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
B3PW91/3-21G
Calculated values were scaled by 0.9612.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 162 | 49 | 0.699 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 177 | -63 | 1.355 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 105 | -32 | 1.309 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 94 | -32 | 1.338 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 400 | 141 | 0.647 | |
HCOOH | Formic acid | 3 | A' | 1770 | 3362 | 1592 | 0.526 | |
HCOOH | Formic acid | 4 | A' | 1387 | 2981 | 1594 | 0.465 | |
HCOOH | Formic acid | 5 | A' | 1229 | 1706 | 477 | 0.720 | |
HCOOH | Formic acid | 7 | A' | 625 | 1281 | 656 | 0.488 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 372 | 172 | 0.537 |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | 61 | -16 | 1.258 |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 549 | -154 | 1.281 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 386 | -110 | 1.284 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 232 | -62 | 1.270 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 193 | -133 | 1.687 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 270 | -126 | 1.468 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 164 | -98 | 1.598 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 614 | -157 | 1.256 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 307 | -158 | 1.513 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -512 | -596 | -0.164 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 463 | -241 | 1.521 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 115 | -170 | 2.488 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 567 | -171 | 1.302 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 497 | 209 | 0.580 |
HNCO | Isocyanic acid | 4 | A' | 777 | 576 | -200 | 1.348 | |
HNCO | Isocyanic acid | 5 | A' | 577 | 446 | -132 | 1.295 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 95 | -77 | 1.815 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 380 | -96 | 1.252 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 203 | -73 | 1.362 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 73 | -63 | 1.865 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 62 | -48 | 1.785 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 415 | -1027 | 3.473 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.410 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2934 | 1473 | 0.498 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3003 | 2039 | 0.321 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 183 | -2777 | 16.166 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 232 | -2728 | 12.784 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 613 | -833 | 2.358 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 659 | -785 | 2.192 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1465 | 739 | 0.496 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1469 | 839 | 0.429 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3026 | 2775 | 0.083 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3035 | 2833 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 107 | -2903 | 28.236 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 755 | -2255 | 3.988 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 923 | -336 | 1.364 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3091 | 2328 | 0.247 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3116 | 2993 | 0.039 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 299 | -78 | 1.262 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 100 | -88 | 1.884 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 68 | 41 | 0.397 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 166 | 107 | 0.356 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 195 | 68 | 0.652 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 73 | -57 | 1.774 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 19 | -41 | 3.134 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 29 | -36 | 2.237 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 221 | -67 | 1.304 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 125 | -129 | 2.026 |
N2H4 | Hydrazine | 6 | A | 780 | 602 | -178 | 1.296 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 35 | -13 | 1.389 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 59 | -181 | 4.057 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 994 | -397 | 1.399 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 761 | 258 | 0.661 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 320 | 117 | 0.634 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3387 | 787 | 0.768 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 254 | -74 | 1.293 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 114 | -48 | 1.421 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 952 | -276 | 1.291 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 147 | 86 | 0.415 | |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -104 | -238 | -1.283 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 717 | -2362 | 4.296 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 300 | 163 | 0.456 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 79 | -23 | 1.286 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 79 | -23 | 1.286 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 180 | -79 | 1.440 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 225 | -70 | 1.310 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 175 | -52 | 1.296 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 136 | -50 | 1.371 |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 188 | -52 | 1.279 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 72 | -45 | 1.616 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 216 | -58 | 1.268 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 778 | -218 | 1.280 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 75 | -375 | 5.967 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 558 | 221 | 0.603 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 911 | 407 | 0.553 | |
C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 688 | 216 | 0.686 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 544 | -179 | 1.329 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -76 | -272 | -2.557 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 400 | 143 | 0.642 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 269 | -81 | 1.300 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 219 | 75 | 0.658 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 343 | -113 | 1.328 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 578 | -180 | 1.311 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 340 | -107 | 1.314 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 517 | -230 | 1.444 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 725 | -194 | 1.267 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 500 | -150 | 1.300 | |
HCCl | Chloromethylene | 3 | A' | 812 | 630 | -182 | 1.288 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 539 | 168 | 0.689 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 136 | -34 | 1.250 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 473 | -133 | 1.281 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 426 | -190 | 1.447 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 357 | -168 | 1.469 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 230 | -117 | 1.511 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 407 | 173 | 0.574 |
ClCO | carbonyl monochloride | 2 | A' | 570 | 402 | -168 | 1.420 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 161 | -173 | 2.074 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 868 | -268 | 1.309 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 144 | -120 | 1.836 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 97 | -261 | 3.683 |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 348 | 105 | 0.699 | |
HCCN | cyanomethylene | 4 | Π | 383 | 590 | 207 | 0.649 | |
HCCN | cyanomethylene | 5 | Π | 129 | 361 | 232 | 0.357 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 391 | -153 | 1.392 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 256 | -129 | 1.505 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 265 | -123 | 1.465 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 356 | -183 | 1.515 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1175 | -327 | 1.278 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 381 | -172 | 1.453 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 609 | -169 | 1.277 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 531 | -158 | 1.297 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 391 | -142 | 1.363 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 334 | -159 | 1.477 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 236 | -82 | 1.348 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 292 | -137 | 1.471 | |
NF2 | Difluoroamino radical | 2 | A1 | 573 | 458 | -115 | 1.251 | |
CCl | carbon monochloride | 1 | Σ | 866 | 650 | -216 | 1.333 | |
CCl+ | carbon monochloride cation | 1 | Σ | 1165 | 913 | -252 | 1.276 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -162 | -564 | -2.487 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 267 | -556 | 3.082 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1081 | -281 | 1.260 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 825 | -240 | 1.290 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 306 | -192 | 1.626 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1091 | -300 | 1.275 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 391 | -139 | 1.356 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 595 | 262 | 0.559 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 849 | -331 | 1.390 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 702 | -336 | 1.479 | |
HClO4 | perchloric acid | 5 | A' | 711 | 514 | -197 | 1.382 | |
HClO4 | perchloric acid | 6 | A' | 569 | 340 | -229 | 1.675 | |
HClO4 | perchloric acid | 7 | A' | 548 | 318 | -230 | 1.722 | |
HClO4 | perchloric acid | 8 | A' | 405 | 214 | -191 | 1.892 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 852 | -390 | 1.457 | |
HClO4 | perchloric acid | 10 | A" | 576 | 346 | -230 | 1.664 | |
HClO4 | perchloric acid | 11 | A" | 408 | 239 | -169 | 1.706 | |
HClO4 | perchloric acid | 12 | A" | 191 | -199 | -390 | -0.961 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 723 | -338 | 1.467 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 541 | -174 | 1.323 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 323 | -226 | 1.699 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 875 | -440 | 1.503 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 346 | -243 | 1.701 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 225 | -180 | 1.798 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 121 | -151 | 2.246 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 742 | -1049 | 2.414 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 455 | -120 | 1.263 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 422 | -111 | 1.262 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 391 | -129 | 1.329 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 691 | -259 | 1.375 |
SOCl2 | thionyl chloride | 2 | A' | 492 | 372 | -120 | 1.323 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 239 | -105 | 1.438 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 111 | -83 | 1.748 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 204 | -80 | 1.393 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 184 | -68 | 1.369 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 139 | -59 | 1.429 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 64 | -307 | 5.780 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1425 | -448 | 1.314 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 619 | -231 | 1.373 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 117 | -48 | 1.406 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 393 | -137 | 1.348 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 250 | -128 | 1.514 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 298 | -94 | 1.316 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 945 | -265 | 1.280 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 914 | 300 | 0.672 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 526 | -506 | 1.962 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 958 | 311 | 0.676 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 388 | -519 | 2.337 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 891 | 399 | 0.552 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 403 | -129 | 1.322 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 124 | -104 | 1.842 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 278 | -75 | 1.270 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 344 | -93 | 1.271 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 312 | -93 | 1.299 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 189 | -75 | 1.397 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 257 | -85 | 1.331 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 174 | -68 | 1.391 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 272 | -78 | 1.286 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 395 | -167 | 1.424 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 368 | -183 | 1.498 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 357 | -161 | 1.450 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 293 | -116 | 1.396 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 254 | -136 | 1.536 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 187 | -79 | 1.421 | |
KF | Potassium Fluoride | 1 | Σ | 423 | 339 | -84 | 1.249 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 285 | -84 | 1.295 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 238 | -74 | 1.312 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 303 | -112 | 1.368 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 172 | -65 | 1.379 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 42 | -30 | 1.721 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 122 | -40 | 1.324 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 89 | -27 | 1.308 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 207 | -121 | 1.582 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 242 | -86 | 1.354 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 285 | -157 | 1.553 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 927 | -278 | 1.300 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 425 | -152 | 1.358 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 264 | -144 | 1.546 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 116 | -102 | 1.875 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 157 | -125 | 1.797 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 403 | -183 | 1.454 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 234 | -154 | 1.658 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1105 | -329 | 1.298 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 214 | -148 | 1.693 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 411 | -135 | 1.329 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 145 | -57 | 1.388 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 68 | -27 | 1.388 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 173 | -71 | 1.414 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 352 | -129 | 1.367 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 186 | -80 | 1.430 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 435 | -155 | 1.355 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 247 | -86 | 1.346 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 134 | -53 | 1.395 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 294 | -100 | 1.339 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 217 | -82 | 1.375 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 449 | -143 | 1.320 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 193 | -80 | 1.417 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 57 | -43 | 1.768 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 187 | -95 | 1.508 | |
O3 | Ozone | 2 | A1 | 705 | 558 | -147 | 1.262 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 539 | -251 | 1.465 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 262 | -156 | 1.592 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 619 | -204 | 1.329 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 679 | -267 | 1.393 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 307 | -140 | 1.457 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 731 | -379 | 1.518 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 128 | -32 | 1.253 | |
S8 | Octasulfur | 2 | A1 | 218 | 159 | -59 | 1.374 | |
S8 | Octasulfur | 3 | B1 | 411 | 312 | -99 | 1.316 | |
S8 | Octasulfur | 4 | B2 | 243 | 175 | -68 | 1.390 | |
S8 | Octasulfur | 6 | E1 | 191 | 142 | -49 | 1.340 | |
S8 | Octasulfur | 8 | E2 | 152 | 111 | -41 | 1.372 | |
S8 | Octasulfur | 11 | E3 | 248 | 181 | -67 | 1.373 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 187 | -78 | 1.417 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 151 | 88 | 0.417 |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 143 | -65 | 1.450 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 419 | -116 | 1.278 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 343 | -210 | 1.612 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 342 | -182 | 1.533 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 216 | -172 | 1.796 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 193 | 84 | 0.564 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 67 | -44 | 1.655 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -135 | -331 | -1.459 | |
C3 | carbon trimer | 3 | Πu | 63 | 150 | 86 | 0.424 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 969 | -359 | 1.371 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 444 | -150 | 1.339 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 449 | 168 | 0.626 | |
P2H4 | Diphosphine | 7 | A | 169 | 120 | -49 | 1.404 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 62 | -17 | 1.270 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 352 | -607 | 2.728 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 325 | -93 | 1.285 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 115 | -41 | 1.359 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 366 | -116 | 1.318 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 266 | -70 | 1.265 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 528 | -220 | 1.417 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 151 | -49 | 1.325 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 379 | -236 | 1.622 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 179 | -122 | 1.679 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 138 | -45 | 1.325 |
FSSF | Difluorodisulfane | 6 | B | 320 | 209 | -111 | 1.533 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 387 | -129 | 1.333 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 439 | -116 | 1.264 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 225 | -66 | 1.294 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 418 | -106 | 1.253 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 131 | -85 | 1.648 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 128 | -33 | 1.256 | |
NH2- | amino anion | 1 | A1 | 3122 | 2578 | -544 | 1.211 | |
NH2- | amino anion | 3 | B2 | 3190 | 2617 | -573 | 1.219 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1532 | -651 | 1.425 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2120 | 519 | 0.755 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 674 | -188 | 1.280 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 441 | -162 | 1.366 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 278 | -126 | 1.454 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 334 | -170 | 1.510 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 393 | -200 | 1.508 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 282 | -158 | 1.561 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 156 | -117 | 1.746 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 281 | -74 | 1.264 | |
HSSSH | trisulfane | 5 | A' | 240 | 150 | -90 | 1.595 | |
HOClO | Chlorous acid | 3 | A | 978 | 749 | -229 | 1.306 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 481 | -474 | 1.986 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 116 | -37 | 1.318 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1982 | -967 | 1.488 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2256 | -683 | 1.303 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 442 | 174 | 0.606 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 448 | -148 | 1.331 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 216 | -58 | 1.267 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 421 | -112 | 1.265 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1246 | -335 | 1.268 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 451 | -126 | 1.278 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 1102 | -385 | 1.350 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 425 | -122 | 1.287 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 116 | -85 | 1.735 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 575 | -210 | 1.365 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 238 | -321 | 2.344 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 396 | -266 | 1.673 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 373 | 137 | 0.633 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 436 | -136 | 1.311 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 251 | 119 | 0.527 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 609 | 369 | 0.394 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 781 | -255 | 1.327 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 458 | -142 | 1.309 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1063 | -346 | 1.326 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 344 | -115 | 1.333 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 474 | -205 | 1.433 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 274 | -106 | 1.387 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 235 | -257 | 2.096 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 505 | -150 | 1.298 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 81 | -24 | 1.301 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 548 | -172 | 1.313 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 542 | -248 | 1.457 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 301 | -173 | 1.573 | |
H2OH2O | water dimer | 6 | A' | 311 | 549 | 238 | 0.567 | |
H2OH2O | water dimer | 7 | A' | 143 | 290 | 147 | 0.493 | |
H2OH2O | water dimer | 8 | A' | 103 | 207 | 104 | 0.497 | |
H2OH2O | water dimer | 10 | A" | 523 | 878 | 355 | 0.596 | |
H2OH2O | water dimer | 11 | A" | 108 | 229 | 121 | 0.473 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 218 | -158 | 1.724 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 849 | -373 | 1.439 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 553 | -141 | 1.255 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 317 | -165 | 1.521 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 190 | -129 | 1.679 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 135 | -89 | 1.663 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 315 | -184 | 1.583 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 249 | -163 | 1.655 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 337 | -203 | 1.601 | |
C5H6 | Propellane | 9 | A2" | 615 | 492 | -123 | 1.250 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 637 | 322 | 0.495 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2967 | 759 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2188 | 567 | 0.741 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 319 | -171 | 1.538 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 436 | -1091 | 3.500 | |
ONNO | NO dimer | 1 | A1 | 1868 | 477 | -1391 | 3.914 | |
ONNO | NO dimer | 5 | B2 | 1789 | 689 | -1100 | 2.595 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 505 | 289 | 0.427 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 246 | -224 | 1.909 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 525 | -174 | 1.333 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 175 | 75 | 0.571 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 418 | -134 | 1.322 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 189 | -88 | 1.465 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 199 | -71 | 1.354 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1107 | -380 | 1.343 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 853 | -443 | 1.519 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 731 | -367 | 1.502 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 371 | -168 | 1.452 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 595 | 215 | 0.639 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 868 | -334 | 1.384 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 556 | -454 | 1.816 |