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/cc-pVDZ
Calculated values were scaled by 0.9582.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.651 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 184 | -56 | 1.306 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 92 | -45 | 1.486 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 326 | 126 | 0.614 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 192 | -70 | 1.362 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -365 | -449 | -0.230 |
CHONH2 | formamide | 12 | torsion | A" | 289 | -139 | -428 | -2.070 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 120 | -52 | 1.428 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 53 | -15 | 1.273 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 212 | -64 | 1.304 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 25 | -62 | 3.543 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 56 | -54 | 1.968 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.722 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 65 | 38 | 0.416 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 170 | 111 | 0.348 | |
C4H8O | Furan, tetrahydro- | 33 | B | 137 | 54 | -83 | 2.551 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 257 | -136 | 1.527 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 34 | -26 | 1.766 | |
C2H2N2S | 1,3,4-Thiadiazole | 4 | A1 | 1224 | 966 | -258 | 1.267 | |
C2H2N2S | 1,3,4-Thiadiazole | 6 | A1 | 894 | 598 | -296 | 1.496 | |
CH2NN | diazomethane | 6 | B1 | 406 | 302 | -104 | 1.344 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 663 | 255 | 0.616 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 106 | -134 | 2.271 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1012 | -379 | 1.374 | |
C3H6O | Oxetane | 18 | B1 | 90 | 38 | -52 | 2.378 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 87 | 26 | 0.697 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -255 | -479 | -0.880 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 658 | -2420 | 4.677 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.476 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 99 | -232 | 3.332 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 197 | -62 | 1.316 | |
HCCCHO | 2-propynal | 9 | A' | 261 | 193 | -68 | 1.349 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 731 | -265 | 1.362 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -188 | -638 | -2.388 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 174 | -126 | 1.722 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 258 | -92 | 1.358 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 593 | -154 | 1.261 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 270 | -102 | 1.377 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 811 | 261 | 0.678 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 423 | -183 | 1.433 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 441 | 207 | 0.531 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 864 | -272 | 1.315 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 151 | -113 | 1.746 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 101 | -257 | 3.539 |
HCCN | cyanomethylene | 5 | Π | 129 | -326 | -455 | -0.395 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.651 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 276 | -84 | 1.302 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -184 | -586 | -2.190 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 180 | -53 | 1.292 | |
HClO4 | perchloric acid | 12 | A" | 191 | 133 | -58 | 1.431 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 28 | -44 | 2.528 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 314 | -104 | 1.331 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 207 | -58 | 1.281 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 153 | 90 | 0.411 |
C3O | Tricarbon monoxide | 5 | Π | 109 | 172 | 63 | 0.635 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 533 | 253 | 0.526 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -68 | -264 | -2.907 | |
C3 | carbon trimer | 3 | Πu | 63 | 171 | 107 | 0.372 | |
B12H12-- | Dodecahydrododecaborate(2-) | 13 | Hg | 2475 | 547 | -1928 | 4.524 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 541 | 260 | 0.519 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1562 | -621 | 1.397 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2162 | 561 | 0.740 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 179 | -235 | 2.313 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 87 | -115 | 2.324 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 645 | -182 | 1.281 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 538 | -247 | 1.458 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 213 | -346 | 2.628 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 397 | -265 | 1.667 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 339 | 103 | 0.696 | |
NH2BHNH2 | diaminoborane | 12 | B1 | 422 | 294 | -128 | 1.437 | |
NH2BHNH2 | diaminoborane | 17 | B2 | 1351 | 1052 | -300 | 1.285 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 587 | 347 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 765 | -271 | 1.355 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 452 | -148 | 1.328 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1026 | -383 | 1.373 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 1862 | 1014 | 0.456 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 463 | 155 | 0.666 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 280 | -212 | 1.754 | |
H2OH2O | water dimer | 11 | A" | 108 | 173 | 65 | 0.623 | |
H2OH2O | water dimer | 12 | A" | 88 | 44 | -44 | 1.981 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 232 | -143 | 1.615 | |
C4O4-- | squarate dianion | 5 | B1g | 1123 | 1573 | 450 | 0.714 | |
C4O4-- | squarate dianion | 6 | B1g | 294 | 592 | 298 | 0.496 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 26 | -22 | 1.835 | |
BrO3- | Bromate anion | 4 | E | 413 | 310 | -103 | 1.331 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 389 | -151 | 1.389 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 568 | 253 | 0.554 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2973 | 765 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2153 | 532 | 0.753 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 328 | -162 | 1.492 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 512 | -280 | 1.546 | |
ONNO | NO dimer | 2 | A1 | 239 | 359 | 120 | 0.667 | |
ONNO | NO dimer | 3 | A1 | 135 | 312 | 177 | 0.432 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 249 | 132 | 0.469 |
ONNO | NO dimer | 6 | B2 | 429 | 658 | 229 | 0.652 | |
BrONO | Bromine nitrite | 4 | A' | 420 | 303 | -117 | 1.386 |