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
B3LYP/STO-3G
Calculated values were scaled by 0.8924.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 168 | 55 | 0.675 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 177 | -63 | 1.357 | |
C4H10O | Ethoxy ethane | 27 | B1 | 245 | 182 | -63 | 1.350 | |
CH3COOH | Acetic acid | 11 | A' | 657 | 458 | -199 | 1.435 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 53 | -40 | 1.766 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 358 | 158 | 0.558 |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 241 | -92 | 1.384 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 733 | -280 | 1.381 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 517 | -186 | 1.359 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 257 | -239 | 1.926 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 197 | -97 | 1.495 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 179 | -147 | 1.822 | |
C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 926 | -343 | 1.371 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 246 | -150 | 1.607 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 86 | -176 | 3.032 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 499 | -272 | 1.546 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 245 | -220 | 1.898 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -244 | -328 | -0.344 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 481 | -223 | 1.463 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 119 | -166 | 2.391 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -331 | -620 | -0.872 |
HNCO | Isocyanic acid | 6 | A" | 656 | 462 | -195 | 1.422 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 92 | -80 | 1.877 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 195 | -81 | 1.416 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 18 | torsion | A" | 274 | 200 | -74 | 1.372 |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 112 | -54 | 1.477 |
CH3NO2 | Methane, nitro- | 8 | A' | 657 | 482 | -175 | 1.364 | |
CH3NO2 | Methane, nitro- | 9 | A' | 603 | 433 | -170 | 1.393 | |
CF3Cl | Methane, chlorotrifluoro- | 6 | E | 350 | 256 | -94 | 1.365 | |
CF4 | Carbon tetrafluoride | 2 | E | 435 | 316 | -119 | 1.378 | |
C3F8 | perfluoropropane | 7 | A1 | 383 | 283 | -100 | 1.351 | |
C3F8 | perfluoropropane | 8 | A1 | 318 | 227 | -91 | 1.402 | |
C3F8 | perfluoropropane | 9 | A1 | 151 | 91 | -60 | 1.655 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 146 | -130 | 1.892 | |
C3F8 | perfluoropropane | 19 | B1 | 219 | 132 | -87 | 1.664 | |
C3F8 | perfluoropropane | 26 | B2 | 337 | 244 | -93 | 1.383 | |
C3F8 | perfluoropropane | 27 | B2 | 276 | 180 | -96 | 1.530 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 83 | -53 | 1.632 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 43 | -67 | 2.577 |
CF2CCl2 | difluorodichloroethylene | 12 | B2 | 192 | 134 | -58 | 1.433 | |
C6H5NO2 | Nitrobenzene | 36 | B2 | 265 | 158 | -107 | 1.674 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 78 | -31 | 1.393 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | torsion | Au | 118 | 86 | -32 | 1.370 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 64 | -27 | 1.416 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 98 | -35 | 1.359 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 389 | -1053 | 3.704 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.408 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2983 | 1522 | 0.490 | |
CH3CH2CH2CH3 | Butane | 34 | Bu | 1009 | 3104 | 2095 | 0.325 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 86 | -37 | 1.425 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | torsion | Au | 123 | 90 | -33 | 1.374 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 82 | -43 | 1.529 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 77 | -111 | 2.444 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 62 | 35 | 0.436 |
CH2ClCHO | chloroacetaldehyde | 10 | A' | 226 | 165 | -61 | 1.368 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 104 | 45 | 0.566 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 82 | -48 | 1.592 |
CHSNH2 | thioformamide | 12 | A" | 393 | -288 | -681 | -1.365 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 128 | -65 | 1.502 |
C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 346 | -162 | 1.469 | |
C2F4 | Tetrafluoroethylene | 9 | B2u | 218 | 155 | -63 | 1.409 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 191 | -98 | 1.513 | |
C3F6 | hexafluoropropene | 14 | A' | 171 | 126 | -45 | 1.353 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 20 | -40 | 3.072 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 82 | -53 | 1.654 |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 198 | -90 | 1.453 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 435 | -232 | 1.534 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 35 | -219 | 7.347 |
C2H2O4 | Oxalic Acid | 7 | Ag | 405 | 193 | -212 | 2.095 | |
C2H2O4 | Oxalic Acid | 8 | Au | 664 | 1012 | 348 | 0.656 | |
C2H2O4 | Oxalic Acid | 9 | Au | 461 | 333 | -128 | 1.385 | |
C2H2O4 | Oxalic Acid | 13 | Bu | 3472 | 2568 | -904 | 1.352 | |
KCN | Potassium cyanide | 3 | A' | 139 | 238 | 99 | 0.584 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 68 | -131 | 2.942 |
C3H4N2 | 1H-Pyrazole | 21 | A" | 516 | 367 | -149 | 1.408 | |
CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 406 | -172 | 1.422 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 86 | -107 | 2.241 | |
C2H2N4 | sym-tetrazine | 5 | Au | 335 | 233 | -102 | 1.439 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 657 | -226 | 1.345 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 189 | -65 | 1.347 | |
CF2O | Carbonic difluoride | 4 | B1 | 774 | 554 | -220 | 1.397 | |
CF3CN | Acetonitrile, trifluoro- | 8 | E | 196 | 140 | -56 | 1.398 | |
CF3CHF2 | pentafluoroethane | 10 | A' | 364 | 267 | -97 | 1.363 | |
CF3CHF2 | pentafluoroethane | 11 | A' | 250 | 170 | -80 | 1.474 | |
CF3CHF2 | pentafluoroethane | 17 | A" | 208 | 136 | -72 | 1.528 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 17 | -58 | 4.479 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 9 | Au | 210 | 136 | -74 | 1.547 | |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 10 | Au | 82 | 16 | -66 | 5.221 | |
CFClCClF | trans-1,2-dichloro-1,2-difluoroethylene | 8 | Bg | 529 | 390 | -139 | 1.357 | |
CFClCClF | trans-1,2-dichloro-1,2-difluoroethylene | 12 | Bu | 175 | 129 | -46 | 1.355 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 585 | 177 | 0.697 |
CH3CHFCH3 | 2-Fluoropropane | 15 | A' | 262 | 185 | -77 | 1.419 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 155 | -88 | 1.570 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 6 | torsion | A2 | 225 | 116 | -109 | 1.938 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 18 | A | 117 | 43 | -74 | 2.704 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -8 | -56 | -5.659 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 45 | -195 | 5.382 |
C4H6O2 | 2,3-Butanedione | 30 | Bu | 250 | 172 | -78 | 1.456 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 991 | -400 | 1.403 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | torsion | A" | 129 | 95 | -34 | 1.352 |
CH2FCH2CH3 | 1-Fluoropropane | 27 | A | 141 | 100 | -41 | 1.409 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 115 | 54 | 0.532 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -355 | -579 | -0.631 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 171 | -77 | 1.450 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | 72 | -51 | 1.702 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 649 | -2430 | 4.744 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 266 | 129 | 0.515 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 67 | -35 | 1.526 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 67 | -35 | 1.526 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 166 | -93 | 1.556 | |
CH3NO3 | Methyl nitrate | 11 | A' | 578 | 424 | -154 | 1.362 | |
CH3NO3 | Methyl nitrate | 16 | A" | 758 | 483 | -275 | 1.568 | |
C2H4F2 | 1,2-difluoroethane | 10 | torsion | Au | 117 | 66 | -51 | 1.772 |
C2H4F2 | 1,2-difluoroethane | 10 | A | 147 | 92 | -55 | 1.606 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 73 | -44 | 1.611 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 82 | -56 | 1.675 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | A | 128 | 82 | -46 | 1.553 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 30 | -31 | 2.044 | |
CH2CHCH2F | Allyl Fluoride | 21 | torsion | A" | 164 | 121 | -43 | 1.352 |
CH2CHCH2F | Allyl Fluoride | 21 | A | 108 | 79 | -29 | 1.364 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -345 | -795 | -1.304 | |
GaAs | Gallium arsenide | 1 | Σ | 209 | 389 | 180 | 0.538 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 505 | -218 | 1.432 | |
GeO2 | Germanium dioxide | 2 | Σu | 1062 | 775 | -286 | 1.370 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 101 | -95 | 1.937 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 661 | 405 | 0.388 | |
ZnO | zinc monoxide | 1 | Σ | 720 | 1452 | 732 | 0.496 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 249 | -101 | 1.407 | |
CF3OH | trifluoromethanol | 6 | A' | 635 | 472 | -163 | 1.346 | |
CF3OH | trifluoromethanol | 8 | A' | 440 | 319 | -121 | 1.380 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 328 | -128 | 1.390 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 120 | -51 | 1.421 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 83 | -48 | 1.569 |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 554 | -193 | 1.349 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 382 | -268 | 1.703 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 381 | -147 | 1.387 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 106 | -64 | 1.597 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | -151 | -757 | -4.018 |
CF3+ | Trifluoromethyl cation | 2 | A2" | 809 | 545 | -264 | 1.484 | |
CNN | Diazocarbene | 3 | Π | 396 | 252 | -144 | 1.571 | |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 86 | -88 | 2.017 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 559 | -215 | 1.385 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 343 | -273 | 1.795 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 284 | -241 | 1.847 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 199 | -148 | 1.746 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 487 | 253 | 0.481 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 834 | -302 | 1.362 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 140 | -124 | 1.879 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 88 | -270 | 4.084 |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 817 | -452 | 1.554 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 599 | -249 | 1.417 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 249 | -295 | 2.182 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 182 | -203 | 2.121 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 183 | -205 | 2.118 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 636 | -249 | 1.392 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 235 | -304 | 2.295 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 924 | -578 | 1.626 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 267 | -286 | 2.071 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 543 | -235 | 1.432 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 503 | -186 | 1.371 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 256 | -277 | 2.086 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 230 | -263 | 2.147 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 184 | -134 | 1.728 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 238 | -191 | 1.799 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -415 | -817 | -0.970 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 231 | -592 | 3.565 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 364 | -153 | 1.421 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 934 | -428 | 1.458 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 698 | -367 | 1.526 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 149 | -349 | 3.346 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 891 | -500 | 1.562 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 246 | -284 | 2.157 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 875 | -432 | 1.494 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 588 | -592 | 2.005 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 526 | -512 | 1.973 | |
HClO4 | perchloric acid | 5 | A' | 711 | 390 | -321 | 1.825 | |
HClO4 | perchloric acid | 6 | A' | 569 | 172 | -397 | 3.318 | |
HClO4 | perchloric acid | 7 | A' | 548 | 162 | -386 | 3.377 | |
HClO4 | perchloric acid | 8 | A' | 405 | 131 | -274 | 3.097 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 588 | -654 | 2.111 | |
HClO4 | perchloric acid | 10 | A" | 576 | 172 | -404 | 3.344 | |
HClO4 | perchloric acid | 11 | A" | 408 | 132 | -276 | 3.094 | |
HClO4 | perchloric acid | 12 | A" | 191 | -71 | -262 | -2.675 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 533 | -528 | 1.992 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 418 | -297 | 1.709 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 163 | -386 | 3.373 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 598 | -717 | 2.198 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 173 | -416 | 3.411 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 128 | -277 | 3.171 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 98 | -174 | 2.777 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 619 | -1172 | 2.893 | |
NaH | sodium hydride | 1 | Σ | 1133 | 1796 | 663 | 0.631 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 604 | -212 | 1.350 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 375 | -200 | 1.533 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 339 | -194 | 1.571 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 77 | -97 | 2.246 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 328 | -192 | 1.586 | |
NH3+ | ammonia cation | 2 | A2" | 903 | 653 | -250 | 1.384 | |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 791 | -345 | 1.436 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 568 | -263 | 1.463 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 257 | -291 | 2.130 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 229 | -192 | 1.838 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 167 | -212 | 2.269 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 136 | -88 | 1.642 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 603 | -278 | 1.461 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 252 | -306 | 2.212 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 243 | -263 | 2.085 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 204 | -83 | 1.407 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 204 | -83 | 1.407 |
NaF | sodium fluoride | 1 | Σ | 529 | 769 | 240 | 0.688 | |
MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2100 | 528 | 0.749 | |
HNO3 | Nitric acid | 6 | A' | 647 | 460 | -187 | 1.406 | |
HNO3 | Nitric acid | 7 | A' | 579 | 376 | -203 | 1.541 | |
HNO3 | Nitric acid | 8 | A" | 762 | 487 | -275 | 1.565 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 119 | -75 | 1.633 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 104 | -267 | 3.582 |
HN3 | hydrogen azide | 5 | A' | 534 | 367 | -167 | 1.455 | |
HN3 | hydrogen azide | 6 | A" | 607 | 415 | -192 | 1.461 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 583 | -267 | 1.459 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 949 | -386 | 1.406 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 339 | -191 | 1.564 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 232 | -146 | 1.627 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 260 | -133 | 1.511 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 917 | 287 | 0.687 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 144 | -58 | 1.400 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1103 | 489 | 0.557 | |
GaF3 | Gallium trifluoride | 2 | A2" | 202 | 127 | -75 | 1.588 | |
GaF3 | Gallium trifluoride | 3 | E' | 745 | 374 | -371 | 1.992 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | -290 | -482 | -0.662 | |
GeF4 | Germanium tetrafluoride | 3 | T2 | 807 | 562 | -245 | 1.436 | |
GeF4 | Germanium tetrafluoride | 4 | T2 | 274 | 190 | -84 | 1.444 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 196 | -72 | 1.370 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 279 | -110 | 1.392 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 487 | -223 | 1.458 | |
IF5 | pentafluoroiodine | 2 | A1 | 616 | 432 | -184 | 1.425 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 165 | -111 | 1.668 | |
IF5 | pentafluoroiodine | 5 | B2 | 604 | 437 | -167 | 1.381 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 118 | -71 | 1.602 | |
SeF6 | Selenium hexafluoride | 1 | A1g | 707 | 518 | -189 | 1.365 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 273 | -164 | 1.602 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 246 | -159 | 1.646 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 170 | -94 | 1.552 | |
AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 206 | -91 | 1.443 | |
AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 261 | -111 | 1.426 | |
AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 57 | -66 | 2.164 | |
AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 282 | -104 | 1.370 | |
BrF3 | Bromine trifluoride | 4 | B1 | 242 | 165 | -77 | 1.469 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 904 | -339 | 1.375 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 804 | -346 | 1.431 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 625 | -271 | 1.433 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 578 | -245 | 1.425 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 255 | -307 | 2.203 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 252 | -299 | 2.185 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 239 | -279 | 2.165 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 231 | -178 | 1.767 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 172 | -218 | 2.270 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 161 | -105 | 1.650 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 215 | -88 | 1.410 | |
FNO3 | Fluorine nitrate | 8 | A" | 709 | 450 | -259 | 1.576 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 49 | -23 | 1.478 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 184 | -144 | 1.785 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 299 | -143 | 1.479 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 835 | -370 | 1.443 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 386 | -191 | 1.495 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 235 | -173 | 1.736 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 105 | -113 | 2.081 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 152 | -130 | 1.851 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 396 | -190 | 1.481 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 206 | -182 | 1.881 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 927 | -507 | 1.546 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 204 | -158 | 1.773 | |
NH2OH | hydroxylamine | 9 | torsion | A" | 386 | 191 | -195 | 2.019 |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2178 | -733 | 1.336 | |
N2O | Nitrous oxide | 3 | Π | 589 | 381 | -208 | 1.544 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 183 | -83 | 1.452 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 221 | -112 | 1.510 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 126 | -61 | 1.485 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 56 | -44 | 1.780 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 195 | -87 | 1.444 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 514 | -276 | 1.537 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 165 | -253 | 2.538 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 482 | -341 | 1.706 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 655 | -291 | 1.444 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 219 | -228 | 2.042 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 611 | -499 | 1.816 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | 553 | -197 | 1.355 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 356 | -283 | 1.793 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 675 | -429 | 1.636 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 61 | -21 | 1.346 |
N2O4 | Dinitrogen tetroxide | 6 | B1u | 755 | 542 | -213 | 1.393 | |
N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 440 | -217 | 1.492 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 70 | -195 | 3.789 | |
N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 354 | -126 | 1.355 | |
N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 264 | -161 | 1.609 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 118 | 55 | 0.536 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 322 | -232 | 1.720 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 313 | -211 | 1.675 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 181 | -207 | 2.144 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 169 | 60 | 0.644 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.691 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 1200 | 445 | 0.629 | |
NaO2 | Sodium superoxide | 2 | A1 | 391 | 629 | 238 | 0.621 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 503 | 170 | 0.661 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 183 | 72 | 0.609 | |
GaP | Gallium monophosphide | 1 | Σ | 284 | 476 | 192 | 0.596 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -224 | -420 | -0.877 | |
C3 | carbon trimer | 3 | Πu | 63 | 154 | 91 | 0.412 | |
Ga2H6 | digallane | 13 | B2u | 760 | 499 | -261 | 1.524 | |
Ga2H6 | digallane | 17 | B3u | 1273 | 858 | -415 | 1.483 | |
Ga2H6 | digallane | 18 | B3u | 671 | -757 | -1428 | -0.886 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 211 | -112 | 1.529 | |
NaLi | lithium sodium | 1 | Σ | 256 | 367 | 111 | 0.698 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 573 | 292 | 0.491 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 399 | 120 | 0.699 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 523 | 169 | 0.677 | |
ClNO2 | Nitryl chloride | 4 | B1 | 652 | 452 | -200 | 1.443 | |
P2H4 | Diphosphine | 7 | A | 169 | 125 | -44 | 1.347 | |
GaCl3 | Gallium trichloride | 3 | E' | 464 | 322 | -142 | 1.442 | |
GaCl3 | Gallium trichloride | 4 | E' | 131 | -43 | -174 | -3.063 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 288 | -130 | 1.450 |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 565 | 204 | 0.639 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 496 | 340 | 0.314 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 278 | -131 | 1.473 | |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1047 | -370 | 1.354 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 636 | -237 | 1.372 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 303 | -169 | 1.558 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 261 | -221 | 1.846 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 195 | -141 | 1.721 | |
CuF | Copper monofluoride | 1 | Σ | 615 | 935 | 320 | 0.657 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 215 | -86 | 1.402 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 113 | -70 | 1.617 |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 312 | -204 | 1.654 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 118 | -95 | 1.803 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 301 | -253 | 1.839 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 137 | -154 | 2.131 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 266 | -258 | 1.973 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 78 | -140 | 2.802 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 97 | -119 | 2.222 | |
XeF4 | Xenon tetrafluoride | 6 | Eu | 586 | 426 | -160 | 1.377 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | -41 | -202 | -3.905 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 146 | -89 | 1.606 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2431 | 830 | 0.659 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 384 | -218 | 1.568 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 276 | -128 | 1.465 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 286 | -218 | 1.761 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 330 | -262 | 1.794 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 252 | -189 | 1.752 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 154 | -119 | 1.775 | |
H3PO | Phosphine oxide | 6 | E | 853 | 588 | -265 | 1.452 | |
GaF | Gallium monofluoride | 1 | Σ | 616 | 1055 | 440 | 0.583 | |
MgH+ | magnesium monohydride cation | 1 | Σ | 1635 | 2067 | 433 | 0.791 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1968 | -981 | 1.498 | |
C2H4O4 | Formic acid dimer | 9 | Ag | 137 | 222 | 85 | 0.616 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 576 | 308 | 0.465 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 194 | -80 | 1.412 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 460 | -251 | 1.545 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 89 | -34 | 1.385 |
NH4 | Ammonium radical | 2 | E | 1581 | 894 | -687 | 1.769 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 319 | 118 | 0.631 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 504 | -281 | 1.558 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 204 | -355 | 2.734 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 376 | -286 | 1.759 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1020 | -352 | 1.345 | |
AlH4- | Aluminum tetrahydride anion | 3 | T2 | 1628 | 2051 | 424 | 0.794 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 611 | 371 | 0.393 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 389 | -211 | 1.544 | |
AlP | Aluminum monophosphide | 1 | Σ | 470 | 699 | 229 | 0.673 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 563 | 184 | 0.673 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 205 | -107 | 1.520 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 567 | -282 | 1.497 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 455 | 147 | 0.677 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 276 | -216 | 1.784 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 291 | -183 | 1.629 | |
H2OH2O | water dimer | 6 | A' | 311 | 561 | 250 | 0.554 | |
H2OH2O | water dimer | 7 | A' | 143 | 356 | 213 | 0.402 | |
H2OH2O | water dimer | 8 | A' | 103 | 300 | 197 | 0.344 | |
H2OH2O | water dimer | 10 | A" | 523 | 840 | 317 | 0.623 | |
H2OH2O | water dimer | 11 | A" | 108 | 341 | 233 | 0.317 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 424 | 267 | 0.372 | |
F3- | trifluoride anion | 2 | Σu | 550 | 831 | 281 | 0.662 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 139 | -236 | 2.693 | |
H3+ | hydrogen trimer cation | 2 | E' | 2521 | 1776 | -746 | 1.420 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 266 | 219 | 0.180 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 651 | -571 | 1.878 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 475 | -219 | 1.462 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 231 | -251 | 2.090 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 198 | -121 | 1.614 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 74 | -150 | 3.038 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 248 | -251 | 2.012 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 236 | -176 | 1.743 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 429 | 145 | 0.662 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 342 | -198 | 1.580 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 461 | -267 | 1.579 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 343 | -146 | 1.428 | |
NH2NN+ | hydrazoic acid, protonated | 9 | A" | 418 | 301 | -117 | 1.387 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2958 | 750 | 0.747 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2040 | 419 | 0.794 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 277 | -213 | 1.771 | |
H2COO | Dioxymethyl radical | 8 | A" | 848 | 588 | -260 | 1.442 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 425 | -367 | 1.864 | |
ONNO | NO dimer | 2 | A1 | 239 | 518 | 279 | 0.462 | |
ONNO | NO dimer | 3 | A1 | 135 | 265 | 131 | 0.507 | |
ONNO | NO dimer | 6 | B2 | 429 | 654 | 225 | 0.656 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 522 | 306 | 0.413 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 286 | -184 | 1.644 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 303 | -143 | 1.472 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 599 | 193 | 0.678 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 397 | 185 | 0.534 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 896 | -400 | 1.446 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 625 | -472 | 1.755 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 515 | -244 | 1.474 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 372 | -166 | 1.445 | |
ZnCH2 | Zinc methylene | 3 | A1 | 514 | 765 | 251 | 0.672 | |
ZnCH2 | Zinc methylene | 4 | B1 | 525 | 993 | 468 | 0.529 | |
ZnCH2 | Zinc methylene | 6 | B2 | 544 | 313 | -231 | 1.739 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 569 | 189 | 0.668 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 835 | -367 | 1.439 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 657 | -353 | 1.537 |