1.530 | |
HCCCN | Cyanoacetylene | 7 | Π | 222 | 167 | -55 | 1.327 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 274 | -76 | 1.276 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.675 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 336 | -120 | 1.357 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 134 | -37 | 1.277 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1813 | 443 | 0.756 | |
CN | Cyano radical | 1 | Σ | 2042 | 2722 | 680 | 0.750 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2346 | 506 | 0.784 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 721 | 350 | 0.515 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 127 | -43 | 1.335 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 474 | -132 | 1.278 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 421 | 187 | 0.556 |
HCCN | cyanomethylene | 5 | Π | 129 | -548 | -677 | -0.235 | |
CCl3 | Trichloromethyl radical | 2 | A1 | 251 | 366 | 115 | 0.686 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.643 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 252 | -108 | 1.429 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -204 | -606 | -1.967 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2679 | 483 | 0.820 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 111 | -222 | 2.987 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3123 | 1332 | 0.573 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1391 | -482 | 1.346 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3186 | 1336 | 0.581 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 1716 | 506 | 0.705 | |
FOOF | Perfluoroperoxide | 3 | A | 360 | 255 | -105 | 1.412 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 138 | -64 | 1.468 |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1250 | 420 | 0.664 | |
O3 | Ozone | 3 | B2 | 1042 | 2189 | 1147 | 0.476 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3517 | 1641 | 0.533 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2394 | 776 | 0.676 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 160 | 97 | 0.393 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 83 | -26 | 1.312 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 400 | 120 | 0.700 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 561 | -194 | 1.345 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 1315 | 982 | 0.253 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2112 | 1111 | 0.474 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2244 | 1211 | 0.460 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -163 | -359 | -1.207 | |
C3 | carbon trimer | 3 | Πu | 63 | -47 | -110 | -1.361 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 1326 | 817 | 0.384 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -129 | -452 | -2.502 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 126 | -34 | 1.270 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1577 | -606 | 1.384 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2182 | 581 | 0.734 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 626 | -339 | 1.542 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 618 | -191 | 1.309 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2419 | 477 | 0.803 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1044 | 631 | 0.396 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 485 | 283 | 0.416 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 656 | -171 | 1.261 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 562 | -223 | 1.396 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 222 | -337 | 2.518 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 395 | -267 | 1.674 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 344 | 108 | 0.685 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 283 | -83 | 1.291 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 590 | 350 | 0.407 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 764 | -272 | 1.356 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 462 | -138 | 1.300 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1030 | -379 | 1.367 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 458 | 150 | 0.672 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 273 | -219 | 1.800 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2375 | 454 | 0.809 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 730 | -183 | 1.251 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 245 | -130 | 1.531 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 809 | -249 | 1.308 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 27 | -21 | 1.787 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 244 | -75 | 1.308 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 313 | -99 | 1.318 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.384 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 440 | -124 | 1.282 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2994 | 786 | 0.737 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2052 | 431 | 0.790 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 519 | -273 | 1.526 | |
ONNO | NO dimer | 3 | A1 | 135 | 305 | 171 | 0.441 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 271 | 154 | 0.431 |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 72 | -28 | 1.384 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 297 | -109 | 1.369 | |
BrONO | Bromine nitrite | 4 | A' | 391 | 293 | -99 | 1.337 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | -148 | -528 | -2.564 |