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/6-31G
Calculated values were scaled by 0.9029.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 174 | 61 | 0.651 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 178 | -62 | 1.351 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 86 | -51 | 1.590 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 411 | 152 | 0.629 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 298 | 98 | 0.671 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 644 | -362 | 1.562 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 270 | -112 | 1.412 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 222 | -86 | 1.387 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 213 | -120 | 1.560 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 689 | -324 | 1.470 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 302 | -194 | 1.643 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 219 | -75 | 1.344 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 208 | -118 | 1.569 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 255 | -141 | 1.555 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 158 | -104 | 1.658 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 283 | -182 | 1.643 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 287 | 203 | 0.293 |
CH3NH2 | methyl amine | 9 | A' | 780 | 575 | -205 | 1.357 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 496 | -191 | 1.384 | |
CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 578 | -195 | 1.338 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 523 | 235 | 0.552 |
HNCO | Isocyanic acid | 4 | A' | 777 | 581 | -196 | 1.337 | |
HNCO | Isocyanic acid | 5 | A' | 577 | 302 | -276 | 1.914 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 99 | -73 | 1.740 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 56 | -19 | 1.343 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 31 | -56 | 2.833 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 99 | -89 | 1.898 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 57 | 30 | 0.473 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 126 | 67 | 0.468 | |
CHSNH2 | thioformamide | 12 | A" | 393 | 563 | 170 | 0.698 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 29 | -31 | 2.042 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 103 | -151 | 2.459 |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 145 | -54 | 1.370 |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 392 | 138 | 0.648 | |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 555 | 178 | 0.679 |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 555 | 178 | 0.679 |
N2H4 | Hydrazine | 12 | B | 966 | 659 | -307 | 1.467 | |
SiC | silicon monocarbide | 1 | Σ | 953 | 683 | -270 | 1.395 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 107 | -133 | 2.250 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 981 | -410 | 1.418 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3471 | 871 | 0.749 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 63 | -99 | 2.579 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 125 | 64 | 0.490 | |
HCNO | fulminic acid | 3 | Σ | 1254 | 906 | -348 | 1.385 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 458 | 234 | 0.489 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 181 | -67 | 1.369 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 754 | -2325 | 4.084 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 296 | 159 | 0.463 | |
HCCBr | bromoacetylene | 4 | Π | 618 | 951 | 333 | 0.650 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 180 | -79 | 1.437 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 70 | -47 | 1.672 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 164 | -286 | 2.745 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 520 | 183 | 0.648 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 350 | -373 | 2.067 | |
MgO | magnesium oxide | 1 | Σ | 775 | 564 | -211 | 1.375 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 443 | 186 | 0.580 | |
ZnO | zinc monoxide | 1 | Σ | 720 | 509 | -211 | 1.414 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 253 | -97 | 1.385 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 219 | 75 | 0.658 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 114 | -57 | 1.496 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 550 | -197 | 1.358 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 843 | 294 | 0.652 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 438 | -168 | 1.383 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 434 | -182 | 1.420 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 363 | -162 | 1.447 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 247 | -100 | 1.405 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 344 | 110 | 0.680 |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 127 | -137 | 2.077 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 90 | -268 | 3.997 |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 351 | 108 | 0.692 | |
HCCN | cyanomethylene | 5 | Π | 129 | -267 | -396 | -0.483 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 837 | -432 | 1.517 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 619 | -229 | 1.370 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 354 | -190 | 1.538 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 255 | -130 | 1.509 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 242 | -146 | 1.605 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 314 | -225 | 1.717 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 769 | -733 | 1.953 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 345 | -208 | 1.601 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 329 | -204 | 1.618 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 302 | -191 | 1.634 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 233 | -85 | 1.362 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 294 | -135 | 1.457 | |
HO2 | Hydroperoxy radical | 3 | A' | 1098 | 810 | -287 | 1.354 | |
CCl | carbon monochloride | 1 | Σ | 866 | 624 | -242 | 1.387 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 506 | -214 | 1.423 | |
CH2CHO | Vinyloxy radical | 11 | A" | 557 | 802 | 245 | 0.694 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -235 | -637 | -1.707 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 872 | -410 | 1.470 | |
HCP+ | Phosphaethyne cation | 3 | Π | 718 | 371 | -346 | 1.931 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 729 | -336 | 1.461 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 277 | -221 | 1.800 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 836 | -555 | 1.664 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 325 | -205 | 1.631 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 548 | 215 | 0.607 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 693 | -487 | 1.702 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 172 | -866 | 6.038 | |
HClO4 | perchloric acid | 5 | A' | 711 | 127 | -584 | 5.595 | |
HClO4 | perchloric acid | 6 | A' | 569 | 92 | -477 | 6.173 | |
HClO4 | perchloric acid | 7 | A' | 548 | 70 | -478 | 7.778 | |
HClO4 | perchloric acid | 8 | A' | 405 | 60 | -345 | 6.779 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 203 | -1039 | 6.106 | |
HClO4 | perchloric acid | 10 | A" | 576 | 183 | -393 | 3.143 | |
HClO4 | perchloric acid | 11 | A" | 408 | 50 | -358 | 8.172 | |
HClO4 | perchloric acid | 12 | A" | 191 | -115 | -306 | -1.662 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 202 | -71 | 1.351 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 385 | -135 | 1.350 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 540 | -410 | 1.759 |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 789 | -347 | 1.440 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 607 | -225 | 1.370 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 368 | -180 | 1.490 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 298 | -124 | 1.417 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 249 | -130 | 1.523 | |
H2SO4 | Sulfuric acid | 11 | B | 1157 | 790 | -367 | 1.465 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 338 | -220 | 1.649 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 325 | -181 | 1.557 | |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 748 | -503 | 1.672 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 213 | -71 | 1.331 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 59 | -312 | 6.320 |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 117 | -48 | 1.407 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 856 | -479 | 1.559 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 395 | -135 | 1.341 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 283 | -110 | 1.387 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 934 | 320 | 0.658 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 128 | -100 | 1.784 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 316 | 109 | 0.655 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 808 | -435 | 1.538 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 793 | -357 | 1.450 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 612 | -211 | 1.345 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 361 | -201 | 1.559 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 340 | -211 | 1.621 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 330 | -188 | 1.570 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 284 | -125 | 1.439 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 252 | -138 | 1.545 | |
FNO3 | Fluorine nitrate | 9 | torsion | A" | 152 | 100 | -52 | 1.514 |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 397 | -433 | 2.090 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 627 | -578 | 1.921 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 411 | -166 | 1.404 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 268 | -140 | 1.525 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 152 | -66 | 1.438 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 183 | -99 | 1.545 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 246 | -142 | 1.576 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 726 | -708 | 1.976 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 232 | -130 | 1.561 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 931 | -354 | 1.380 | |
N2O | Nitrous oxide | 3 | Π | 589 | 401 | -188 | 1.468 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 64 | -31 | 1.476 |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 921 | -401 | 1.436 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 247 | -86 | 1.346 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 205 | -68 | 1.331 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 70 | -30 | 1.419 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 199 | -83 | 1.417 | |
O3 | Ozone | 3 | B2 | 1042 | 768 | -274 | 1.357 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 365 | -425 | 2.163 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 158 | -260 | 2.641 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 465 | -358 | 1.770 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 611 | -334 | 1.547 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 259 | -189 | 1.728 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 807 | -303 | 1.375 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1172 | -704 | 1.600 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 481 | -158 | 1.330 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 295 | 90 | 0.696 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 127 | 64 | 0.496 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 360 | -194 | 1.537 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 596 | -222 | 1.373 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 330 | -194 | 1.588 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 119 | -268 | 3.257 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 198 | 89 | 0.550 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 390 | -814 | 3.088 | |
SiN | Silicon nitride | 1 | Σ | 1138 | 341 | -798 | 3.341 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 221 | -112 | 1.508 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 577 | -424 | 1.735 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 24 | -1009 | 43.195 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -369 | -566 | -0.532 | |
C3 | carbon trimer | 3 | Πu | 63 | 248 | 185 | 0.255 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 254 | -255 | 2.006 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 395 | -605 | 2.534 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 915 | -413 | 1.451 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 506 | 153 | 0.697 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 26 | -792 | 31.945 | |
AlS | Aluminum sulfide | 1 | Σ | 610 | 381 | -229 | 1.600 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 826 | -400 | 1.484 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -262 | -856 | -2.267 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 205 | -76 | 1.373 | |
S3 | Sulfur trimer | 3 | B2 | 680 | 499 | -181 | 1.362 | |
SeBr | Selenium monobromide | 1 | Σ | 316 | 165 | -150 | 1.909 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 514 | -177 | 1.344 | |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1056 | -361 | 1.341 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 348 | -134 | 1.384 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 247 | -89 | 1.358 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 435 | -180 | 1.413 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 206 | -95 | 1.460 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 117 | -66 | 1.568 |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1485 | -698 | 1.470 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2056 | 455 | 0.779 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 348 | -156 | 1.448 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 410 | -182 | 1.443 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 305 | -136 | 1.444 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 190 | -83 | 1.436 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 798 | -345 | 1.433 | |
HSSSH | trisulfane | 5 | A' | 240 | 170 | -70 | 1.414 | |
HOClO | Chlorous acid | 3 | A | 978 | 698 | -280 | 1.402 | |
HOClO | Chlorous acid | 4 | A | 592 | 273 | -319 | 2.168 | |
NBr | nitrogen monobromide | 1 | Σ | 682 | 96 | -586 | 7.119 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 629 | -325 | 1.516 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 643 | -577 | 1.897 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 665 | -300 | 1.451 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 389 | -207 | 1.532 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 91 | -33 | 1.360 |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 2 | -841 | 540.972 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 209 | -367 | 2.755 | |
BrO | Bromine monoxide | 1 | Σ | 716 | 73 | -643 | 9.761 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 279 | -561 | 3.010 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 392 | -155 | 1.396 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 304 | -135 | 1.444 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 482 | -303 | 1.628 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 218 | -341 | 2.559 | |
B4H10 | Tetraborane(10) | 18 | A2 | 737 | 551 | -186 | 1.337 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 397 | -265 | 1.666 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 891 | -481 | 1.539 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 257 | -315 | 2.225 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 332 | -115 | 1.345 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 217 | 86 | 0.607 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 605 | 365 | 0.397 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 408 | -192 | 1.470 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 303 | -156 | 1.514 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 310 | -147 | 1.473 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 573 | -227 | 1.396 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 231 | -81 | 1.350 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 256 | -236 | 1.920 | |
AlN | Aluminum nitride | 1 | Σ | 747 | 548 | -199 | 1.362 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 478 | -312 | 1.654 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 312 | -162 | 1.518 | |
F3- | trifluoride anion | 2 | Σu | 550 | 390 | -160 | 1.409 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 252 | -123 | 1.489 | |
H2NN | Isodiazene | 1 | A1 | 2862 | 3288 | 426 | 0.870 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3384 | 579 | 0.829 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 335 | 287 | 0.143 | |
SF3 | Sulfur trifluoride | 5 | A" | 682 | 309 | -372 | 2.204 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 359 | -181 | 1.505 | |
Si2H2 | disilyne | 6 | B2 | 1100 | 789 | -311 | 1.394 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 394 | -268 | 1.679 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 610 | 295 | 0.516 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2980 | 772 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2283 | 662 | 0.710 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 638 | -525 | 1.824 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 346 | -144 | 1.414 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 424 | -484 | 2.139 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 305 | -447 | 2.466 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 356 | -437 | 2.228 | |
ONNO | NO dimer | 2 | A1 | 239 | 416 | 176 | 0.576 | |
ONNO | NO dimer | 3 | A1 | 135 | 342 | 207 | 0.394 | |
ONNO | NO dimer | 6 | B2 | 429 | 812 | 383 | 0.529 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 381 | -318 | 1.833 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 220 | 120 | 0.456 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 617 | 211 | 0.658 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 592 | 212 | 0.642 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 540 | -470 | 1.871 |