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
HF/CEP-31G
Calculated values were scaled by 0.9014.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 171 | 58 | 0.662 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 174 | -66 | 1.380 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 81 | -56 | 1.682 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 290 | 90 | 0.689 |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 653 | -360 | 1.552 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 504 | -199 | 1.395 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 252 | -244 | 1.966 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 205 | -89 | 1.432 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 205 | -121 | 1.588 | |
C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 670 | -316 | 1.471 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 235 | -161 | 1.686 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 145 | -117 | 1.811 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 264 | -201 | 1.759 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 332 | 248 | 0.253 |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 1237 | -563 | 1.455 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 498 | -189 | 1.378 | |
CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 572 | -201 | 1.351 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 451 | -253 | 1.560 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 115 | -170 | 2.472 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 551 | -187 | 1.340 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 497 | 209 | 0.580 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 85 | -87 | 2.026 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 98 | -90 | 1.927 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 65 | 38 | 0.414 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 121 | 62 | 0.490 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 29 | -31 | 2.046 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 25 | -40 | 2.581 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 157 | -97 | 1.619 |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 148 | -51 | 1.343 |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 383 | 129 | 0.662 | |
N2H4 | Hydrazine | 12 | B | 966 | 676 | -290 | 1.428 | |
SiC | silicon monocarbide | 1 | Σ | 953 | 669 | -285 | 1.425 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 103 | -137 | 2.331 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 955 | -436 | 1.457 | |
C6H4 | Benzyne | 24 | B2 | 472 | 340 | -132 | 1.388 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 52 | -110 | 3.127 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 158 | 97 | 0.387 | |
HCNO | fulminic acid | 3 | Σ | 1254 | 817 | -437 | 1.534 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 460 | 236 | 0.487 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 178 | -70 | 1.393 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 703 | -2376 | 4.379 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.478 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 175 | -84 | 1.484 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 67 | -50 | 1.754 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 140 | -310 | 3.207 | |
C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 150 | -113 | 1.751 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 678 | -231 | 1.341 | |
C4H6O | Cyclobutanone | 20 | B1 | 63 | 43 | -20 | 1.455 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 450 | -273 | 1.606 | |
MgO | magnesium oxide | 1 | Σ | 775 | 542 | -233 | 1.431 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 495 | 239 | 0.518 | |
ZnO | zinc monoxide | 1 | Σ | 720 | 500 | -220 | 1.439 | |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 209 | -70 | 1.334 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 241 | -109 | 1.451 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 121 | -50 | 1.411 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 98 | -33 | 1.340 |
CN | Cyano radical | 1 | Σ | 2042 | 1478 | -564 | 1.382 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 829 | 279 | 0.663 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 436 | -171 | 1.392 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 130 | -44 | 1.339 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 415 | -201 | 1.484 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 351 | -174 | 1.495 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 243 | -104 | 1.427 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 347 | 113 | 0.674 |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 143 | -121 | 1.848 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 99 | -259 | 3.633 |
HCCN | cyanomethylene | 5 | Π | 129 | -381 | -510 | -0.338 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 734 | -535 | 1.729 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 524 | -324 | 1.619 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 318 | -226 | 1.712 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 226 | -159 | 1.703 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 221 | -167 | 1.752 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 274 | -265 | 1.968 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 599 | -903 | 2.509 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 298 | -255 | 1.853 | |
H2CCCCH2 | Butatriene | 16 | B3g | 330 | 197 | -133 | 1.678 | |
C3H3 | Propargyl radical | 7 | B1 | 490 | 359 | -131 | 1.366 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 512 | -177 | 1.345 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 297 | -236 | 1.795 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 268 | -225 | 1.843 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 219 | -99 | 1.450 | |
CH3SO2NH2 | methanesulfonamide | 20 | A" | 960 | 677 | -283 | 1.418 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 280 | -149 | 1.532 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -282 | -684 | -1.423 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 875 | -407 | 1.465 | |
HCP+ | Phosphaethyne cation | 3 | Π | 718 | 355 | -362 | 2.021 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 960 | -401 | 1.418 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 673 | -392 | 1.583 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 242 | -256 | 2.060 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 724 | -667 | 1.920 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 279 | -251 | 1.903 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 286 | -180 | 1.629 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 688 | -492 | 1.715 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 174 | -864 | 5.957 | |
HClO4 | perchloric acid | 5 | A' | 711 | 134 | -577 | 5.324 | |
HClO4 | perchloric acid | 6 | A' | 569 | 88 | -481 | 6.502 | |
HClO4 | perchloric acid | 7 | A' | 548 | 62 | -486 | 8.889 | |
HClO4 | perchloric acid | 8 | A' | 405 | 41 | -364 | 9.771 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 197 | -1045 | 6.305 | |
HClO4 | perchloric acid | 10 | A" | 576 | 191 | -385 | 3.018 | |
HClO4 | perchloric acid | 11 | A" | 408 | 39 | -369 | 10.437 | |
HClO4 | perchloric acid | 12 | A" | 191 | -48 | -239 | -3.947 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 752 | -309 | 1.412 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 65 | -650 | 11.085 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 56 | -493 | 9.835 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 95 | -1220 | 13.770 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 42 | -547 | 14.148 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 24 | -381 | 16.627 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 113 | -61 | 1.533 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 383 | -137 | 1.359 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 561 | -389 | 1.693 |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 718 | -418 | 1.582 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 516 | -316 | 1.612 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 339 | -209 | 1.617 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 293 | -128 | 1.437 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 220 | -158 | 1.720 | |
H2SO4 | Sulfuric acid | 11 | B | 1157 | 734 | -423 | 1.576 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 632 | -250 | 1.395 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 301 | -257 | 1.855 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 293 | -213 | 1.729 | |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 658 | -593 | 1.900 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 40 | -331 | 9.330 |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 1339 | -511 | 1.382 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 118 | -47 | 1.397 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 792 | -543 | 1.687 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 373 | -158 | 1.423 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 280 | -97 | 1.348 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 272 | -121 | 1.444 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 956 | 326 | 0.659 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 971 | 357 | 0.632 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 393 | -139 | 1.354 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 136 | -92 | 1.677 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 725 | -518 | 1.716 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 714 | -436 | 1.610 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 612 | -284 | 1.464 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 516 | -307 | 1.595 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 328 | -234 | 1.711 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 308 | -243 | 1.791 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 293 | -225 | 1.765 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 270 | -139 | 1.516 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 225 | -165 | 1.731 | |
FNO3 | Fluorine nitrate | 9 | torsion | A" | 152 | 97 | -55 | 1.571 |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 50 | -22 | 1.454 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 386 | -444 | 2.153 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 527 | -678 | 2.287 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 408 | -169 | 1.414 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 240 | -168 | 1.701 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 154 | -64 | 1.418 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 177 | -105 | 1.595 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 235 | -153 | 1.648 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 580 | -854 | 2.472 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 225 | -137 | 1.606 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 4722 | 1811 | 0.616 | |
CaBr | Calcium monobromide | 1 | Σ | 284 | 208 | -75 | 1.362 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 810 | -475 | 1.586 | |
N2O | Nitrous oxide | 3 | Π | 589 | 407 | -182 | 1.446 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 66 | -29 | 1.446 |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 857 | -465 | 1.542 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 200 | -66 | 1.333 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 240 | -93 | 1.390 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 68 | -32 | 1.470 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 199 | -83 | 1.414 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 389 | -401 | 2.030 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 162 | -256 | 2.575 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 474 | -349 | 1.738 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 619 | -327 | 1.528 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 256 | -192 | 1.750 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 796 | -314 | 1.394 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1055 | -821 | 1.779 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 400 | 135 | 0.662 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 45 | -37 | 1.838 |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 414 | 173 | 0.582 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 313 | 108 | 0.655 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 104 | 41 | 0.608 |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 411 | -222 | 1.540 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 324 | -230 | 1.712 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 436 | -382 | 1.874 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 286 | -238 | 1.832 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | -329 | -716 | -1.176 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 256 | 147 | 0.426 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 560 | -195 | 1.348 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 407 | -797 | 2.960 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 548 | -454 | 1.828 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 195 | 83 | 0.572 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2 | -1031 | 660.692 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -432 | -628 | -0.455 | |
C3 | carbon trimer | 3 | Πu | 63 | 335 | 271 | 0.189 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 359 | -150 | 1.418 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 403 | 215 | 0.466 |
PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 781 | -295 | 1.378 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 803 | -524 | 1.652 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 632 | 279 | 0.559 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 13 | -805 | 63.818 | |
AlS | Aluminum sulfide | 1 | Σ | 610 | 377 | -233 | 1.618 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 820 | -406 | 1.495 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -240 | -834 | -2.480 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 204 | -77 | 1.378 | |
SeBr | Selenium monobromide | 1 | Σ | 316 | 137 | -179 | 2.311 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 473 | -218 | 1.460 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 185 | -94 | 1.507 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 690 | 336 | 0.513 | |
Fe(CO)5 | Iron pentacarbonyl | 4 | A1' | 413 | 203 | -211 | 2.038 | |
Fe(CO)5 | Iron pentacarbonyl | 8 | A2" | 429 | 268 | -161 | 1.599 | |
Fe(CO)5 | Iron pentacarbonyl | 12 | E' | 543 | 405 | -138 | 1.340 | |
Fe(CO)5 | Iron pentacarbonyl | 13 | E' | 474 | 351 | -124 | 1.353 | |
Fe(CO)5 | Iron pentacarbonyl | 15 | E' | 74 | -35 | -110 | -2.104 | |
Fe(CO)5 | Iron pentacarbonyl | 17 | E" | 375 | 266 | -109 | 1.412 | |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 998 | -419 | 1.420 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 651 | -222 | 1.341 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 334 | -148 | 1.445 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 237 | -99 | 1.415 | |
AlCl | Aluminum monochloride | 1 | Σ | 478 | 356 | -122 | 1.343 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 207 | -94 | 1.454 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 118 | -65 | 1.550 |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 155 | -61 | 1.391 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 119 | -42 | 1.357 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1469 | -714 | 1.486 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2033 | 432 | 0.788 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 334 | -170 | 1.507 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 394 | -198 | 1.503 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 297 | -144 | 1.486 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 184 | -89 | 1.485 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 743 | -401 | 1.540 | |
HSSSH | trisulfane | 5 | A' | 240 | 172 | -68 | 1.396 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 398 | -133 | 1.334 | |
NBr | nitrogen monobromide | 1 | Σ | 682 | 12 | -670 | 57.274 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 652 | -302 | 1.464 | |
HNO | Nitrosyl hydride | 1 | A' | 2684 | 3116 | 432 | 0.861 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 590 | -630 | 2.068 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 615 | -350 | 1.570 | |
Br3- | tribromide anion | 2 | Σu | 214 | 155 | -59 | 1.377 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 418 | -178 | 1.426 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 85 | -38 | 1.450 |
IO | Iodine monoxide | 1 | Σ | 681 | 1 | -680 | 528.367 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 542 | -267 | 1.492 | |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 1 | -841 | 653.474 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 292 | -285 | 1.978 | |
BrO | Bromine monoxide | 1 | Σ | 716 | 1 | -715 | 559.033 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 302 | -538 | 2.782 | |
PF+ | phosphorus monofluoride cation | 1 | Σ | 1043 | 783 | -260 | 1.333 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 399 | -148 | 1.372 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 321 | -118 | 1.366 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 466 | -319 | 1.686 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 218 | -341 | 2.569 | |
B4H10 | Tetraborane(10) | 18 | A2 | 737 | 541 | -196 | 1.362 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 383 | -279 | 1.730 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 120 | -116 | 1.963 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 237 | -90 | 1.377 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 885 | -487 | 1.551 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 251 | -321 | 2.276 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 311 | -136 | 1.437 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 209 | 77 | 0.632 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 593 | 353 | 0.405 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 745 | -291 | 1.391 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 379 | -221 | 1.584 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1041 | -368 | 1.353 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 309 | -149 | 1.483 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 286 | -171 | 1.598 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 850 | -316 | 1.372 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 574 | -225 | 1.392 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 221 | -91 | 1.412 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 263 | -229 | 1.868 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 347 | -308 | 1.887 | |
AlN | Aluminum nitride | 1 | Σ | 747 | 507 | -239 | 1.472 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 455 | -335 | 1.735 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 301 | -173 | 1.576 | |
H2OH2O | water dimer | 7 | A' | 143 | 209 | 66 | 0.684 | |
H2OH2O | water dimer | 8 | A' | 103 | 184 | 81 | 0.559 | |
H2OH2O | water dimer | 11 | A" | 108 | 185 | 77 | 0.583 | |
F3- | trifluoride anion | 2 | Σu | 550 | 29 | -521 | 18.717 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 264 | -111 | 1.422 | |
H2NN | Isodiazene | 1 | A1 | 2862 | 3316 | 454 | 0.863 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3438 | 633 | 0.816 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 2 | -46 | 23.385 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 357 | -183 | 1.511 | |
Si2H2 | disilyne | 6 | B2 | 1100 | 790 | -310 | 1.392 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 416 | -246 | 1.591 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | 622 | 190 | 0.695 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 587 | 272 | 0.536 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2999 | 791 | 0.736 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2234 | 613 | 0.725 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 596 | -567 | 1.951 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 335 | -155 | 1.464 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 451 | -457 | 2.012 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 313 | -439 | 2.406 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 385 | -407 | 2.057 | |
ONNO | NO dimer | 2 | A1 | 239 | 554 | 315 | 0.432 | |
ONNO | NO dimer | 3 | A1 | 135 | 355 | 220 | 0.379 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -143 | -260 | -0.820 |
ONNO | NO dimer | 6 | B2 | 429 | 821 | 392 | 0.523 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 508 | 292 | 0.425 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 255 | -215 | 1.845 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 389 | -310 | 1.796 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 220 | 120 | 0.454 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 617 | 211 | 0.658 | |
C60 | Buckminsterfullerene | 14 | T2g | 614 | 423 | -191 | 1.452 | |
C60 | Buckminsterfullerene | 30 | Gu | 707 | 479 | -228 | 1.476 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 661 | 281 | 0.575 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 466 | -544 | 2.167 |