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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
mPW1PW91/STO-3G
Calculated values were scaled by 0.8789.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 163 | 50 | 0.692 | |
CH3COOH | Acetic acid | 11 | A' | 657 | 462 | -195 | 1.422 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 57 | -36 | 1.646 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 359 | 159 | 0.558 |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 243 | -90 | 1.371 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 734 | -279 | 1.380 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 263 | -233 | 1.884 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 202 | -92 | 1.452 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 183 | -143 | 1.783 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 252 | -144 | 1.570 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 97 | -165 | 2.708 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 527 | -244 | 1.463 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 253 | -212 | 1.838 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -238 | -322 | -0.354 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 487 | -217 | 1.445 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 120 | -165 | 2.376 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -324 | -613 | -0.891 |
HNCO | Isocyanic acid | 6 | A" | 656 | 466 | -190 | 1.407 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 90 | -82 | 1.911 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 196 | -80 | 1.409 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 116 | -50 | 1.432 |
C3F8 | perfluoropropane | 8 | A1 | 318 | 233 | -85 | 1.366 | |
C3F8 | perfluoropropane | 9 | A1 | 151 | 94 | -57 | 1.606 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 149 | -127 | 1.853 | |
C3F8 | perfluoropropane | 19 | B1 | 219 | 135 | -84 | 1.626 | |
C3F8 | perfluoropropane | 27 | B2 | 276 | 184 | -92 | 1.500 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 97 | -39 | 1.397 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 44 | -66 | 2.522 |
CF2CCl2 | difluorodichloroethylene | 12 | B2 | 192 | 136 | -56 | 1.413 | |
C6H5NO2 | Nitrobenzene | 36 | B2 | 265 | 163 | -102 | 1.630 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 77 | -31 | 1.403 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | torsion | Au | 118 | 84 | -34 | 1.411 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 65 | -26 | 1.407 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 96 | -37 | 1.390 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 389 | -1053 | 3.703 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.400 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2981 | 1520 | 0.490 | |
CH3CH2CH2CH3 | Butane | 34 | Bu | 1009 | 3104 | 2095 | 0.325 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 88 | -35 | 1.403 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 84 | -41 | 1.484 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 78 | -110 | 2.422 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 63 | 36 | 0.426 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 108 | 49 | 0.546 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 89 | -41 | 1.459 |
CHSNH2 | thioformamide | 12 | A" | 393 | -275 | -668 | -1.430 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 128 | -65 | 1.510 |
C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 368 | -140 | 1.380 | |
C2F4 | Tetrafluoroethylene | 9 | B2u | 218 | 155 | -63 | 1.404 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 192 | -97 | 1.503 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 14 | -46 | 4.189 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 85 | -50 | 1.591 |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 201 | -87 | 1.436 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 442 | -225 | 1.509 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 48 | -206 | 5.237 |
C2H2O4 | Oxalic Acid | 7 | Ag | 405 | 190 | -215 | 2.135 | |
C2H2O4 | Oxalic Acid | 8 | Au | 664 | 999 | 335 | 0.664 | |
C2H2O4 | Oxalic Acid | 13 | Bu | 3472 | 2647 | -825 | 1.311 | |
KCN | Potassium cyanide | 3 | A' | 139 | 235 | 96 | 0.592 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 88 | -111 | 2.249 |
C2H4O3 | trioxolane124 | 21 | B | 193 | 90 | -103 | 2.136 | |
C2H2N4 | sym-tetrazine | 5 | Au | 335 | 239 | -96 | 1.404 | |
CF2O | Carbonic difluoride | 4 | B1 | 774 | 562 | -212 | 1.377 | |
CF3CN | Acetonitrile, trifluoro- | 8 | E | 196 | 143 | -53 | 1.368 | |
CF3CHF2 | pentafluoroethane | 11 | A' | 250 | 172 | -78 | 1.449 | |
CF3CHF2 | pentafluoroethane | 17 | A" | 208 | 138 | -70 | 1.504 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 19 | -56 | 4.007 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 9 | Au | 210 | 138 | -72 | 1.521 | |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 10 | Au | 82 | 20 | -62 | 4.108 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 585 | 177 | 0.698 |
CH3CHFCH3 | 2-Fluoropropane | 15 | A' | 262 | 187 | -75 | 1.401 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 156 | -87 | 1.556 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 6 | torsion | A2 | 225 | 122 | -103 | 1.840 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 18 | A | 117 | 48 | -69 | 2.446 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 26 | -22 | 1.837 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 62 | -178 | 3.888 |
C4H6O2 | 2,3-Butanedione | 30 | Bu | 250 | 176 | -74 | 1.421 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1004 | -387 | 1.385 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | A | 141 | 102 | -39 | 1.382 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 116 | 55 | 0.527 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -307 | -531 | -0.729 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 173 | -75 | 1.436 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | 73 | -50 | 1.683 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 650 | -2428 | 4.733 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 264 | 127 | 0.519 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 67 | -35 | 1.529 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 67 | -35 | 1.529 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 169 | -90 | 1.536 | |
CH3NO3 | Methyl nitrate | 16 | A" | 758 | 499 | -259 | 1.520 | |
C2H4F2 | 1,2-difluoroethane | 10 | torsion | Au | 117 | 68 | -49 | 1.716 |
C2H4F2 | 1,2-difluoroethane | 10 | A | 147 | 95 | -52 | 1.549 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 78 | -39 | 1.504 |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 109 | -161 | 2.473 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 84 | -54 | 1.635 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | A | 128 | 86 | -42 | 1.496 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 30 | -31 | 2.035 | |
CH2CHCH2F | Allyl Fluoride | 21 | torsion | A" | 164 | 119 | -45 | 1.373 |
CH2CHCH2F | Allyl Fluoride | 21 | A | 108 | 79 | -29 | 1.368 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -332 | -782 | -1.354 | |
GaAs | Gallium arsenide | 1 | Σ | 209 | 378 | 169 | 0.553 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 493 | -230 | 1.467 | |
GeO2 | Germanium dioxide | 2 | Σu | 1062 | 776 | -286 | 1.368 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 104 | -91 | 1.874 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 651 | 394 | 0.394 | |
ZnO | zinc monoxide | 1 | Σ | 720 | 1412 | 692 | 0.510 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 248 | -102 | 1.410 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 328 | -128 | 1.390 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 119 | -52 | 1.440 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 89 | -42 | 1.479 |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 387 | -263 | 1.681 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 542 | 171 | 0.685 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 111 | -59 | 1.532 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | -198 | -805 | -3.059 |
CF3+ | Trifluoromethyl cation | 2 | A2" | 809 | 551 | -258 | 1.468 | |
CNN | Diazocarbene | 3 | Π | 396 | 260 | -136 | 1.525 | |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 99 | -75 | 1.763 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 566 | -207 | 1.366 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 350 | -266 | 1.760 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 291 | -234 | 1.805 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 203 | -144 | 1.711 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 475 | 241 | 0.492 |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 139 | -125 | 1.905 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 87 | -271 | 4.120 |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 830 | -439 | 1.529 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 608 | -240 | 1.394 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 257 | -287 | 2.114 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 187 | -198 | 2.057 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 188 | -200 | 2.068 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 242 | -297 | 2.228 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 943 | -559 | 1.593 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 273 | -280 | 2.025 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 569 | -209 | 1.367 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 263 | -270 | 2.029 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 239 | -254 | 2.066 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 191 | -127 | 1.662 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 245 | -184 | 1.748 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -414 | -816 | -0.970 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 368 | -149 | 1.406 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 956 | -406 | 1.425 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 709 | -356 | 1.501 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 156 | -342 | 3.188 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 914 | -477 | 1.522 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 251 | -279 | 2.111 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 908 | -399 | 1.439 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 596 | -584 | 1.981 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 526 | -512 | 1.972 | |
HClO4 | perchloric acid | 5 | A' | 711 | 405 | -306 | 1.756 | |
HClO4 | perchloric acid | 6 | A' | 569 | 175 | -394 | 3.258 | |
HClO4 | perchloric acid | 7 | A' | 548 | 168 | -380 | 3.271 | |
HClO4 | perchloric acid | 8 | A' | 405 | 136 | -269 | 2.986 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 597 | -645 | 2.081 | |
HClO4 | perchloric acid | 10 | A" | 576 | 178 | -398 | 3.235 | |
HClO4 | perchloric acid | 11 | A" | 408 | 137 | -271 | 2.970 | |
HClO4 | perchloric acid | 12 | A" | 191 | -84 | -275 | -2.264 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 535 | -526 | 1.982 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 427 | -288 | 1.676 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 168 | -381 | 3.266 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 608 | -707 | 2.164 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 177 | -412 | 3.333 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 132 | -273 | 3.058 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 104 | -169 | 2.624 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 558 | -1232 | 3.207 | |
NaH | sodium hydride | 1 | Σ | 1133 | 1795 | 661 | 0.631 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 378 | -197 | 1.519 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 343 | -190 | 1.554 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 81 | -93 | 2.136 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 331 | -189 | 1.571 | |
NH3+ | ammonia cation | 2 | A2" | 903 | 638 | -265 | 1.416 | |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 800 | -335 | 1.419 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 584 | -247 | 1.423 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 265 | -284 | 2.072 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 236 | -186 | 1.787 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 173 | -205 | 2.183 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 142 | -82 | 1.577 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 624 | -258 | 1.413 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 260 | -298 | 2.144 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 248 | -258 | 2.042 | |
NaF | sodium fluoride | 1 | Σ | 529 | 763 | 234 | 0.693 | |
MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2095 | 523 | 0.750 | |
HNO3 | Nitric acid | 6 | A' | 647 | 472 | -175 | 1.371 | |
HNO3 | Nitric acid | 7 | A' | 579 | 386 | -193 | 1.502 | |
HNO3 | Nitric acid | 8 | A" | 762 | 502 | -260 | 1.519 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 124 | -70 | 1.570 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 138 | -233 | 2.690 |
CuCl | Copper monochloride | 1 | Σ | 414 | 923 | 509 | 0.449 | |
HN3 | hydrogen azide | 5 | A' | 534 | 374 | -160 | 1.428 | |
HN3 | hydrogen azide | 6 | A" | 607 | 423 | -184 | 1.433 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 613 | -237 | 1.386 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 959 | -376 | 1.392 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 344 | -187 | 1.544 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 238 | -140 | 1.586 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 263 | -129 | 1.491 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 944 | 314 | 0.667 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 146 | -56 | 1.380 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1117 | 503 | 0.550 | |
GaF3 | Gallium trifluoride | 2 | A2" | 202 | 125 | -77 | 1.615 | |
GaF3 | Gallium trifluoride | 3 | E' | 745 | 374 | -371 | 1.994 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | -286 | -478 | -0.672 | |
GeF4 | Germanium tetrafluoride | 3 | T2 | 807 | 568 | -239 | 1.421 | |
GeF4 | Germanium tetrafluoride | 4 | T2 | 274 | 193 | -80 | 1.415 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 280 | -109 | 1.388 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 493 | -217 | 1.440 | |
IF5 | pentafluoroiodine | 2 | A1 | 616 | 439 | -177 | 1.403 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 169 | -107 | 1.638 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 119 | -70 | 1.591 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 277 | -160 | 1.578 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 250 | -155 | 1.617 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 172 | -92 | 1.532 | |
AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 209 | -88 | 1.420 | |
AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 262 | -110 | 1.417 | |
AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 61 | -62 | 2.022 | |
AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 282 | -104 | 1.367 | |
BrF3 | Bromine trifluoride | 4 | B1 | 242 | 162 | -80 | 1.491 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 816 | -334 | 1.410 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 640 | -256 | 1.401 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 593 | -230 | 1.388 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 261 | -301 | 2.153 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 258 | -293 | 2.137 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 246 | -272 | 2.105 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 231 | -178 | 1.770 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 178 | -212 | 2.190 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 163 | -103 | 1.632 | |
FNO3 | Fluorine nitrate | 8 | A" | 709 | 467 | -242 | 1.519 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 49 | -23 | 1.466 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 186 | -142 | 1.761 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 308 | -134 | 1.434 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 845 | -360 | 1.426 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 397 | -180 | 1.452 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 241 | -167 | 1.693 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 111 | -107 | 1.964 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 156 | -126 | 1.809 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 407 | -179 | 1.439 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 213 | -175 | 1.818 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 948 | -486 | 1.512 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 212 | -150 | 1.710 | |
NH2OH | hydroxylamine | 9 | torsion | A" | 386 | 204 | -182 | 1.889 |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2163 | -747 | 1.346 | |
N2O | Nitrous oxide | 3 | Π | 589 | 392 | -197 | 1.502 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 188 | -78 | 1.412 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 225 | -108 | 1.479 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 130 | -57 | 1.444 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 59 | -41 | 1.706 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 200 | -82 | 1.411 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 519 | -271 | 1.523 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 165 | -253 | 2.535 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 501 | -322 | 1.643 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 664 | -282 | 1.424 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 222 | -225 | 2.012 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 643 | -467 | 1.725 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 368 | -271 | 1.738 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 661 | -443 | 1.670 | |
N2O4 | Dinitrogen tetroxide | 6 | B1u | 755 | 551 | -204 | 1.370 | |
N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 465 | -192 | 1.414 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 87 | -178 | 3.060 | |
N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 280 | -145 | 1.516 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 114 | 51 | 0.555 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 329 | -225 | 1.684 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 320 | -205 | 1.642 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 182 | -206 | 2.131 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 171 | 62 | 0.639 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 408 | 128 | 0.686 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 1140 | 385 | 0.662 | |
NaO2 | Sodium superoxide | 2 | A1 | 391 | 620 | 229 | 0.630 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 494 | 162 | 0.673 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 172 | 61 | 0.647 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -225 | -421 | -0.874 | |
C3 | carbon trimer | 3 | Πu | 63 | 154 | 90 | 0.413 | |
Ga2H6 | digallane | 13 | B2u | 760 | 488 | -272 | 1.556 | |
Ga2H6 | digallane | 17 | B3u | 1273 | 817 | -456 | 1.557 | |
Ga2H6 | digallane | 18 | B3u | 671 | -695 | -1366 | -0.965 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | -223 | -576 | -1.586 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 201 | -122 | 1.606 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 117 | -43 | 1.366 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 584 | 303 | 0.481 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 401 | 122 | 0.695 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 544 | 190 | 0.651 | |
ClNO2 | Nitryl chloride | 4 | B1 | 652 | 465 | -187 | 1.402 | |
P2H4 | Diphosphine | 7 | A | 169 | 111 | -58 | 1.523 | |
GaCl3 | Gallium trichloride | 3 | E' | 464 | 323 | -141 | 1.435 | |
GaCl3 | Gallium trichloride | 4 | E' | 131 | -36 | -167 | -3.619 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 304 | -655 | 3.153 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 300 | -117 | 1.390 |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 571 | 210 | 0.633 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 503 | 347 | 0.310 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 281 | -128 | 1.456 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 306 | -166 | 1.541 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 266 | -216 | 1.813 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 199 | -137 | 1.693 | |
CuF | Copper monofluoride | 1 | Σ | 615 | 893 | 278 | 0.688 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 219 | -82 | 1.376 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 116 | -67 | 1.581 |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 317 | -199 | 1.628 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 122 | -91 | 1.746 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 304 | -250 | 1.821 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 142 | -149 | 2.055 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 269 | -255 | 1.946 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 80 | -138 | 2.732 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 100 | -116 | 2.152 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | -50 | -211 | -3.249 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 151 | -84 | 1.556 | |
TiH | Titanium monohydride | 1 | Σ | 1385 | 1795 | 409 | 0.772 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2420 | 819 | 0.661 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 393 | -209 | 1.532 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 285 | -119 | 1.416 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 292 | -212 | 1.725 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 336 | -256 | 1.760 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 258 | -183 | 1.707 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 158 | -115 | 1.723 | |
H3PO | Phosphine oxide | 6 | E | 853 | 591 | -262 | 1.444 | |
GaF | Gallium monofluoride | 1 | Σ | 616 | 1023 | 407 | 0.602 | |
MgH+ | magnesium monohydride cation | 1 | Σ | 1635 | 2078 | 443 | 0.787 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1978 | -971 | 1.491 | |
C2H4O4 | Formic acid dimer | 9 | Ag | 137 | 220 | 83 | 0.623 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 584 | 316 | 0.459 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 197 | -77 | 1.389 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 475 | -236 | 1.496 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 89 | -35 | 1.392 |
NH4 | Ammonium radical | 2 | E | 1581 | 882 | -699 | 1.792 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 320 | 119 | 0.629 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 531 | -254 | 1.478 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 206 | -353 | 2.712 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 379 | -283 | 1.746 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 348 | 112 | 0.678 | |
AlH4- | Aluminum tetrahydride anion | 3 | T2 | 1628 | 2046 | 418 | 0.796 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 609 | 369 | 0.394 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 412 | -188 | 1.456 | |
AlP | Aluminum monophosphide | 1 | Σ | 470 | 706 | 236 | 0.665 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 567 | 188 | 0.668 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 206 | -106 | 1.514 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 588 | -261 | 1.444 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 465 | 157 | 0.663 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 280 | -212 | 1.760 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 296 | -178 | 1.602 | |
H2OH2O | water dimer | 6 | A' | 311 | 557 | 246 | 0.558 | |
H2OH2O | water dimer | 7 | A' | 143 | 349 | 206 | 0.410 | |
H2OH2O | water dimer | 8 | A' | 103 | 296 | 193 | 0.347 | |
H2OH2O | water dimer | 10 | A" | 523 | 835 | 312 | 0.627 | |
H2OH2O | water dimer | 11 | A" | 108 | 340 | 232 | 0.317 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 429 | 271 | 0.368 | |
F3- | trifluoride anion | 2 | Σu | 550 | 812 | 262 | 0.678 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 148 | -227 | 2.539 | |
H3+ | hydrogen trimer cation | 2 | E' | 2521 | 1787 | -735 | 1.411 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 135 | 87 | 0.356 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 653 | -569 | 1.872 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 484 | -210 | 1.434 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 237 | -245 | 2.034 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 206 | -113 | 1.546 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 76 | -148 | 2.940 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 257 | -242 | 1.944 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 244 | -168 | 1.690 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 458 | 174 | 0.620 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 345 | -195 | 1.566 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 477 | -251 | 1.528 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 343 | -146 | 1.428 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2955 | 747 | 0.747 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2062 | 441 | 0.786 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 277 | -213 | 1.766 | |
H2COO | Dioxymethyl radical | 8 | A" | 848 | 598 | -250 | 1.419 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 427 | -365 | 1.855 | |
ONNO | NO dimer | 1 | A1 | 1868 | 535 | -1334 | 3.495 | |
ONNO | NO dimer | 5 | B2 | 1789 | 670 | -1119 | 2.671 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 529 | 313 | 0.408 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 291 | -179 | 1.613 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 304 | -142 | 1.466 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 610 | 204 | 0.665 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 374 | 162 | 0.566 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 901 | -395 | 1.438 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 644 | -453 | 1.704 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 528 | -231 | 1.437 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 381 | -157 | 1.411 | |
ZnCH2 | Zinc methylene | 3 | A1 | 514 | 771 | 257 | 0.666 | |
ZnCH2 | Zinc methylene | 4 | B1 | 525 | 237 | -288 | 2.212 | |
ZnCH2 | Zinc methylene | 6 | B2 | 544 | 800 | 256 | 0.680 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 581 | 201 | 0.654 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 840 | -362 | 1.430 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 673 | -337 | 1.501 |