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
B97D3/6-311G**
Calculated values were scaled by 0.9857.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 177 | 64 | 0.639 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.289 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 90 | -47 | 1.516 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 98 | -28 | 1.280 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 136 | -123 | 1.902 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 62 | -31 | 1.495 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 325 | 125 | 0.615 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 202 | -60 | 1.294 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -603 | -687 | -0.140 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 449 | -255 | 1.567 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 111 | -174 | 2.561 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 697 | -199 | 1.285 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 500 | -238 | 1.477 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 183 | -106 | 1.578 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 113 | -59 | 1.526 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 134 | -32 | 1.243 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 219 | -57 | 1.261 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 55 | -20 | 1.363 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -63 | -150 | -1.373 |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 103 | -33 | 1.318 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -32 | -142 | -3.411 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 51 | -15 | 1.285 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 95 | -27 | 1.283 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 88 | -21 | 1.233 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 105 | -28 | 1.266 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.713 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 49 | 22 | 0.552 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 169 | 110 | 0.350 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 92 | -38 | 1.410 |
C5H12 | Pentane | 23 | A2 | 131 | 101 | -30 | 1.292 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 317 | -76 | 1.240 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 154 | -39 | 1.257 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 17 | -43 | 3.471 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 232 | -56 | 1.242 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 90 | -20 | 1.228 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 138 | -116 | 1.843 |
C2H2N2O | Furazan | 15 | B2 | 888 | 724 | -164 | 1.227 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 146 | -108 | 1.736 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 61 | -14 | 1.238 |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 496 | -118 | 1.238 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 37 | -11 | 1.280 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 97 | -143 | 2.484 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 986 | -405 | 1.411 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 310 | 107 | 0.656 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3482 | 882 | 0.747 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 258 | -70 | 1.271 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 795 | -189 | 1.238 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 661 | -154 | 1.233 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 62 | -100 | 2.599 | |
C3H6O | Oxetane | 18 | B1 | 90 | 70 | -19 | 1.275 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 980 | -248 | 1.253 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -195 | -419 | -1.152 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 202 | -46 | 1.225 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 647 | -2432 | 4.760 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 293 | 156 | 0.467 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 76 | -26 | 1.341 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 76 | -26 | 1.341 |
C5H8 | 1,4-Pentadiene | 31 | B | 721 | 589 | -132 | 1.225 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 95 | -236 | 3.483 |
CH3ONO | Methyl nitrite | 9 | A' | 627 | 500 | -127 | 1.253 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 139 | -47 | 1.338 |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.345 | |
C6H10 | 2-Hexyne | 25 | A' | 115 | 92 | -23 | 1.252 | |
C6H10 | 2-Hexyne | 41 | A" | 88 | 70 | -18 | 1.257 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -132 | -582 | -3.402 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 255 | -82 | 1.323 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | -181 | -481 | -1.653 |
ZnO | zinc monoxide | 1 | Σ | 720 | 577 | -143 | 1.247 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 334 | -121 | 1.361 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 560 | -187 | 1.334 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 1003 | 632 | 0.370 |
C2H+ | Ethynyl cation | 2 | Σ | 1832 | 1290 | -542 | 1.420 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 441 | -109 | 1.247 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 133 | -37 | 1.274 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 482 | -125 | 1.259 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 441 | 207 | 0.531 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 869 | -267 | 1.307 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 146 | -118 | 1.807 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 95 | -263 | 3.750 |
HCCN | cyanomethylene | 5 | Π | 129 | -230 | -359 | -0.560 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 266 | -94 | 1.353 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -56 | -458 | -7.127 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 227 | -106 | 1.467 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 177 | -56 | 1.317 | |
HClO4 | perchloric acid | 7 | A' | 548 | 435 | -113 | 1.259 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 437 | -112 | 1.258 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 320 | -85 | 1.267 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1070 | -721 | 1.673 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 155 | -39 | 1.249 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 299 | -79 | 1.264 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 435 | -97 | 1.223 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 185 | -43 | 1.234 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 287 | -66 | 1.232 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 180 | -62 | 1.344 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 280 | -70 | 1.250 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 286 | -83 | 1.291 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 326 | -89 | 1.275 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 18 | -54 | 3.924 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 596 | -156 | 1.263 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 224 | -104 | 1.462 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 325 | -117 | 1.358 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 483 | -203 | 1.421 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 320 | -88 | 1.276 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 179 | -39 | 1.219 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 308 | -80 | 1.261 | |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 379 | -237 | 1.624 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 206 | -181 | 1.878 | |
BrOCl | Bromine hypochlorite | 1 | A' | 676 | 541 | -134 | 1.248 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 358 | -108 | 1.301 | |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 343 | -118 | 1.346 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 464 | -178 | 1.383 | |
PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 372 | -93 | 1.248 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 77 | -23 | 1.291 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 302 | -116 | 1.384 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 815 | -289 | 1.355 | |
S8 | Octasulfur | 3 | B1 | 411 | 241 | -170 | 1.705 | |
S8 | Octasulfur | 10 | E3 | 437 | 306 | -131 | 1.429 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 186 | -79 | 1.427 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 134 | 71 | 0.469 |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 417 | -118 | 1.283 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 426 | -127 | 1.299 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 421 | -104 | 1.247 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 293 | -94 | 1.322 | |
C2 | Carbon diatomic | 1 | Σg | 1827 | 1329 | -499 | 1.375 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 152 | -45 | 1.294 | |
C3 | carbon trimer | 3 | Πu | 63 | 33 | -31 | 1.948 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 254 | -69 | 1.272 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1233 | 483 | 0.608 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 494 | -159 | 1.321 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 322 | -97 | 1.300 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 458 | -136 | 1.297 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 529 | 248 | 0.531 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 194 | -56 | 1.292 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 334 | -75 | 1.224 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1561 | -622 | 1.398 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2160 | 559 | 0.741 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 319 | -85 | 1.267 | |
HSSSH | trisulfane | 8 | B | 480 | 377 | -103 | 1.273 | |
HSSSH | trisulfane | 5 | A' | 240 | 188 | -52 | 1.276 | |
HSSSH | trisulfane | 8 | A" | 480 | 379 | -101 | 1.268 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 215 | -58 | 1.270 | |
H2O3 | Hydrogen trioxide | 8 | B | 776 | 634 | -142 | 1.225 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 603 | -206 | 1.341 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 248 | -79 | 1.317 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 602 | 362 | 0.399 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 774 | -262 | 1.338 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 472 | -128 | 1.270 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1036 | -373 | 1.360 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 275 | -217 | 1.787 | |
BrOBr | Bromine oxide | 3 | B2 | 629 | 477 | -152 | 1.320 | |
H2OH2O | water dimer | 11 | A" | 108 | 174 | 66 | 0.620 | |
H2OH2O | water dimer | 12 | A" | 88 | -104 | -192 | -0.847 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 238 | -137 | 1.574 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 96 | 48 | 0.498 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 390 | -150 | 1.383 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 339 | -111 | 1.327 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 452 | -112 | 1.247 | |
ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 270 | -175 | 1.651 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 558 | 243 | 0.565 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 264 | -225 | 1.854 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2961 | 753 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2189 | 568 | 0.740 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.466 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 506 | -286 | 1.565 | |
ONNO | NO dimer | 2 | A1 | 239 | 377 | 137 | 0.636 | |
ONNO | NO dimer | 3 | A1 | 135 | 271 | 137 | 0.496 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 234 | 117 | 0.501 |
ONNO | NO dimer | 6 | B2 | 429 | 646 | 217 | 0.664 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 300 | -77 | 1.256 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 78 | -22 | 1.287 | |
ZnCN | Zinc monocyanide | 2 | Σ | 418 | 294 | -124 | 1.420 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 148 | -64 | 1.429 | |
BrONO | Bromine nitrite | 4 | A' | 420 | 288 | -132 | 1.458 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1039 | -257 | 1.247 | |
ZnCH2 | Zinc methylene | 3 | A1 | 514 | 352 | -161 | 1.458 |