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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
B3LYP/3-21G*
Calculated values were scaled by 0.962.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 163 | 50 | 0.692 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 177 | -63 | 1.359 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 103 | -34 | 1.324 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 93 | -33 | 1.356 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 400 | 141 | 0.647 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 371 | 171 | 0.539 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -502 | -586 | -0.168 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 468 | -236 | 1.505 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 110 | -175 | 2.599 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 703 | -193 | 1.274 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 556 | -182 | 1.328 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 479 | 190 | 0.603 |
HNCO | Isocyanic acid | 4 | A' | 777 | 574 | -203 | 1.354 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 124 | -48 | 1.388 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 202 | -74 | 1.368 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 68 | -68 | 2.009 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 60 | -50 | 1.846 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 414 | -1028 | 3.486 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 809 | -552 | 1.683 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2930 | 1469 | 0.499 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2992 | 2028 | 0.322 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 300 | -77 | 1.256 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 101 | -88 | 1.872 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 68 | 41 | 0.399 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 174 | 115 | 0.340 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 198 | 71 | 0.643 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 58 | -72 | 2.239 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 25 | -35 | 2.440 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 34 | -31 | 1.908 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 218 | -70 | 1.320 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 115 | -139 | 2.207 |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 155 | -44 | 1.283 |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 735 | -190 | 1.259 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 699 | -184 | 1.264 | |
N2H4 | Hydrazine | 6 | A | 780 | 619 | -161 | 1.259 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 17 | -31 | 2.863 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 48 | -192 | 4.955 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 981 | -410 | 1.418 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 760 | 257 | 0.662 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 315 | 112 | 0.645 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3343 | 743 | 0.778 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.280 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 114 | -48 | 1.422 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 934 | -294 | 1.314 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 147 | 86 | 0.415 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 525 | 301 | 0.427 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 685 | -2394 | 4.497 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 301 | 164 | 0.455 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 81 | -21 | 1.259 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 81 | -21 | 1.259 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 200 | -59 | 1.297 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 224 | -71 | 1.317 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 775 | -221 | 1.286 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 206 | -244 | 2.187 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 909 | 405 | 0.554 | |
C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 687 | 215 | 0.687 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 408 | 151 | 0.629 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 273 | -77 | 1.282 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 220 | 76 | 0.654 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 346 | -110 | 1.319 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 576 | -181 | 1.315 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 519 | -228 | 1.440 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 493 | -157 | 1.318 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 129 | -41 | 1.318 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 474 | -132 | 1.278 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 416 | 182 | 0.563 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 218 | -116 | 1.534 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 863 | -273 | 1.316 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 147 | -117 | 1.792 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 98 | -260 | 3.655 |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 350 | 107 | 0.694 | |
HCCN | cyanomethylene | 4 | Π | 383 | 593 | 210 | 0.646 | |
HCCN | cyanomethylene | 5 | Π | 129 | 375 | 246 | 0.344 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 224 | -246 | 2.098 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 490 | -199 | 1.406 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 392 | -101 | 1.257 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 288 | 98 | 0.661 | |
NF2 | Difluoroamino radical | 2 | A1 | 573 | 453 | -120 | 1.266 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 233 | -169 | 1.726 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 243 | -580 | 3.387 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 488 | 155 | 0.683 | |
HClO4 | perchloric acid | 12 | A" | 191 | 85 | -106 | 2.236 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 738 | -1053 | 2.427 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 736 | -214 | 1.290 |
H2SO4 | Sulfuric acid | 8 | A | 224 | 154 | -70 | 1.450 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 217 | -70 | 1.324 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 217 | -70 | 1.324 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 76 | -295 | 4.895 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1408 | -465 | 1.331 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 557 | -293 | 1.526 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 935 | -275 | 1.294 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 162 | -40 | 1.248 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 908 | 294 | 0.676 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 383 | -109 | 1.286 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 344 | 137 | 0.601 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 259 | -83 | 1.321 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 133 | 61 | 0.543 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 342 | -100 | 1.292 | |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 368 | -93 | 1.253 | |
O3 | Ozone | 2 | A1 | 705 | 550 | -155 | 1.281 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 606 | -184 | 1.303 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 322 | -96 | 1.300 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1278 | -340 | 1.266 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 773 | -331 | 1.428 | |
NHF2 | difluoramine | 4 | A' | 500 | 401 | -99 | 1.248 | |
S8 | Octasulfur | 3 | B1 | 411 | 324 | -87 | 1.267 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 183 | -82 | 1.450 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 150 | 87 | 0.420 |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 306 | -81 | 1.267 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 195 | 86 | 0.558 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.692 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 71 | -41 | 1.570 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 157 | -39 | 1.252 | |
C3 | carbon trimer | 3 | Πu | 63 | 158 | 94 | 0.403 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 566 | 285 | 0.496 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 513 | 159 | 0.691 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 561 | -187 | 1.333 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 166 | -50 | 1.302 | |
NH2- | amino anion | 1 | A1 | 3122 | 2528 | -594 | 1.235 | |
NH2- | amino anion | 3 | B2 | 3190 | 2556 | -634 | 1.248 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1589 | -594 | 1.373 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2199 | 598 | 0.728 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 460 | -494 | 2.073 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2134 | -815 | 1.382 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2391 | -548 | 1.229 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 407 | 139 | 0.659 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 218 | -56 | 1.256 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1261 | -320 | 1.254 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 1084 | -403 | 1.372 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1084 | -359 | 1.331 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 550 | -235 | 1.427 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 234 | -325 | 2.388 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 398 | -264 | 1.664 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 369 | 133 | 0.639 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 290 | 158 | 0.455 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 611 | 371 | 0.393 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 782 | -254 | 1.325 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 443 | -157 | 1.354 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1076 | -333 | 1.309 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 367 | -92 | 1.249 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 451 | 143 | 0.682 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 282 | -210 | 1.745 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 631 | -159 | 1.252 | |
H2OH2O | water dimer | 6 | A' | 311 | 539 | 228 | 0.577 | |
H2OH2O | water dimer | 7 | A' | 143 | 288 | 145 | 0.496 | |
H2OH2O | water dimer | 8 | A' | 103 | 197 | 94 | 0.523 | |
H2OH2O | water dimer | 10 | A" | 523 | 857 | 334 | 0.610 | |
H2OH2O | water dimer | 11 | A" | 108 | 221 | 113 | 0.489 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 267 | 110 | 0.590 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 211 | -164 | 1.780 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 87 | 39 | 0.553 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 365 | -175 | 1.479 | |
C5H6 | Propellane | 9 | A2" | 615 | 470 | -145 | 1.308 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 352 | -98 | 1.278 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 634 | 319 | 0.497 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2963 | 755 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2185 | 564 | 0.742 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 321 | -169 | 1.528 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 448 | -344 | 1.767 | |
ONNO | NO dimer | 2 | A1 | 239 | 466 | 227 | 0.513 | |
ONNO | NO dimer | 3 | A1 | 135 | 301 | 166 | 0.447 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 223 | 106 | 0.524 |
ONNO | NO dimer | 5 | B2 | 1789 | 1394 | -395 | 1.283 | |
ONNO | NO dimer | 6 | B2 | 429 | 680 | 250 | 0.632 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 504 | 288 | 0.429 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 254 | -216 | 1.853 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 165 | 65 | 0.605 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 213 | -57 | 1.270 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1048 | -439 | 1.420 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1035 | -261 | 1.253 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 111 | -29 | 1.258 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 586 | 206 | 0.649 |