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
MP2/3-21G*
Calculated values were scaled by 0.9513.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 175 | -65 | 1.372 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 100 | -37 | 1.364 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 91 | -35 | 1.390 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 364 | 164 | 0.550 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -253 | -337 | -0.333 |
C2H2 | Acetylene | 4 | Πg | 612 | 484 | -128 | 1.265 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3835 | 785 | 0.795 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2838 | 1038 | 0.634 | |
CH3CCH | propyne | 10 | E | 328 | 234 | -94 | 1.399 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 474 | -230 | 1.485 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 112 | -173 | 2.545 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 575 | -163 | 1.283 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 202 | -74 | 1.368 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 67 | -20 | 1.290 |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 97 | -39 | 1.398 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 86 | -24 | 1.275 |
C10H8 | naphthalene | 27 | B2g | 770 | 527 | -243 | 1.461 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 415 | -1027 | 3.478 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 805 | -556 | 1.692 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2931 | 1470 | 0.498 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2999 | 2035 | 0.321 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 94 | -95 | 2.012 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 69 | 42 | 0.392 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 169 | 110 | 0.349 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 193 | 66 | 0.657 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 87 | -43 | 1.491 |
C3F6 | hexafluoropropene | 21 | A" | 60 | -12 | -72 | -4.870 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 224 | -64 | 1.286 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 525 | -142 | 1.271 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 126 | -128 | 2.021 |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 702 | -223 | 1.318 | |
C4H4N2 | Pyridazine | 8 | A1 | 964 | 755 | -209 | 1.277 | |
C2H2N4 | sym-tetrazine | 3 | Ag | 1009 | 795 | -214 | 1.270 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 666 | -217 | 1.326 | |
CH2NN | diazomethane | 6 | B1 | 406 | 250 | -156 | 1.625 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 70 | 22 | 0.688 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 94 | -146 | 2.565 |
C4H2 | Diacetylene | 7 | Πg | 482 | -704 | -1186 | -0.685 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 496 | -134 | 1.271 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 114 | -117 | 2.027 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 978 | -413 | 1.423 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 61 | -29 | 1.471 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3333 | 733 | 0.780 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.280 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 636 | -179 | 1.282 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 110 | -52 | 1.476 | |
CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 191 | -180 | 1.944 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 802 | -216 | 1.269 | |
C3H6O | Oxetane | 18 | B1 | 90 | 25 | -65 | 3.553 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 921 | -307 | 1.334 | |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -100 | -234 | -1.344 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 683 | -2396 | 4.507 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 297 | 160 | 0.461 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.279 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.279 |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 224 | -71 | 1.315 | |
CH3ONO | Methyl nitrite | 5 | A' | 1408 | 1116 | -292 | 1.262 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 62 | -46 | 1.751 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 786 | -210 | 1.267 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 135 | -315 | 3.339 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 729 | 225 | 0.692 | |
MgO | magnesium oxide | 1 | Σ | 775 | 1113 | 338 | 0.696 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 447 | 190 | 0.574 | |
FCN | Cyanogen fluoride | 3 | Π | 451 | 355 | -95 | 1.269 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 222 | 78 | 0.650 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 334 | -122 | 1.365 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 110 | -61 | 1.551 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 599 | -159 | 1.266 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 559 | -188 | 1.336 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 447 | -203 | 1.455 | |
CN | Cyano radical | 1 | Σ | 2042 | 2486 | 444 | 0.821 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 769 | 397 | 0.483 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 404 | -203 | 1.502 |
CNN | Diazocarbene | 3 | Π | 396 | 292 | -104 | 1.358 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 709 | 227 | 0.679 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 430 | 196 | 0.544 |
HCO | Formyl radical | 1 | A' | 2434 | 3030 | 595 | 0.804 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 843 | -293 | 1.348 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 119 | -145 | 2.217 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 85 | -273 | 4.216 |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 348 | 105 | 0.699 | |
HCCN | cyanomethylene | 5 | Π | 129 | -392 | -521 | -0.329 | |
ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1348 | -452 | 1.335 | |
H2CCCCH2 | Butatriene | 10 | B2g | 544 | 194 | -350 | 2.801 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 218 | -112 | 1.511 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 467 | -148 | 1.316 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 508 | -181 | 1.357 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 255 | -85 | 1.333 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 299 | 109 | 0.635 | |
CH2CHO | Vinyloxy radical | 10 | A" | 703 | 1023 | 320 | 0.687 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -166 | -568 | -2.421 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 222 | -601 | 3.704 | |
HClO4 | perchloric acid | 12 | A" | 191 | 114 | -77 | 1.672 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 3834 | 2043 | 0.467 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 225 | -59 | 1.263 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 144 | -227 | 2.568 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1757 | -573 | 1.326 | |
N2 | Nitrogen diatomic | 1 | Σg | 1733 | 1316 | -418 | 1.318 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 918 | -639 | 1.696 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 669 | -1204 | 2.799 | |
HNO2 | Nitrous acid | 2 | A' | 1700 | 1251 | -448 | 1.358 | |
HN3 | hydrogen azide | 4 | A' | 1151 | 882 | -268 | 1.304 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2924 | 1074 | 0.633 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 518 | -332 | 1.640 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 875 | -335 | 1.383 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 134 | -68 | 1.505 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 886 | 272 | 0.693 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 385 | -107 | 1.277 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 330 | 123 | 0.628 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 256 | -86 | 1.337 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1208 | -636 | 1.527 | |
FNO3 | Fluorine nitrate | 9 | torsion | A" | 152 | 113 | -39 | 1.344 |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 118 | 46 | 0.610 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 1285 | 455 | 0.646 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 977 | -308 | 1.315 | |
N2O | Nitrous oxide | 3 | Π | 589 | 459 | -130 | 1.282 | |
O3 | Ozone | 3 | B2 | 1042 | 2964 | 1922 | 0.352 | |
NO | Nitric oxide | 1 | Σ | 1876 | 4226 | 2350 | 0.444 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1437 | -907 | 1.631 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 3042 | 1424 | 0.532 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1003 | -393 | 1.392 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 471 | -168 | 1.357 | |
N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 992 | -269 | 1.272 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 123 | -142 | 2.150 | |
N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1230 | -422 | 1.343 | |
N2O3 | Dinitrogen trioxide | 3 | A' | 1305 | 1031 | -274 | 1.266 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 106 | -99 | 1.937 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 188 | 125 | 0.336 |
VO | Vanadium monoxide | 1 | Σ | 1002 | 2134 | 1133 | 0.469 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 75 | -36 | 1.480 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1753 | 720 | 0.589 | |
C3 | carbon trimer | 3 | Πu | 63 | -132 | -196 | -0.479 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 787 | 278 | 0.646 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1861 | 861 | 0.537 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 2428 | 1101 | 0.547 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 505 | 152 | 0.699 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -251 | -574 | -1.287 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 87 | -73 | 1.842 | |
BrNO | Nitrosyl bromide | 1 | A' | 1799 | 1274 | -526 | 1.413 | |
ClNO2 | Nitryl chloride | 1 | A1 | 1267 | 990 | -277 | 1.280 | |
ClNO2 | Nitryl chloride | 3 | A1 | 364 | 261 | -103 | 1.393 | |
NH2- | amino anion | 3 | B2 | 3190 | 2646 | -545 | 1.206 | |
N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 919 | -604 | 1.658 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1621 | -562 | 1.346 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2243 | 642 | 0.714 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 824 | -230 | 1.279 | |
HOClO | Chlorous acid | 4 | A | 592 | 465 | -126 | 1.272 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 340 | -614 | 2.806 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 997 | -504 | 1.505 | |
ClONO2 | Chlorine nitrate | 2 | A' | 1293 | 1017 | -275 | 1.271 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 5785 | 4298 | 0.257 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 1131 | 552 | 0.512 | |
N2H2 | (E)-diazene | 3 | Ag | 1529 | 1089 | -440 | 1.404 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2605 | 663 | 0.746 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 3261 | 1818 | 0.443 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 1041 | 627 | 0.398 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 404 | 203 | 0.499 | |
PN | Phosphorus mononitride | 1 | Σ | 1323 | 1048 | -275 | 1.262 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 562 | -223 | 1.397 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 252 | -307 | 2.221 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 430 | -232 | 1.540 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 363 | 127 | 0.650 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 268 | 136 | 0.492 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 624 | 384 | 0.385 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 771 | -265 | 1.344 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 441 | -159 | 1.361 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1093 | -316 | 1.289 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 463 | 155 | 0.665 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 288 | -204 | 1.707 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 621 | -292 | 1.471 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 485 | -147 | 1.302 | |
H2OH2O | water dimer | 6 | A' | 311 | 505 | 194 | 0.616 | |
H2OH2O | water dimer | 7 | A' | 143 | 267 | 124 | 0.536 | |
H2OH2O | water dimer | 8 | A' | 103 | 207 | 104 | 0.498 | |
H2OH2O | water dimer | 10 | A" | 523 | 808 | 285 | 0.647 | |
H2OH2O | water dimer | 11 | A" | 108 | 214 | 106 | 0.505 | |
H2OH2O | water dimer | 12 | A" | 88 | 131 | 43 | 0.672 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 218 | -157 | 1.720 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 706 | -352 | 1.499 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 21 | -27 | 2.270 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 371 | -169 | 1.455 | |
BrONO2 | Bromine nitrate | 2 | A' | 1288 | 1001 | -287 | 1.287 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 576 | -152 | 1.264 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 608 | 293 | 0.518 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 90 | -399 | 5.441 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2968 | 760 | 0.744 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 584 | -324 | 1.554 | |
NNS | Nitrogen sulfide | 1 | Σ | 2048 | 1404 | -644 | 1.459 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 548 | -244 | 1.446 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1135 | -733 | 1.645 | |
ONNO | NO dimer | 2 | A1 | 239 | 465 | 225 | 0.515 | |
ONNO | NO dimer | 3 | A1 | 135 | 359 | 224 | 0.375 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 279 | 162 | 0.419 |
ONNO | NO dimer | 5 | B2 | 1789 | 1251 | -538 | 1.430 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1306 | -479 | 1.367 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 437 | 221 | 0.494 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 195 | -275 | 2.414 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 281 | -96 | 1.340 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1213 | -502 | 1.414 | |
BrONO | Bromine nitrite | 1 | A' | 1723 | 1215 | -508 | 1.418 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1157 | -583 | 1.504 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 109 | -31 | 1.280 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1114 | -583 | 1.524 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 758 | -252 | 1.333 |