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/aug-cc-pVTZ
Calculated values were scaled by 0.9591.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 176 | 63 | 0.643 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.291 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 96 | -41 | 1.434 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 159 | -100 | 1.625 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 70 | -23 | 1.335 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 200 | -62 | 1.311 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -421 | -505 | -0.200 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 206 | -83 | 1.401 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 131 | -41 | 1.310 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 217 | -59 | 1.271 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 46 | -64 | 2.392 |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 105 | -28 | 1.264 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 109 | -79 | 1.720 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 45 | 18 | 0.598 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 166 | 107 | 0.355 | |
C5H12 | Pentane | 23 | A2 | 131 | 99 | -32 | 1.317 | |
C4H8O | Furan, tetrahydro- | 33 | B | 137 | 53 | -84 | 2.587 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 39 | -21 | 1.527 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 702 | 503 | 0.284 |
C4H8 | cyclobutane | 16 | B2 | 625 | 485 | -140 | 1.288 | |
C2H2N2S | 1,3,4-Thiadiazole | 4 | A1 | 1224 | 956 | -268 | 1.281 | |
C2H2N2S | 1,3,4-Thiadiazole | 6 | A1 | 894 | 598 | -296 | 1.494 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 111 | -129 | 2.167 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 991 | -400 | 1.404 | |
C3H6O | Oxetane | 18 | B1 | 90 | -42 | -132 | -2.117 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -71 | -295 | -3.168 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 669 | -2410 | 4.601 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.470 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 99 | -232 | 3.330 |
HCCCHO | 2-propynal | 9 | A' | 261 | 203 | -58 | 1.287 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 740 | -256 | 1.346 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 299 | -151 | 1.505 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 215 | -85 | 1.392 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 273 | -77 | 1.281 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 581 | -166 | 1.285 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 823 | 273 | 0.668 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 128 | -42 | 1.330 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 407 | 173 | 0.575 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 865 | -271 | 1.313 | |
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 | 104 | -254 | 3.455 |
HCCN | cyanomethylene | 5 | Π | 129 | -296 | -425 | -0.435 | |
HO2 | Hydroperoxy radical | 1 | A' | 3436 | 2268 | -1168 | 1.515 | |
HO2 | Hydroperoxy radical | 3 | A' | 1098 | 638 | -460 | 1.721 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.652 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 281 | -79 | 1.281 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 145 | -257 | 2.763 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 180 | -53 | 1.294 | |
S8 | Octasulfur | 8 | E2 | 152 | 232 | 80 | 0.656 | |
S8 | Octasulfur | 9 | E2 | 56 | 140 | 84 | 0.400 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 210 | -55 | 1.263 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 141 | 78 | 0.446 |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 495 | 215 | 0.566 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 153 | -43 | 1.279 | |
C3 | carbon trimer | 3 | Πu | 63 | 135 | 72 | 0.469 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 556 | 275 | 0.505 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1573 | -610 | 1.388 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2177 | 576 | 0.736 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 626 | -183 | 1.292 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 776 | 363 | 0.533 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 436 | 235 | 0.462 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 658 | -169 | 1.256 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 550 | -235 | 1.427 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 219 | -340 | 2.552 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 406 | -256 | 1.631 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 353 | 117 | 0.668 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 257 | -70 | 1.273 | |
NH2BHNH2 | diaminoborane | 17 | B2 | 1351 | 1055 | -296 | 1.280 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 593 | 353 | 0.405 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 784 | -252 | 1.322 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 462 | -138 | 1.300 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1045 | -364 | 1.348 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 561 | 182 | 0.676 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 470 | 162 | 0.655 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 287 | -205 | 1.713 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 257 | -119 | 1.462 | |
C4O4-- | squarate dianion | 5 | B1g | 1123 | 1527 | 404 | 0.735 | |
C4O4-- | squarate dianion | 6 | B1g | 294 | 600 | 306 | 0.490 | |
BrO3- | Bromate anion | 4 | E | 413 | 323 | -90 | 1.277 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 392 | -148 | 1.378 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 579 | 264 | 0.544 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2155 | 534 | 0.752 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 338 | -152 | 1.449 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 511 | -281 | 1.550 | |
ONNO | NO dimer | 2 | A1 | 239 | 353 | 114 | 0.678 | |
ONNO | NO dimer | 3 | A1 | 135 | 287 | 152 | 0.469 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 237 | 120 | 0.493 |
ONNO | NO dimer | 6 | B2 | 429 | 664 | 235 | 0.646 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 289 | -91 | 1.317 |