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
MP2/6-31G(2df,p)
Calculated values were scaled by 0.9445.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 220 | 75 | 0.658 |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 163 | 50 | 0.692 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 183 | -57 | 1.312 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 96 | -41 | 1.432 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 317 | 117 | 0.631 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 206 | -56 | 1.271 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -91 | -175 | -0.929 |
C2H2 | Acetylene | 4 | Πg | 612 | 475 | -137 | 1.288 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3591 | 541 | 0.849 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2729 | 929 | 0.660 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -28 | -316 | -10.418 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 212 | -64 | 1.300 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 38 | -49 | 2.265 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 62 | -48 | 1.781 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 403 | -1039 | 3.575 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.410 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2930 | 1469 | 0.499 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3018 | 2747 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.740 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 58 | 31 | 0.469 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 166 | 107 | 0.355 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 306 | -87 | 1.286 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 38 | -22 | 1.596 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 175 | -79 | 1.454 |
CH2NN | diazomethane | 6 | B1 | 406 | 110 | -296 | 3.683 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 643 | 235 | 0.634 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 118 | -122 | 2.027 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1013 | -378 | 1.373 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3453 | 853 | 0.753 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.278 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.438 | |
C3H6O | Oxetane | 18 | B1 | 90 | -76 | -166 | -1.186 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -361 | -585 | -0.620 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 668 | -2411 | 4.612 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.481 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 202 | -57 | 1.283 | |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 2703 | 519 | 0.808 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 735 | -261 | 1.355 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 204 | -66 | 1.323 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -179 | -629 | -2.513 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 213 | -87 | 1.408 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 274 | -76 | 1.277 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 211 | 67 | 0.681 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 338 | -118 | 1.349 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 124 | -47 | 1.379 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1797 | 427 | 0.762 | |
CN | Cyano radical | 1 | Σ | 2042 | 2729 | 686 | 0.748 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2386 | 545 | 0.771 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 821 | 449 | 0.453 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 804 | 254 | 0.684 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 127 | -43 | 1.342 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 381 | -225 | 1.592 |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 693 | 211 | 0.695 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 431 | 197 | 0.543 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 853 | -283 | 1.332 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 140 | -124 | 1.886 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 96 | -262 | 3.729 |
HCCN | cyanomethylene | 5 | Π | 129 | -458 | -587 | -0.282 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 294 | 104 | 0.646 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1028 | 325 | 0.684 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 279 | -81 | 1.290 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -241 | -643 | -1.667 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 2663 | 468 | 0.824 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3718 | 1928 | 0.482 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1416 | -457 | 1.323 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3102 | 1252 | 0.596 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 133 | -59 | 1.446 | |
CaF2 | Calcium difluoride | 2 | A1 | 120 | 87 | -33 | 1.377 | |
O3 | Ozone | 3 | B2 | 1042 | 2090 | 1048 | 0.499 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3259 | 1383 | 0.576 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 3456 | 1838 | 0.468 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 191 | -74 | 1.387 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 169 | 106 | 0.374 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 156 | 47 | 0.697 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 450 | 170 | 0.622 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 816 | 483 | 0.408 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2057 | 1055 | 0.487 | |
C3 | carbon trimer | 3 | Πu | 63 | 212 | 148 | 0.300 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 923 | 414 | 0.551 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 907 | 296 | 0.674 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1587 | -596 | 1.376 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2196 | 595 | 0.729 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 386 | -246 | 1.639 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 708 | -258 | 1.365 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1069 | 656 | 0.387 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 479 | 278 | 0.420 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 569 | -216 | 1.379 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 222 | -337 | 2.515 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 401 | -261 | 1.651 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 351 | 115 | 0.672 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 589 | 349 | 0.408 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 773 | -263 | 1.340 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 467 | -133 | 1.286 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1036 | -373 | 1.360 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 484 | 176 | 0.637 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 287 | -205 | 1.714 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 2349 | 428 | 0.818 | |
H2OH2O | water dimer | 12 | A" | 88 | 38 | -50 | 2.293 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 264 | -112 | 1.424 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 322 | 274 | 0.149 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 456 | 172 | 0.622 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 391 | -149 | 1.381 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 581 | 266 | 0.542 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2971 | 763 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2074 | 453 | 0.782 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 510 | -282 | 1.553 | |
ONNO | NO dimer | 2 | A1 | 239 | 361 | 122 | 0.663 | |
ONNO | NO dimer | 3 | A1 | 135 | 333 | 198 | 0.404 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 278 | 161 | 0.420 |
ClONO | chlorine nitrite | 4 | A' | 406 | 311 | -95 | 1.305 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 115 | -97 | 1.841 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 285 | -95 | 1.336 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 200 | -100 | 1.499 |