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
B2PLYP=FULLultrafine/6-31G*
Calculated values were scaled by 0.9487.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 210 | 65 | 0.690 |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 172 | 59 | 0.657 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 185 | -55 | 1.299 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 95 | -42 | 1.436 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 329 | 129 | 0.608 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 205 | -57 | 1.276 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -324 | -409 | -0.259 |
C2H2 | Acetylene | 4 | Πg | 612 | 468 | -144 | 1.307 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -68 | -357 | -4.239 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 121 | -51 | 1.421 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 131 | -35 | 1.266 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 210 | -66 | 1.316 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 32 | -55 | 2.684 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 58 | -52 | 1.901 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.719 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 40 | 13 | 0.675 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 156 | 97 | 0.378 | |
C4H8O | Furan, tetrahydro- | 33 | B | 137 | 40 | -97 | 3.406 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 291 | -102 | 1.350 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 31 | -29 | 1.932 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 150 | -104 | 1.695 |
C2H2N2S | 1,3,4-Thiadiazole | 4 | A1 | 1224 | 954 | -270 | 1.283 | |
C2H2N2S | 1,3,4-Thiadiazole | 6 | A1 | 894 | 598 | -296 | 1.496 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 422 | -297 | 1.703 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 608 | 200 | 0.671 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 110 | -130 | 2.179 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1008 | -383 | 1.380 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3436 | 836 | 0.757 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 258 | -70 | 1.269 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 776 | -208 | 1.267 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 61 | -101 | 2.660 | |
C3H6O | Oxetane | 18 | B1 | 90 | 22 | -68 | 4.175 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 118 | 57 | 0.516 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -170 | -394 | -1.317 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 669 | -2410 | 4.605 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.476 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 97 | -234 | 3.423 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 196 | -63 | 1.320 | |
HCCCHO | 2-propynal | 9 | A' | 261 | 201 | -60 | 1.298 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.344 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 198 | -72 | 1.361 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -184 | -634 | -2.447 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 252 | -85 | 1.335 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 617 | -292 | 1.473 | |
C4H6O | Cyclobutanone | 20 | B1 | 63 | -38 | -101 | -1.647 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 154 | -42 | 1.271 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | -101 | -401 | -2.972 |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 590 | -157 | 1.266 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 819 | 269 | 0.671 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 134 | -36 | 1.273 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 416 | -190 | 1.457 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 435 | 201 | 0.538 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 862 | -274 | 1.317 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 145 | -119 | 1.825 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 98 | -260 | 3.642 |
HCCN | cyanomethylene | 5 | Π | 129 | -372 | -501 | -0.346 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 295 | 105 | 0.643 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 276 | -84 | 1.305 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -152 | -554 | -2.647 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 228 | -105 | 1.462 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 172 | -61 | 1.357 | |
HClO4 | perchloric acid | 12 | A" | 191 | 150 | -41 | 1.271 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 339 | 132 | 0.611 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 327 | -91 | 1.279 | |
S8 | Octasulfur | 5 | E1 | 471 | 183 | -288 | 2.567 | |
S8 | Octasulfur | 7 | E2 | 475 | 236 | -239 | 2.015 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 208 | -57 | 1.275 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 147 | 84 | 0.428 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 181 | 72 | 0.602 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 510 | 230 | 0.549 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 140 | -56 | 1.400 | |
C3 | carbon trimer | 3 | Πu | 63 | 174 | 110 | 0.365 | |
B12H12-- | Dodecahydrododecaborate(2-) | 13 | Hg | 2475 | 553 | -1922 | 4.479 | |
Fe(CO)5 | Iron pentacarbonyl | 13 | E' | 474 | 372 | -102 | 1.274 | |
Fe(CO)5 | Iron pentacarbonyl | 15 | E' | 74 | 43 | -32 | 1.739 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1577 | -606 | 1.384 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2182 | 581 | 0.734 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 162 | -252 | 2.556 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 77 | -124 | 2.609 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 548 | -237 | 1.434 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 219 | -340 | 2.549 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 408 | -254 | 1.623 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 355 | 119 | 0.665 | |
NH2BHNH2 | diaminoborane | 12 | B1 | 422 | 321 | -101 | 1.317 | |
NH2BHNH2 | diaminoborane | 17 | B2 | 1351 | 1055 | -296 | 1.281 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 602 | 362 | 0.399 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 774 | -262 | 1.338 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 464 | -136 | 1.292 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1069 | -340 | 1.318 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 4748 | 3899 | 0.179 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 467 | 159 | 0.659 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 283 | -209 | 1.737 | |
H2OH2O | water dimer | 7 | A' | 143 | 217 | 74 | 0.658 | |
H2OH2O | water dimer | 11 | A" | 108 | 160 | 52 | 0.673 | |
H2OH2O | water dimer | 12 | A" | 88 | 41 | -47 | 2.138 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 251 | -125 | 1.497 | |
C4O4-- | squarate dianion | 5 | B1g | 1123 | 1571 | 448 | 0.715 | |
C4O4-- | squarate dianion | 6 | B1g | 294 | 588 | 294 | 0.500 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 26 | -21 | 1.809 | |
BrO3- | Bromate anion | 4 | E | 413 | 308 | -105 | 1.340 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 386 | -154 | 1.400 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 597 | 282 | 0.528 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2977 | 769 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2144 | 523 | 0.756 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 331 | -159 | 1.481 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 513 | -279 | 1.545 | |
ONNO | NO dimer | 2 | A1 | 239 | 346 | 107 | 0.691 | |
ONNO | NO dimer | 3 | A1 | 135 | 304 | 170 | 0.442 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 242 | 125 | 0.483 |
ONNO | NO dimer | 6 | B2 | 429 | 648 | 219 | 0.663 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 64 | -148 | 3.291 |