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
B97D3/6-31+G**
Calculated values were scaled by 0.9828.
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 | 187 | -53 | 1.286 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 92 | -45 | 1.486 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 103 | -23 | 1.228 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 169 | -89 | 1.528 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 45 | -48 | 2.067 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 311 | 111 | 0.644 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 207 | -55 | 1.264 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 6 | torsion | A2 | 214 | 306 | 92 | 0.700 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -581 | -665 | -0.145 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 227 | -62 | 1.271 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 115 | -57 | 1.499 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 116 | -50 | 1.433 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 217 | -59 | 1.271 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 58 | -17 | 1.293 | |
CH3COCH2CH3 | 2-Butanone | 32 | torsion | A" | 106 | 85 | -21 | 1.248 |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -67 | -154 | -1.295 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -45 | -155 | -2.440 |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 982 | 518 | 0.472 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 95 | -27 | 1.287 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 87 | -21 | 1.247 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 71 | -20 | 1.289 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 107 | -82 | 1.765 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 10 | -17 | 2.835 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 164 | 105 | 0.360 | |
C5H12 | Pentane | 23 | A2 | 131 | 102 | -29 | 1.290 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 135 | -32 | 1.233 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 153 | -40 | 1.261 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 14 | -46 | 4.297 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 88 | -22 | 1.245 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 140 | -114 | 1.808 |
C2H4O3 | trioxolane124 | 21 | B | 193 | 157 | -36 | 1.228 | |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 344 | -77 | 1.223 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 150 | -104 | 1.689 | |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 492 | -122 | 1.248 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 34 | -14 | 1.411 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 108 | -132 | 2.227 |
CH(CN)3 | tricyanomethane | 12 | E | 149 | 122 | -27 | 1.221 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 967 | -424 | 1.438 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 69 | -21 | 1.302 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 313 | 110 | 0.649 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3475 | 875 | 0.748 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 260 | -68 | 1.263 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 783 | -201 | 1.257 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 652 | -163 | 1.250 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 609 | -136 | 1.222 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 57 | -105 | 2.856 | |
C3H6O | Oxetane | 18 | B1 | 90 | -21 | -111 | -4.210 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 979 | -249 | 1.255 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 160 | 99 | 0.382 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -166 | -391 | -1.347 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 199 | -49 | 1.245 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 657 | -2421 | 4.683 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.470 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 77 | -25 | 1.316 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 77 | -25 | 1.316 |
C5H8 | 1,4-Pentadiene | 31 | B | 721 | 585 | -136 | 1.232 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 94 | -237 | 3.531 |
HCCBr | bromoacetylene | 5 | Π | 295 | 445 | 150 | 0.662 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 151 | -35 | 1.229 |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.344 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 195 | -75 | 1.385 | |
C6H10 | 2-Hexyne | 25 | A' | 115 | 92 | -23 | 1.255 | |
C6H10 | 2-Hexyne | 41 | A" | 88 | 70 | -18 | 1.264 | |
C3H7N | Cyclopropylamine | 12 | A' | 989 | 808 | -181 | 1.224 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 204 | -246 | 2.204 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 236 | -101 | 1.427 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 185 | -115 | 1.621 |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 563 | -184 | 1.326 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 1065 | 694 | 0.349 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 128 | -42 | 1.330 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 424 | 190 | 0.551 |
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 | 145 | -119 | 1.819 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 95 | -263 | 3.751 |
HCCN | cyanomethylene | 5 | Π | 129 | -284 | -413 | -0.454 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 266 | -94 | 1.352 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 129 | -273 | 3.125 | |
HNC+ | hydrogen isocyanide cation | 3 | Π | 578 | 457 | -120 | 1.263 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 179 | -154 | 1.856 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 171 | -62 | 1.361 | |
HClO4 | perchloric acid | 7 | A' | 548 | 436 | -112 | 1.257 | |
HClO4 | perchloric acid | 8 | A' | 405 | 329 | -76 | 1.230 | |
HClO4 | perchloric acid | 11 | A" | 408 | 333 | -75 | 1.223 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 437 | -112 | 1.256 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 315 | -90 | 1.285 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1078 | -713 | 1.661 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 155 | -39 | 1.255 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 298 | -80 | 1.269 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 434 | -98 | 1.227 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 182 | -46 | 1.251 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 282 | -71 | 1.250 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 301 | 94 | 0.687 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 185 | -57 | 1.307 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 283 | -67 | 1.235 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 279 | -90 | 1.324 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 333 | -82 | 1.248 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 518 | -168 | 1.324 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 327 | -81 | 1.247 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 316 | -72 | 1.230 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 304 | -84 | 1.275 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 366 | -100 | 1.274 | |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 350 | -111 | 1.318 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 478 | -164 | 1.343 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 80 | -20 | 1.256 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 310 | -108 | 1.349 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 813 | -291 | 1.358 | |
S8 | Octasulfur | 3 | B1 | 411 | 274 | -137 | 1.498 | |
S8 | Octasulfur | 10 | E3 | 437 | 329 | -108 | 1.329 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 177 | -88 | 1.496 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 123 | 60 | 0.510 |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 433 | -102 | 1.236 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 425 | -129 | 1.302 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 420 | -104 | 1.248 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 293 | -94 | 1.322 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 185 | 76 | 0.591 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 89 | -23 | 1.257 | |
C2 | Carbon diatomic | 1 | Σg | 1827 | 1062 | -765 | 1.720 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 59 | -137 | 3.312 | |
C3 | carbon trimer | 3 | Πu | 63 | 129 | 66 | 0.492 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1144 | 394 | 0.656 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 505 | -148 | 1.292 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 323 | -95 | 1.294 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 487 | -108 | 1.221 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 540 | 259 | 0.520 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 188 | -62 | 1.332 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 325 | -79 | 1.244 | |
HSSSH | trisulfane | 5 | A' | 240 | 191 | -49 | 1.258 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 213 | -60 | 1.283 | |
H2O3 | Hydrogen trioxide | 8 | B | 776 | 634 | -142 | 1.224 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 630 | -180 | 1.285 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 258 | -69 | 1.266 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 607 | 367 | 0.395 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 772 | -264 | 1.341 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 475 | -125 | 1.263 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1045 | -364 | 1.348 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 371 | -87 | 1.235 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 449 | 141 | 0.686 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 277 | -215 | 1.777 | |
BrOBr | Bromine oxide | 3 | B2 | 629 | 510 | -119 | 1.233 | |
H2OH2O | water dimer | 8 | A' | 103 | 159 | 56 | 0.646 | |
H2OH2O | water dimer | 11 | A" | 108 | 170 | 62 | 0.634 | |
H2OH2O | water dimer | 12 | A" | 88 | 141 | 53 | 0.624 | |
F3- | trifluoride anion | 1 | Σg | 461 | 367 | -94 | 1.255 | |
F3- | trifluoride anion | 2 | Σu | 550 | 436 | -114 | 1.263 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 241 | -134 | 1.555 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 96 | 48 | 0.500 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 386 | -154 | 1.399 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 347 | -103 | 1.296 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 459 | -105 | 1.228 | |
ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 330 | -115 | 1.350 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 574 | 259 | 0.549 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 208 | -281 | 2.352 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2976 | 768 | 0.742 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2178 | 557 | 0.744 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 337 | -153 | 1.455 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 499 | -294 | 1.589 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 302 | -75 | 1.248 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 144 | 44 | 0.696 | |
ZnCN | Zinc monocyanide | 2 | Σ | 418 | 332 | -86 | 1.259 | |
BrONO | Bromine nitrite | 4 | A' | 420 | 315 | -105 | 1.332 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1039 | -257 | 1.247 | |
ZnCH2 | Zinc methylene | 3 | A1 | 514 | 404 | -110 | 1.271 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 307 | -73 | 1.238 |