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=FULL/3-21G*
Calculated values were scaled by 0.948.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 362 | 162 | 0.552 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -253 | -337 | -0.332 |
C2H2 | Acetylene | 4 | Πg | 612 | 481 | -131 | 1.273 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3823 | 773 | 0.798 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2828 | 1028 | 0.637 | |
CH3CCH | propyne | 10 | E | 328 | 237 | -91 | 1.385 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 473 | -231 | 1.488 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 112 | -173 | 2.553 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 575 | -163 | 1.284 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 201 | -75 | 1.373 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 97 | -39 | 1.408 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 86 | -24 | 1.283 |
C10H8 | naphthalene | 27 | B2g | 770 | 529 | -241 | 1.455 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.488 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 802 | -559 | 1.697 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2922 | 1461 | 0.500 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2989 | 2025 | 0.322 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 93 | -95 | 2.019 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 69 | 42 | 0.394 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 168 | 109 | 0.351 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 192 | 65 | 0.660 |
C3F6 | hexafluoropropene | 21 | A" | 60 | -12 | -72 | -4.864 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 523 | -144 | 1.275 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 129 | -125 | 1.972 |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 700 | -225 | 1.322 | |
C2H2N4 | sym-tetrazine | 3 | Ag | 1009 | 792 | -217 | 1.273 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 664 | -219 | 1.330 | |
CH2NN | diazomethane | 6 | B1 | 406 | 251 | -155 | 1.616 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 70 | 22 | 0.687 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 94 | -146 | 2.563 |
C4H2 | Diacetylene | 7 | Πg | 482 | -693 | -1175 | -0.695 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 497 | -133 | 1.268 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 120 | -111 | 1.918 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 975 | -416 | 1.427 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 62 | -28 | 1.442 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3322 | 722 | 0.783 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 255 | -73 | 1.285 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 634 | -181 | 1.286 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 109 | -53 | 1.481 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 800 | -218 | 1.273 | |
C3H6O | Oxetane | 18 | B1 | 90 | 25 | -65 | 3.657 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 918 | -310 | 1.338 | |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -98 | -232 | -1.370 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 682 | -2396 | 4.512 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 296 | 159 | 0.462 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.282 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.282 |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 224 | -71 | 1.319 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 58 | -50 | 1.866 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 784 | -212 | 1.271 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 141 | -309 | 3.197 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 450 | 193 | 0.571 | |
FCN | Cyanogen fluoride | 3 | Π | 451 | 354 | -97 | 1.274 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 221 | 77 | 0.652 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 333 | -123 | 1.368 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 110 | -61 | 1.553 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 596 | -162 | 1.273 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 557 | -190 | 1.342 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 445 | -205 | 1.460 | |
CN | Cyano radical | 1 | Σ | 2042 | 2480 | 438 | 0.823 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 767 | 396 | 0.484 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 405 | -202 | 1.498 |
CNN | Diazocarbene | 3 | Π | 396 | 291 | -105 | 1.359 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 705 | 223 | 0.684 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 429 | 195 | 0.546 |
HCO | Formyl radical | 1 | A' | 2434 | 3017 | 583 | 0.807 | |
HCCN | cyanomethylene | 5 | Π | 129 | -392 | -521 | -0.329 | |
ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1344 | -456 | 1.339 | |
H2CCCCH2 | Butatriene | 10 | B2g | 544 | 209 | -335 | 2.601 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 226 | -104 | 1.462 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 468 | -147 | 1.315 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 506 | -183 | 1.362 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 257 | -83 | 1.324 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 298 | 108 | 0.638 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1020 | 317 | 0.689 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -159 | -561 | -2.527 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 221 | -602 | 3.716 | |
HClO4 | perchloric acid | 12 | A" | 191 | 114 | -77 | 1.675 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3824 | 2033 | 0.468 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 223 | -61 | 1.271 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 144 | -227 | 2.576 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1752 | -578 | 1.330 | |
N2 | Nitrogen diatomic | 1 | Σg | 1733 | 1311 | -422 | 1.322 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 914 | -642 | 1.702 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 667 | -1206 | 2.809 | |
HN3 | hydrogen azide | 4 | A' | 1151 | 879 | -272 | 1.309 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2914 | 1064 | 0.635 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 517 | -333 | 1.645 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 872 | -338 | 1.388 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 134 | -68 | 1.510 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 883 | 269 | 0.696 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 384 | -108 | 1.281 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 333 | 126 | 0.622 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 257 | -86 | 1.336 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1204 | -640 | 1.532 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 122 | 50 | 0.592 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1279 | 449 | 0.649 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 974 | -311 | 1.320 | |
N2O | Nitrous oxide | 3 | Π | 589 | 458 | -131 | 1.286 | |
O3 | Ozone | 3 | B2 | 1042 | 2954 | 1912 | 0.353 | |
NO | Nitric oxide | 1 | Σ | 1876 | 4212 | 2336 | 0.445 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1432 | -912 | 1.637 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 3025 | 1407 | 0.535 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1000 | -397 | 1.397 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 468 | -171 | 1.364 | |
N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1226 | -426 | 1.348 | |
N2O3 | Dinitrogen trioxide | 3 | A' | 1305 | 1027 | -278 | 1.270 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 106 | -99 | 1.941 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 187 | 124 | 0.336 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 417 | 137 | 0.671 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2165 | 1164 | 0.463 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 75 | -36 | 1.486 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1747 | 714 | 0.591 | |
C3 | carbon trimer | 3 | Πu | 63 | -129 | -192 | -0.493 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 785 | 276 | 0.648 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1859 | 859 | 0.538 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 2425 | 1098 | 0.547 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 524 | 171 | 0.674 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -239 | -562 | -1.354 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 90 | -70 | 1.770 | |
BrNO | Nitrosyl bromide | 1 | A' | 1799 | 1268 | -531 | 1.418 | |
NH2- | amino anion | 3 | B2 | 3190 | 2637 | -553 | 1.210 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1616 | -567 | 1.350 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2236 | 635 | 0.716 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 822 | -232 | 1.282 | |
HOClO | Chlorous acid | 4 | A | 592 | 463 | -128 | 1.277 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 342 | -613 | 2.794 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 994 | -507 | 1.510 | |
ClONO2 | Chlorine nitrate | 2 | A' | 1293 | 1014 | -279 | 1.275 | |
N2H2 | (E)-diazene | 3 | Ag | 1529 | 1085 | -444 | 1.409 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2595 | 653 | 0.748 | |
PN | Phosphorus mononitride | 1 | Σ | 1323 | 1045 | -278 | 1.266 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 561 | -224 | 1.400 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 251 | -308 | 2.224 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 429 | -233 | 1.545 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 363 | 127 | 0.651 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 274 | 142 | 0.482 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 622 | 382 | 0.386 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 769 | -267 | 1.348 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 440 | -160 | 1.363 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1089 | -320 | 1.294 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 460 | 152 | 0.669 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 287 | -205 | 1.715 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 619 | -294 | 1.475 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 485 | -147 | 1.303 | |
H2OH2O | water dimer | 6 | A' | 311 | 503 | 192 | 0.618 | |
H2OH2O | water dimer | 7 | A' | 143 | 266 | 123 | 0.538 | |
H2OH2O | water dimer | 8 | A' | 103 | 206 | 103 | 0.500 | |
H2OH2O | water dimer | 10 | A" | 523 | 806 | 283 | 0.649 | |
H2OH2O | water dimer | 11 | A" | 108 | 213 | 105 | 0.507 | |
H2OH2O | water dimer | 12 | A" | 88 | 131 | 43 | 0.673 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 124 | -34 | 1.274 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 216 | -159 | 1.734 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 704 | -354 | 1.502 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 370 | -170 | 1.461 | |
BrONO2 | Bromine nitrate | 2 | A' | 1288 | 998 | -290 | 1.291 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 575 | -153 | 1.267 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 596 | 281 | 0.528 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 78 | -411 | 6.230 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2958 | 750 | 0.746 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 583 | -325 | 1.559 | |
NNS | Nitrogen sulfide | 1 | Σ | 2048 | 1402 | -646 | 1.460 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 543 | -249 | 1.459 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1132 | -737 | 1.651 | |
ONNO | NO dimer | 2 | A1 | 239 | 463 | 224 | 0.517 | |
ONNO | NO dimer | 3 | A1 | 135 | 358 | 223 | 0.376 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 278 | 161 | 0.420 |
ONNO | NO dimer | 5 | B2 | 1789 | 1246 | -543 | 1.435 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1300 | -485 | 1.373 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 436 | 220 | 0.495 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 194 | -276 | 2.418 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 280 | -97 | 1.346 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1209 | -506 | 1.419 | |
BrONO | Bromine nitrite | 1 | A' | 1723 | 1211 | -512 | 1.423 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1153 | -587 | 1.509 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 109 | -31 | 1.283 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1110 | -587 | 1.529 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 760 | -250 | 1.328 |