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
TPSSh/3-21G*
Calculated values were scaled by 0.9657.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 374 | 174 | 0.535 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 257 | -69 | 1.270 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 210 | -52 | 1.245 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 475 | -229 | 1.481 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 108 | -177 | 2.640 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 704 | -192 | 1.273 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 565 | -173 | 1.306 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 121 | -51 | 1.423 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 406 | -1036 | 3.549 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 807 | -344 | 1.426 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2935 | 1474 | 0.498 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2998 | 2034 | 0.322 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 292 | -86 | 1.293 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 100 | -88 | 1.885 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 193 | 66 | 0.658 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 226 | -63 | 1.279 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 12 | -48 | 5.051 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 713 | -175 | 1.245 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 729 | -196 | 1.268 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 17 | A | 247 | 197 | -50 | 1.252 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 978 | -413 | 1.422 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 759 | 256 | 0.663 | |
C3H6O | Oxetane | 18 | B1 | 90 | 68 | -21 | 1.312 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 937 | -291 | 1.310 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 148 | 87 | 0.411 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 523 | 299 | 0.429 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 685 | -2394 | 4.498 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 199 | -60 | 1.302 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 211 | -84 | 1.399 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 777 | -219 | 1.282 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 145 | -305 | 3.108 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 393 | 136 | 0.653 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 270 | -80 | 1.294 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 523 | -224 | 1.430 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 495 | -155 | 1.314 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 454 | -153 | 1.336 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 439 | 205 | 0.533 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 254 | -80 | 1.315 | |
HCCN | cyanomethylene | 4 | Π | 383 | 575 | 192 | 0.666 | |
HCCN | cyanomethylene | 5 | Π | 129 | 333 | 204 | 0.387 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 494 | -121 | 1.245 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 360 | -110 | 1.305 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 481 | -208 | 1.432 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 384 | -109 | 1.285 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.650 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 178 | -224 | 2.259 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 796 | -995 | 2.249 | |
HNO3 | Nitric acid | 7 | A' | 579 | 456 | -123 | 1.271 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 84 | -287 | 4.440 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1376 | -497 | 1.361 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 549 | -301 | 1.547 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 504 | -143 | 1.284 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 369 | -123 | 1.335 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 339 | 132 | 0.611 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1448 | -396 | 1.274 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 132 | 60 | 0.546 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 251 | -77 | 1.305 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 326 | -116 | 1.355 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2153 | -758 | 1.352 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 515 | -127 | 1.246 | |
O3 | Ozone | 2 | A1 | 705 | 539 | -166 | 1.308 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 617 | -173 | 1.281 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 320 | -98 | 1.307 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1252 | -366 | 1.292 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 784 | -320 | 1.408 | |
NHF2 | difluoramine | 4 | A' | 500 | 389 | -111 | 1.285 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 159 | -106 | 1.667 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 192 | 83 | 0.569 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 410 | 130 | 0.682 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 54 | -58 | 2.083 | |
C3 | carbon trimer | 3 | Πu | 63 | 140 | 77 | 0.451 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 573 | 292 | 0.490 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 513 | 159 | 0.689 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 165 | -51 | 1.309 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1604 | -579 | 1.361 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2219 | 618 | 0.722 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 389 | -565 | 2.451 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2067 | -882 | 1.426 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2337 | -602 | 1.258 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 422 | 154 | 0.635 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1221 | -360 | 1.294 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 560 | -225 | 1.402 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 247 | -312 | 2.261 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 388 | -274 | 1.705 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 367 | 131 | 0.644 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 285 | 153 | 0.464 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 605 | 365 | 0.397 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 790 | -246 | 1.311 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 448 | -152 | 1.338 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1079 | -330 | 1.306 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 459 | 151 | 0.671 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 284 | -208 | 1.735 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 631 | -159 | 1.252 | |
H2OH2O | water dimer | 6 | A' | 311 | 550 | 239 | 0.566 | |
H2OH2O | water dimer | 7 | A' | 143 | 296 | 153 | 0.483 | |
H2OH2O | water dimer | 8 | A' | 103 | 201 | 98 | 0.513 | |
H2OH2O | water dimer | 10 | A" | 523 | 866 | 343 | 0.604 | |
H2OH2O | water dimer | 11 | A" | 108 | 221 | 113 | 0.488 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 98 | -60 | 1.609 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 215 | -161 | 1.747 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 108 | 60 | 0.442 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 255 | -64 | 1.250 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 179 | -45 | 1.251 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 361 | -179 | 1.498 | |
C5H6 | Propellane | 9 | A2" | 615 | 480 | -135 | 1.280 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2150 | 529 | 0.754 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 309 | -181 | 1.587 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 450 | -343 | 1.762 | |
ONNO | NO dimer | 2 | A1 | 239 | 471 | 232 | 0.508 | |
ONNO | NO dimer | 3 | A1 | 135 | 301 | 167 | 0.446 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 224 | 107 | 0.521 |
ONNO | NO dimer | 5 | B2 | 1789 | 1369 | -420 | 1.307 | |
ONNO | NO dimer | 6 | B2 | 429 | 668 | 238 | 0.643 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1407 | -378 | 1.269 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 505 | 289 | 0.428 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 257 | -213 | 1.829 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 300 | -77 | 1.255 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 163 | 63 | 0.614 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 207 | -63 | 1.306 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1060 | -427 | 1.402 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 109 | -31 | 1.286 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 574 | 194 | 0.662 |