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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
B1B95/STO-3G
Calculated values were scaled by 0.883.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 164 | 51 | 0.687 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 174 | -66 | 1.382 | |
CH3COOH | Acetic acid | 11 | A' | 657 | 458 | -199 | 1.436 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 58 | -35 | 1.603 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 362 | 162 | 0.552 |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 243 | -90 | 1.372 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 265 | -231 | 1.874 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 202 | -92 | 1.458 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 182 | -144 | 1.792 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 251 | -145 | 1.575 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 104 | -158 | 2.523 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 514 | -257 | 1.501 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 254 | -211 | 1.833 | |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | 44 | -17 | 1.398 | |
C2Cl6 | hexachloroethane | 12 | Eu | 169 | 110 | -59 | 1.532 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -300 | -384 | -0.280 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 489 | -215 | 1.441 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 120 | -165 | 2.379 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -305 | -593 | -0.948 |
HNCO | Isocyanic acid | 6 | A" | 656 | 466 | -190 | 1.408 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 89 | -83 | 1.933 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 196 | -80 | 1.411 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 113 | -53 | 1.468 |
CF4 | Carbon tetrafluoride | 2 | E | 435 | 318 | -117 | 1.369 | |
C3F8 | perfluoropropane | 8 | A1 | 318 | 228 | -90 | 1.393 | |
C3F8 | perfluoropropane | 9 | A1 | 151 | 88 | -63 | 1.718 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 148 | -128 | 1.871 | |
C3F8 | perfluoropropane | 19 | B1 | 219 | 130 | -89 | 1.680 | |
C3F8 | perfluoropropane | 26 | B2 | 337 | 248 | -89 | 1.360 | |
C3F8 | perfluoropropane | 27 | B2 | 276 | 182 | -94 | 1.515 | |
CHClCCl2 | Trichloroethylene | 9 | A' | 178 | 128 | -50 | 1.386 | |
CF2CCl2 | difluorodichloroethylene | 12 | B2 | 192 | 133 | -59 | 1.440 | |
C6H5NO2 | Nitrobenzene | 36 | B2 | 265 | 165 | -100 | 1.605 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 76 | -33 | 1.433 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | torsion | Au | 118 | 63 | -55 | 1.865 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 57 | -34 | 1.584 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 91 | -42 | 1.460 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 386 | -1056 | 3.735 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 822 | -329 | 1.400 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2989 | 1528 | 0.489 | |
CH3CH2CH2CH3 | Butane | 34 | Bu | 1009 | 3112 | 2103 | 0.324 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 88 | -35 | 1.404 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 85 | -40 | 1.478 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 78 | -110 | 2.410 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 63 | 36 | 0.427 |
CH2ClCHO | chloroacetaldehyde | 10 | A' | 226 | 158 | -68 | 1.435 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 114 | 55 | 0.516 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -247 | -640 | -1.592 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 129 | -64 | 1.497 |
C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 366 | -142 | 1.390 | |
C2F4 | Tetrafluoroethylene | 9 | B2u | 218 | 154 | -64 | 1.411 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 193 | -96 | 1.495 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 17 | -43 | 3.484 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 85 | -50 | 1.589 |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 201 | -87 | 1.435 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 443 | -224 | 1.505 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 60 | -194 | 4.244 |
C2H2O4 | Oxalic Acid | 7 | Ag | 405 | 197 | -208 | 2.059 | |
C2H2O4 | Oxalic Acid | 8 | Au | 664 | 949 | 285 | 0.700 | |
KCN | Potassium cyanide | 3 | A' | 139 | 244 | 105 | 0.570 | |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 5 | A1 | 173 | 125 | -48 | 1.382 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 100 | -99 | 1.990 |
C2H4O3 | trioxolane124 | 21 | B | 193 | 94 | -99 | 2.055 | |
C2H2N4 | sym-tetrazine | 5 | Au | 335 | 231 | -104 | 1.450 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 186 | -68 | 1.363 | |
CF2O | Carbonic difluoride | 4 | B1 | 774 | 565 | -209 | 1.370 | |
CF3CN | Acetonitrile, trifluoro- | 8 | E | 196 | 142 | -54 | 1.383 | |
CF3CHF2 | pentafluoroethane | 11 | A' | 250 | 172 | -78 | 1.450 | |
CF3CHF2 | pentafluoroethane | 17 | A" | 208 | 138 | -70 | 1.509 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 19 | -56 | 4.031 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 9 | Au | 210 | 138 | -72 | 1.523 | |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 10 | Au | 82 | 22 | -60 | 3.710 | |
CH3CHFCH3 | 2-Fluoropropane | 15 | A' | 262 | 186 | -76 | 1.408 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 157 | -86 | 1.549 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 6 | torsion | A2 | 225 | 123 | -102 | 1.830 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 18 | A | 117 | 48 | -69 | 2.429 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 101 | -139 | 2.373 |
C4H6O2 | 2,3-Butanedione | 30 | Bu | 250 | 176 | -74 | 1.418 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1006 | -385 | 1.383 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | A | 141 | 96 | -45 | 1.464 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 116 | 55 | 0.524 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -289 | -513 | -0.776 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 174 | -74 | 1.426 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | 74 | -49 | 1.664 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 652 | -2427 | 4.725 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 262 | 125 | 0.522 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 69 | -33 | 1.476 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 69 | -33 | 1.476 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 162 | -97 | 1.598 | |
CH3NO3 | Methyl nitrate | 16 | A" | 758 | 498 | -260 | 1.521 | |
C2H4F2 | 1,2-difluoroethane | 10 | torsion | Au | 117 | 68 | -49 | 1.733 |
C2H4F2 | 1,2-difluoroethane | 10 | A | 147 | 96 | -51 | 1.532 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 100 | -170 | 2.696 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 86 | -52 | 1.600 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | A | 128 | 87 | -41 | 1.474 | |
C5H8O | Methyl cyclopropyl ketone | 21 | A' | 246 | 174 | -72 | 1.415 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 26 | -35 | 2.344 | |
CH2CHCH2F | Allyl Fluoride | 14 | A' | 268 | 186 | -82 | 1.444 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -336 | -786 | -1.338 | |
GaAs | Gallium arsenide | 1 | Σ | 209 | 402 | 193 | 0.520 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 504 | -219 | 1.434 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 120 | -76 | 1.630 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 655 | 398 | 0.392 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 251 | -99 | 1.394 | |
CF3OH | trifluoromethanol | 8 | A' | 440 | 324 | -116 | 1.360 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 329 | -127 | 1.387 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 117 | -54 | 1.463 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 387 | -263 | 1.679 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 534 | 163 | 0.695 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | -224 | -831 | -2.703 |
CF3+ | Trifluoromethyl cation | 2 | A2" | 809 | 554 | -255 | 1.461 | |
CNN | Diazocarbene | 3 | Π | 396 | 264 | -132 | 1.497 | |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 105 | -69 | 1.656 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 565 | -208 | 1.368 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 349 | -267 | 1.765 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 290 | -235 | 1.813 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 202 | -145 | 1.715 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 494 | 260 | 0.473 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 833 | -303 | 1.363 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 137 | -127 | 1.923 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 87 | -271 | 4.126 |
HCCN | cyanomethylene | 5 | Π | 129 | 238 | 109 | 0.542 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 835 | -434 | 1.521 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 610 | -238 | 1.390 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 260 | -284 | 2.089 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 189 | -196 | 2.034 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 190 | -198 | 2.045 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 650 | -235 | 1.362 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 245 | -294 | 2.199 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 950 | -552 | 1.580 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 276 | -277 | 2.006 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 568 | -210 | 1.370 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 264 | -269 | 2.017 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 242 | -251 | 2.041 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 189 | -129 | 1.679 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 246 | -183 | 1.744 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -425 | -827 | -0.947 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 369 | -148 | 1.402 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 963 | -399 | 1.414 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 713 | -352 | 1.494 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 159 | -339 | 3.128 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 919 | -472 | 1.514 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 252 | -278 | 2.100 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 910 | -397 | 1.436 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 593 | -587 | 1.990 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 523 | -515 | 1.985 | |
HClO4 | perchloric acid | 5 | A' | 711 | 403 | -308 | 1.764 | |
HClO4 | perchloric acid | 6 | A' | 569 | 175 | -394 | 3.246 | |
HClO4 | perchloric acid | 7 | A' | 548 | 166 | -382 | 3.297 | |
HClO4 | perchloric acid | 8 | A' | 405 | 137 | -268 | 2.955 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 593 | -649 | 2.094 | |
HClO4 | perchloric acid | 10 | A" | 576 | 178 | -398 | 3.241 | |
HClO4 | perchloric acid | 11 | A" | 408 | 136 | -272 | 2.990 | |
HClO4 | perchloric acid | 12 | A" | 191 | -75 | -266 | -2.557 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 539 | -522 | 1.968 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 416 | -299 | 1.720 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 171 | -378 | 3.211 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 615 | -700 | 2.140 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 178 | -411 | 3.310 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 132 | -273 | 3.063 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 108 | -164 | 2.515 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 605 | -1186 | 2.960 | |
NaH | sodium hydride | 1 | Σ | 1133 | 1787 | 654 | 0.634 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 381 | -194 | 1.510 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 345 | -188 | 1.545 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 82 | -92 | 2.118 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 332 | -188 | 1.566 | |
NH3+ | ammonia cation | 2 | A2" | 903 | 644 | -259 | 1.403 | |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 809 | -327 | 1.405 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 575 | -256 | 1.445 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 265 | -283 | 2.067 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 236 | -186 | 1.790 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 171 | -207 | 2.212 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 140 | -84 | 1.605 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 615 | -267 | 1.434 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 261 | -297 | 2.136 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 247 | -259 | 2.049 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 208 | -80 | 1.382 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 208 | -80 | 1.382 |
NaF | sodium fluoride | 1 | Σ | 529 | 764 | 235 | 0.692 | |
MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2091 | 519 | 0.752 | |
HNO3 | Nitric acid | 6 | A' | 647 | 472 | -175 | 1.370 | |
HNO3 | Nitric acid | 7 | A' | 579 | 381 | -198 | 1.520 | |
HNO3 | Nitric acid | 8 | A" | 762 | 505 | -257 | 1.508 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 121 | -73 | 1.606 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 123 | -248 | 3.012 |
HN3 | hydrogen azide | 5 | A' | 534 | 377 | -157 | 1.416 | |
HN3 | hydrogen azide | 6 | A" | 607 | 427 | -180 | 1.423 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 600 | -250 | 1.416 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 967 | -368 | 1.381 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 346 | -184 | 1.533 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 241 | -137 | 1.569 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 264 | -128 | 1.484 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 944 | 314 | 0.667 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 148 | -54 | 1.364 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1119 | 505 | 0.549 | |
GaF3 | Gallium trifluoride | 2 | A2" | 202 | 134 | -68 | 1.506 | |
GaF3 | Gallium trifluoride | 3 | E' | 745 | 384 | -361 | 1.941 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | -281 | -473 | -0.683 | |
GeF4 | Germanium tetrafluoride | 3 | T2 | 807 | 561 | -246 | 1.439 | |
GeF4 | Germanium tetrafluoride | 4 | T2 | 274 | 189 | -84 | 1.447 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 350 | -182 | 1.521 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 87 | -141 | 2.613 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 337 | -138 | 1.409 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 195 | -73 | 1.373 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 279 | -110 | 1.393 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 505 | -205 | 1.405 | |
IF5 | pentafluoroiodine | 2 | A1 | 616 | 447 | -169 | 1.379 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 173 | -103 | 1.595 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 124 | -65 | 1.527 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 278 | -159 | 1.570 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 252 | -153 | 1.609 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 173 | -91 | 1.529 | |
AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 209 | -88 | 1.418 | |
AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 264 | -108 | 1.407 | |
AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 56 | -67 | 2.212 | |
AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 283 | -103 | 1.364 | |
BrF3 | Bromine trifluoride | 4 | B1 | 242 | 166 | -76 | 1.458 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 819 | -331 | 1.404 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 634 | -262 | 1.414 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 585 | -238 | 1.406 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 261 | -301 | 2.154 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 259 | -292 | 2.129 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 247 | -271 | 2.097 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 235 | -174 | 1.744 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 177 | -213 | 2.207 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 161 | -105 | 1.652 | |
FNO3 | Fluorine nitrate | 8 | A" | 709 | 465 | -244 | 1.524 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 49 | -23 | 1.459 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 184 | -144 | 1.786 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 303 | -139 | 1.458 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 848 | -357 | 1.421 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 391 | -186 | 1.474 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 240 | -168 | 1.701 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 110 | -108 | 1.984 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 155 | -127 | 1.815 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 401 | -185 | 1.460 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 213 | -175 | 1.820 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 952 | -482 | 1.507 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 211 | -151 | 1.718 | |
NH2OH | hydroxylamine | 9 | torsion | A" | 386 | 206 | -180 | 1.876 |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2153 | -758 | 1.352 | |
N2O | Nitrous oxide | 3 | Π | 589 | 396 | -193 | 1.486 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 187 | -79 | 1.420 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 225 | -108 | 1.479 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 128 | -59 | 1.458 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 60 | -40 | 1.665 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 196 | -86 | 1.438 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 519 | -271 | 1.523 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 161 | -257 | 2.595 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 504 | -319 | 1.632 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 664 | -282 | 1.424 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 222 | -226 | 2.018 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 654 | -456 | 1.696 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 368 | -271 | 1.737 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 673 | -431 | 1.641 | |
N2O4 | Dinitrogen tetroxide | 6 | B1u | 755 | 549 | -206 | 1.375 | |
N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 460 | -197 | 1.427 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 76 | -189 | 3.504 | |
N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 279 | -146 | 1.522 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 124 | 61 | 0.508 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 332 | -222 | 1.670 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 321 | -204 | 1.635 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 184 | -203 | 2.105 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 171 | 62 | 0.637 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 422 | 142 | 0.663 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 1125 | 370 | 0.671 | |
NaO2 | Sodium superoxide | 2 | A1 | 391 | 628 | 237 | 0.622 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 510 | 177 | 0.652 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 174 | 62 | 0.643 | |
GaP | Gallium monophosphide | 1 | Σ | 284 | 412 | 128 | 0.688 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -206 | -403 | -0.952 | |
C3 | carbon trimer | 3 | Πu | 63 | 152 | 88 | 0.418 | |
Ga2H6 | digallane | 13 | B2u | 760 | 493 | -267 | 1.543 | |
Ga2H6 | digallane | 17 | B3u | 1273 | 797 | -476 | 1.598 | |
Ga2H6 | digallane | 18 | B3u | 671 | -831 | -1502 | -0.807 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 587 | 306 | 0.479 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 405 | 126 | 0.689 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 555 | 201 | 0.638 | |
ClNO2 | Nitryl chloride | 4 | B1 | 652 | 464 | -188 | 1.405 | |
P2H4 | Diphosphine | 7 | A | 169 | 109 | -60 | 1.550 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 262 | -99 | 1.380 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 92 | -64 | 1.687 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 281 | -128 | 1.456 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 305 | -167 | 1.546 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 265 | -217 | 1.817 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 197 | -139 | 1.704 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 220 | -81 | 1.370 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 118 | -65 | 1.545 |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 305 | -211 | 1.691 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 115 | -98 | 1.853 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 294 | -260 | 1.883 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 138 | -153 | 2.102 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 258 | -266 | 2.028 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 76 | -142 | 2.863 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 97 | -119 | 2.229 | |
XeF4 | Xenon tetrafluoride | 6 | Eu | 586 | 421 | -165 | 1.391 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | -61 | -222 | -2.631 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 145 | -90 | 1.616 | |
TiH | Titanium monohydride | 1 | Σ | 1385 | 1788 | 402 | 0.775 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2435 | 834 | 0.657 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 395 | -208 | 1.526 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 285 | -119 | 1.417 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 293 | -211 | 1.718 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 338 | -254 | 1.750 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 259 | -182 | 1.703 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 159 | -114 | 1.721 | |
H3PO | Phosphine oxide | 6 | E | 853 | 595 | -258 | 1.434 | |
GaF | Gallium monofluoride | 1 | Σ | 616 | 1022 | 406 | 0.603 | |
MgH+ | magnesium monohydride cation | 1 | Σ | 1635 | 2082 | 447 | 0.785 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1962 | -987 | 1.503 | |
C2H4O4 | Formic acid dimer | 9 | Ag | 137 | 216 | 79 | 0.635 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 582 | 314 | 0.461 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 191 | -82 | 1.431 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 479 | -232 | 1.485 | |
NH4 | Ammonium radical | 2 | E | 1581 | 879 | -702 | 1.799 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 320 | 119 | 0.629 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 539 | -246 | 1.458 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 212 | -347 | 2.642 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 377 | -285 | 1.757 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 366 | 130 | 0.644 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 605 | 365 | 0.397 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 420 | -180 | 1.428 | |
AlP | Aluminum monophosphide | 1 | Σ | 470 | 711 | 241 | 0.661 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 573 | 194 | 0.661 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 208 | -104 | 1.499 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 600 | -249 | 1.415 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 465 | 157 | 0.662 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 280 | -212 | 1.758 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 295 | -179 | 1.607 | |
H2OH2O | water dimer | 6 | A' | 311 | 545 | 234 | 0.570 | |
H2OH2O | water dimer | 7 | A' | 143 | 339 | 196 | 0.422 | |
H2OH2O | water dimer | 8 | A' | 103 | 290 | 187 | 0.356 | |
H2OH2O | water dimer | 10 | A" | 523 | 817 | 294 | 0.640 | |
H2OH2O | water dimer | 11 | A" | 108 | 336 | 228 | 0.321 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 427 | 270 | 0.369 | |
F3- | trifluoride anion | 2 | Σu | 550 | 803 | 253 | 0.685 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 157 | -218 | 2.386 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 261 | 213 | 0.184 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 648 | -574 | 1.884 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 486 | -208 | 1.428 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 237 | -245 | 2.038 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 206 | -113 | 1.547 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 77 | -147 | 2.921 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 255 | -244 | 1.955 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 242 | -170 | 1.703 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 433 | 149 | 0.656 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 346 | -194 | 1.562 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 481 | -247 | 1.514 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 338 | -151 | 1.446 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2959 | 751 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2074 | 453 | 0.781 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 274 | -216 | 1.786 | |
H2COO | Dioxymethyl radical | 8 | A" | 848 | 601 | -247 | 1.410 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 427 | -365 | 1.855 | |
ONNO | NO dimer | 2 | A1 | 239 | 538 | 298 | 0.445 | |
ONNO | NO dimer | 3 | A1 | 135 | 262 | 128 | 0.513 | |
ONNO | NO dimer | 6 | B2 | 429 | 671 | 242 | 0.640 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 530 | 314 | 0.407 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 288 | -182 | 1.631 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 306 | -139 | 1.453 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 605 | 199 | 0.671 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 418 | 206 | 0.507 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 904 | -392 | 1.434 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 648 | -449 | 1.693 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 516 | -244 | 1.472 | |
ZnCH2 | Zinc methylene | 3 | A1 | 514 | 757 | 243 | 0.678 | |
ZnCH2 | Zinc methylene | 6 | B2 | 544 | 357 | -187 | 1.524 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 580 | 200 | 0.655 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 850 | -352 | 1.415 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 666 | -344 | 1.516 |