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
MP3=FULL/6-31G*
Calculated values were scaled by 0.9383.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 167 | 54 | 0.675 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 187 | -53 | 1.281 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 91 | -46 | 1.508 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 323 | 123 | 0.620 |
C6H6 | Benzene | 8 | B2g | 703 | 535 | -168 | 1.314 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 308 | 94 | 0.696 |
C2H2 | Acetylene | 4 | Πg | 612 | 427 | -185 | 1.434 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3503 | 454 | 0.871 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2709 | 909 | 0.665 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -154 | -442 | -1.879 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 133 | -39 | 1.292 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 213 | -63 | 1.294 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 55 | -20 | 1.356 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 42 | -45 | 2.092 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 81 | -29 | 1.361 |
C10H8 | naphthalene | 27 | B2g | 770 | 428 | -342 | 1.798 | |
C6H4Cl2 | 1,4-dichlorobenzene | 16 | B2g | 687 | 532 | -155 | 1.291 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 412 | -1030 | 3.502 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.400 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2981 | 2710 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 105 | -83 | 1.784 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 43 | 16 | 0.628 |
C6H5Cl | chlorobenzene | 18 | B1 | 685 | 534 | -151 | 1.283 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 279 | -114 | 1.406 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.745 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 157 | -97 | 1.616 |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 345 | -374 | 2.086 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | 159 | -46 | 1.287 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 638 | 230 | 0.640 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 123 | -117 | 1.957 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1020 | -371 | 1.364 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3442 | 842 | 0.755 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 49 | -113 | 3.325 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 246 | -125 | 1.510 | |
C3H6O | Oxetane | 18 | B1 | 90 | -40 | -130 | -2.243 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 676 | -2403 | 4.555 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.477 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 91 | -240 | 3.637 |
C6H6 | Benzvalene | 10 | A1 | 996 | 748 | -248 | 1.332 | |
C6H10 | 2-Hexyne | 38 | A" | 392 | 282 | -110 | 1.390 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -124 | -574 | -3.642 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 258 | -79 | 1.307 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 196 | -104 | 1.527 |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1775 | 405 | 0.772 | |
CN | Cyano radical | 1 | Σ | 2042 | 2521 | 479 | 0.810 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2265 | 424 | 0.813 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 740 | 368 | 0.502 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 800 | 250 | 0.687 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 395 | -212 | 1.536 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 709 | 227 | 0.680 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 416 | 182 | 0.563 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 860 | -276 | 1.322 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 121 | -143 | 2.188 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 87 | -271 | 4.112 |
HCCN | cyanomethylene | 5 | Π | 129 | -438 | -567 | -0.294 | |
C6H6 | 2,4-Hexadiyne | 14 | E' | 353 | 252 | -101 | 1.399 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 298 | 108 | 0.638 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 272 | -88 | 1.323 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -183 | -585 | -2.198 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 252 | -81 | 1.323 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 174 | -59 | 1.339 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3649 | 1858 | 0.491 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2843 | 993 | 0.651 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1225 | 395 | 0.678 | |
O3 | Ozone | 3 | B2 | 1042 | 1693 | 651 | 0.616 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2952 | 1076 | 0.636 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 7998 | 6680 | 0.165 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | -1094 | -1844 | -0.685 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 13362 | 11744 | 0.121 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 133 | 70 | 0.474 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 417 | 137 | 0.672 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 483 | 150 | 0.689 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1792 | 791 | 0.559 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 86 | -26 | 1.298 | |
C3 | carbon trimer | 3 | Πu | 63 | 116 | 53 | 0.546 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 1964 | 738 | 0.624 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1568 | -615 | 1.393 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2169 | 568 | 0.738 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 2689 | 1469 | 0.454 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 1557 | 591 | 0.620 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1011 | 597 | 0.409 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 466 | 265 | 0.432 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 563 | -222 | 1.394 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 227 | -332 | 2.463 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 416 | -246 | 1.593 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 364 | 128 | 0.649 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 247 | -80 | 1.323 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 606 | 366 | 0.396 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 782 | -254 | 1.325 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1074 | -335 | 1.312 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 346 | -112 | 1.324 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 492 | 184 | 0.626 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 301 | -191 | 1.635 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 255 | -120 | 1.472 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 26 | -22 | 1.834 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.387 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 602 | 287 | 0.523 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2273 | 652 | 0.713 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 498 | -294 | 1.591 | |
ONNO | NO dimer | 3 | A1 | 135 | 248 | 113 | 0.542 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 231 | 114 | 0.507 |
ClONO | chlorine nitrite | 4 | A' | 406 | 605 | 199 | 0.671 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 92 | -120 | 2.307 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 591 | 211 | 0.643 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 763 | -247 | 1.324 |