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
HSEh1PBE/3-21G
Calculated values were scaled by 0.9633.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 163 | 50 | 0.693 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 179 | -61 | 1.343 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 106 | -31 | 1.291 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 96 | -30 | 1.310 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 404 | 145 | 0.641 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 372 | 172 | 0.538 |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 296 | -86 | 1.291 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 226 | -107 | 1.472 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 392 | -104 | 1.267 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 195 | -131 | 1.671 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 273 | -123 | 1.452 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 168 | -94 | 1.559 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 311 | -154 | 1.494 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 469 | -235 | 1.502 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.458 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 578 | -160 | 1.278 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 503 | 215 | 0.574 |
HNCO | Isocyanic acid | 4 | A' | 777 | 582 | -195 | 1.334 | |
HNCO | Isocyanic acid | 5 | A' | 577 | 433 | -144 | 1.333 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 96 | -76 | 1.790 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 202 | -74 | 1.366 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -14 | -101 | -6.056 |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 75 | -61 | 1.810 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 66 | -44 | 1.678 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 421 | -1021 | 3.427 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 825 | -326 | 1.395 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2952 | 1491 | 0.495 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3024 | 2060 | 0.319 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 301 | -76 | 1.253 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 101 | -87 | 1.857 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 69 | 42 | 0.392 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 170 | 111 | 0.347 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 198 | 71 | 0.641 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 80 | -50 | 1.620 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 19 | -41 | 3.147 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 26 | -39 | 2.524 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 224 | -64 | 1.288 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 128 | -126 | 1.984 |
N2H4 | Hydrazine | 6 | A | 780 | 605 | -175 | 1.289 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 24 | -24 | 2.007 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 54 | -186 | 4.435 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1009 | -382 | 1.379 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 767 | 264 | 0.656 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 325 | 122 | 0.625 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3410 | 810 | 0.762 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.277 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 116 | -46 | 1.398 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 966 | -262 | 1.271 | |
C3O2 | Carbon suboxide | 6 | Πu | 550 | 787 | 237 | 0.699 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 148 | 87 | 0.412 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 537 | 313 | 0.417 |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -103 | -237 | -1.296 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 726 | -2353 | 4.241 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 304 | 167 | 0.451 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 79 | -23 | 1.285 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 79 | -23 | 1.285 |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 92 | -239 | 3.579 |
HCCBr | bromoacetylene | 5 | Π | 295 | 427 | 132 | 0.690 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 182 | -77 | 1.424 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 225 | -70 | 1.313 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 176 | -51 | 1.287 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 191 | -49 | 1.257 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 73 | -44 | 1.595 |
C6H6 | Benzvalene | 10 | A1 | 996 | 788 | -208 | 1.264 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 386 | 116 | 0.699 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 113 | -337 | 3.980 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 573 | 236 | 0.588 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 919 | 415 | 0.548 | |
C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 692 | 220 | 0.682 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 552 | -171 | 1.310 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -76 | -272 | -2.557 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 410 | 153 | 0.626 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 270 | -80 | 1.297 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 585 | -173 | 1.296 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 346 | -101 | 1.293 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 523 | -224 | 1.429 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 505 | -145 | 1.288 | |
HCCl | Chloromethylene | 3 | A' | 812 | 635 | -177 | 1.278 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 1000 | 450 | 0.550 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 481 | -126 | 1.262 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 434 | -181 | 1.417 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 364 | -161 | 1.444 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 237 | -110 | 1.465 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 407 | 173 | 0.575 |
ClCO | carbonyl monochloride | 2 | A' | 570 | 400 | -170 | 1.425 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 154 | -181 | 2.174 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 876 | -260 | 1.296 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 148 | -116 | 1.789 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 100 | -258 | 3.597 |
C6H8 | (Z)-hexa-1,3,5-triene | 35 | B2 | 479 | 689 | 210 | 0.695 | |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 350 | 107 | 0.693 | |
HCCN | cyanomethylene | 4 | Π | 383 | 593 | 210 | 0.646 | |
HCCN | cyanomethylene | 5 | Π | 129 | 362 | 233 | 0.356 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 397 | -147 | 1.369 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 261 | -124 | 1.475 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 269 | -119 | 1.443 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 362 | -177 | 1.491 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1192 | -310 | 1.260 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 386 | -167 | 1.431 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 624 | -154 | 1.246 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 541 | -148 | 1.272 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 397 | -136 | 1.342 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 339 | -154 | 1.454 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 240 | -78 | 1.324 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 297 | -132 | 1.446 | |
CCl | carbon monochloride | 1 | Σ | 866 | 653 | -213 | 1.326 | |
CCl+ | carbon monochloride cation | 1 | Σ | 1165 | 929 | -236 | 1.255 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -140 | -542 | -2.877 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 838 | -227 | 1.270 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 312 | -186 | 1.596 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1109 | -282 | 1.255 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 396 | -134 | 1.339 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 613 | 280 | 0.543 | |
C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 626 | 308 | 0.508 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 859 | -321 | 1.374 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 708 | -330 | 1.465 | |
HClO4 | perchloric acid | 5 | A' | 711 | 530 | -181 | 1.341 | |
HClO4 | perchloric acid | 6 | A' | 569 | 344 | -225 | 1.655 | |
HClO4 | perchloric acid | 7 | A' | 548 | 323 | -225 | 1.697 | |
HClO4 | perchloric acid | 8 | A' | 405 | 218 | -187 | 1.857 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 863 | -379 | 1.438 | |
HClO4 | perchloric acid | 10 | A" | 576 | 352 | -224 | 1.638 | |
HClO4 | perchloric acid | 11 | A" | 408 | 244 | -164 | 1.673 | |
HClO4 | perchloric acid | 12 | A" | 191 | -213 | -404 | -0.896 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 732 | -329 | 1.449 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 557 | -158 | 1.283 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 328 | -221 | 1.674 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 886 | -429 | 1.484 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 351 | -238 | 1.677 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 229 | -176 | 1.769 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 124 | -149 | 2.198 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 701 | -1090 | 2.555 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 460 | -115 | 1.251 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 427 | -106 | 1.249 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 395 | -125 | 1.318 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 698 | -252 | 1.362 |
H2SO4 | Sulfuric acid | 5 | A | 548 | 411 | -137 | 1.332 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 256 | -122 | 1.477 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 153 | -71 | 1.460 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 382 | -176 | 1.460 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 363 | -143 | 1.393 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 200 | -88 | 1.439 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 200 | -88 | 1.439 |
SOCl2 | thionyl chloride | 2 | A' | 492 | 378 | -114 | 1.301 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 242 | -102 | 1.419 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 114 | -80 | 1.703 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 205 | -79 | 1.386 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 187 | -65 | 1.350 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 141 | -57 | 1.409 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 72 | -299 | 5.150 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1458 | -415 | 1.285 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 627 | -223 | 1.356 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 111 | -54 | 1.481 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 400 | -131 | 1.327 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 256 | -122 | 1.476 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 301 | -91 | 1.302 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 962 | -248 | 1.258 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 940 | 326 | 0.653 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 414 | -118 | 1.287 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 126 | -102 | 1.816 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 347 | -90 | 1.261 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 314 | -91 | 1.289 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 190 | -74 | 1.387 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 259 | -84 | 1.325 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 181 | -61 | 1.339 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 280 | -70 | 1.251 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 239 | -73 | 1.307 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 313 | -102 | 1.327 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 174 | -63 | 1.365 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 42 | -30 | 1.726 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 124 | -38 | 1.308 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 90 | -26 | 1.291 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 221 | -107 | 1.482 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 245 | -83 | 1.336 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 296 | -146 | 1.495 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 940 | -265 | 1.282 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 431 | -146 | 1.338 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 270 | -138 | 1.513 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 120 | -98 | 1.817 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 158 | -124 | 1.781 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 411 | -175 | 1.426 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 238 | -150 | 1.630 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1122 | -312 | 1.278 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 217 | -145 | 1.668 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 413 | -133 | 1.321 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 148 | -54 | 1.365 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 72 | -23 | 1.326 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 174 | -70 | 1.399 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 358 | -123 | 1.344 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 189 | -77 | 1.405 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 443 | -147 | 1.333 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 250 | -83 | 1.330 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 136 | -51 | 1.371 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 300 | -94 | 1.314 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 220 | -79 | 1.357 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 457 | -135 | 1.295 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 195 | -78 | 1.398 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 58 | -42 | 1.738 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 190 | -92 | 1.487 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 537 | -253 | 1.470 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 264 | -154 | 1.585 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 625 | -198 | 1.316 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 686 | -260 | 1.379 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 310 | -137 | 1.443 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 742 | -368 | 1.496 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 712 | -392 | 1.551 | |
S8 | Octasulfur | 2 | A1 | 218 | 160 | -58 | 1.360 | |
S8 | Octasulfur | 3 | B1 | 411 | 325 | -86 | 1.263 | |
S8 | Octasulfur | 4 | B2 | 243 | 177 | -66 | 1.374 | |
S8 | Octasulfur | 6 | E1 | 191 | 144 | -47 | 1.330 | |
S8 | Octasulfur | 8 | E2 | 152 | 112 | -40 | 1.353 | |
S8 | Octasulfur | 11 | E3 | 248 | 182 | -66 | 1.362 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 198 | -67 | 1.336 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 156 | 93 | 0.403 |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 145 | -63 | 1.431 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 425 | -110 | 1.260 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 355 | -199 | 1.561 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 350 | -175 | 1.500 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 218 | -169 | 1.775 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 195 | 86 | 0.559 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 76 | -35 | 1.462 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -136 | -332 | -1.443 | |
C3 | carbon trimer | 3 | Πu | 63 | 157 | 94 | 0.404 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 954 | -374 | 1.392 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 450 | -144 | 1.320 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 455 | 174 | 0.617 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 506 | 152 | 0.699 | |
P2H4 | Diphosphine | 7 | A | 169 | 130 | -39 | 1.295 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 63 | -16 | 1.256 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 322 | -95 | 1.296 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 114 | -42 | 1.368 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 369 | -113 | 1.305 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 268 | -68 | 1.254 | |
CuF | Copper monofluoride | 1 | Σ | 615 | 880 | 265 | 0.698 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 533 | -215 | 1.404 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 153 | -48 | 1.312 | |
B2Cl4 | Diboron tetrachloride | 1 | A1 | 1122 | 1820 | 698 | 0.617 | |
B2Cl4 | Diboron tetrachloride | 8 | E | 512 | 276 | -236 | 1.858 | |
B2Cl4 | Diboron tetrachloride | 9 | E | 104 | -109 | -213 | -0.952 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 386 | -229 | 1.593 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 181 | -120 | 1.667 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 138 | -45 | 1.324 |
FSSF | Difluorodisulfane | 6 | B | 320 | 210 | -110 | 1.520 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 399 | -118 | 1.295 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 231 | -60 | 1.258 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 135 | -81 | 1.602 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 126 | -35 | 1.274 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1535 | -648 | 1.422 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2124 | 523 | 0.754 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 674 | -188 | 1.278 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 448 | -154 | 1.344 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 285 | -119 | 1.416 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 338 | -166 | 1.492 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 398 | -194 | 1.489 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 286 | -155 | 1.540 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 159 | -114 | 1.722 | |
HSSSH | trisulfane | 5 | A' | 240 | 152 | -88 | 1.574 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 481 | -474 | 1.986 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | -284 | -917 | -2.227 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 117 | -36 | 1.303 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2037 | -912 | 1.448 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2310 | -628 | 1.272 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 439 | 171 | 0.610 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 451 | -145 | 1.322 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 423 | -109 | 1.258 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1262 | -319 | 1.253 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 454 | -123 | 1.270 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 1094 | -393 | 1.359 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 309 | -105 | 1.341 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 132 | -70 | 1.530 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 588 | -197 | 1.336 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 242 | -317 | 2.307 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 399 | -263 | 1.661 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 375 | 139 | 0.630 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 450 | -122 | 1.271 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 253 | 121 | 0.521 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 612 | 372 | 0.392 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 785 | -251 | 1.320 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 467 | -133 | 1.284 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1066 | -343 | 1.322 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 346 | -113 | 1.326 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 482 | -197 | 1.408 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 277 | -103 | 1.371 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 237 | -255 | 2.078 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 501 | -154 | 1.306 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 81 | -24 | 1.291 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 557 | -163 | 1.293 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 547 | -243 | 1.443 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 304 | -170 | 1.558 | |
H2OH2O | water dimer | 6 | A' | 311 | 551 | 240 | 0.565 | |
H2OH2O | water dimer | 7 | A' | 143 | 297 | 154 | 0.481 | |
H2OH2O | water dimer | 8 | A' | 103 | 204 | 101 | 0.504 | |
H2OH2O | water dimer | 10 | A" | 523 | 887 | 364 | 0.589 | |
H2OH2O | water dimer | 11 | A" | 108 | 225 | 117 | 0.481 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 219 | -156 | 1.712 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 854 | -368 | 1.430 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 327 | -155 | 1.475 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 200 | -119 | 1.591 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 139 | -85 | 1.614 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 322 | -177 | 1.552 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 262 | -150 | 1.571 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 188 | -96 | 1.514 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 341 | -199 | 1.582 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 486 | -176 | 1.363 | |
ClS2 | Sulfur chloride | 3 | A' | 196 | 155 | -41 | 1.262 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 638 | 323 | 0.494 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2987 | 779 | 0.739 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2217 | 596 | 0.731 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 322 | -168 | 1.522 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 439 | -353 | 1.804 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 510 | 294 | 0.424 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 249 | -221 | 1.885 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 530 | -169 | 1.318 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 179 | 79 | 0.560 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 424 | -128 | 1.303 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 190 | -87 | 1.456 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 212 | -58 | 1.272 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1091 | -396 | 1.363 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 874 | -422 | 1.484 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 703 | -394 | 1.560 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 373 | -165 | 1.444 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 605 | 225 | 0.628 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 872 | -330 | 1.379 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 562 | -448 | 1.798 |