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/LANL2DZ
Calculated values were scaled by 0.8999.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 173 | 60 | 0.653 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 176 | -64 | 1.367 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 83 | -54 | 1.659 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 291 | 91 | 0.687 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 637 | -369 | 1.580 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 277 | -105 | 1.381 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 239 | -94 | 1.392 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 676 | -337 | 1.498 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 282 | -214 | 1.761 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 217 | -77 | 1.353 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 221 | -105 | 1.472 | |
C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 732 | -254 | 1.347 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 252 | -144 | 1.570 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 170 | -92 | 1.539 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 289 | -176 | 1.611 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 285 | 200 | 0.296 |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 1284 | -516 | 1.402 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 497 | -190 | 1.383 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 448 | -256 | 1.573 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.456 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 545 | -193 | 1.353 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 513 | 224 | 0.563 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 92 | -80 | 1.860 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 96 | -92 | 1.964 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 77 | 50 | 0.353 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 131 | 72 | 0.451 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 29 | -31 | 2.042 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 107 | -147 | 2.383 |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 146 | -53 | 1.361 |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 386 | 132 | 0.657 | |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 546 | 170 | 0.690 |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 546 | 170 | 0.690 |
N2H4 | Hydrazine | 12 | B | 966 | 662 | -304 | 1.459 | |
SiC | silicon monocarbide | 1 | Σ | 953 | 705 | -248 | 1.352 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 108 | -132 | 2.220 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 956 | -435 | 1.455 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3457 | 857 | 0.752 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 57 | -105 | 2.853 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 143 | 82 | 0.426 | |
HCNO | fulminic acid | 3 | Σ | 1254 | 864 | -390 | 1.451 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 468 | 244 | 0.479 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 180 | -68 | 1.382 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 709 | -2370 | 4.342 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.475 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 178 | -81 | 1.456 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 65 | -52 | 1.806 |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 469 | 199 | 0.576 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 222 | -228 | 2.024 | |
GaAs | Gallium arsenide | 1 | Σ | 209 | 119 | -90 | 1.763 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 382 | -341 | 1.893 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 482 | 225 | 0.532 | |
ZnO | zinc monoxide | 1 | Σ | 720 | 475 | -245 | 1.515 | |
ZnS | Zinc sulfide | 1 | Σ | 455 | 339 | -116 | 1.341 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 259 | -91 | 1.350 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.673 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 113 | -58 | 1.507 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 553 | -194 | 1.352 | |
CN | Cyano radical | 1 | Σ | 2042 | 1516 | -526 | 1.347 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 833 | 284 | 0.659 | |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 117 | -57 | 1.491 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 428 | -187 | 1.437 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 368 | -157 | 1.427 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 248 | -99 | 1.396 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 340 | 106 | 0.688 |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 130 | -134 | 2.027 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 93 | -265 | 3.847 |
HCCN | cyanomethylene | 5 | Π | 129 | -271 | -400 | -0.475 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 787 | -482 | 1.613 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 609 | -239 | 1.393 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 349 | -195 | 1.557 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 257 | -128 | 1.500 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 244 | -144 | 1.587 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 308 | -231 | 1.753 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 737 | -765 | 2.039 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 342 | -211 | 1.616 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 582 | -196 | 1.338 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 332 | -201 | 1.604 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 300 | -193 | 1.644 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 304 | -125 | 1.412 | |
CCl | carbon monochloride | 1 | Σ | 866 | 626 | -240 | 1.384 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 516 | -204 | 1.395 | |
CH2CHO | Vinyloxy radical | 11 | A" | 557 | 801 | 244 | 0.695 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -265 | -667 | -1.519 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 889 | -393 | 1.442 | |
HCP+ | Phosphaethyne cation | 3 | Π | 718 | 388 | -329 | 1.848 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1006 | -355 | 1.353 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 731 | -334 | 1.458 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 268 | -230 | 1.859 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 824 | -567 | 1.688 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 324 | -206 | 1.635 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 246 | -220 | 1.896 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 659 | -521 | 1.792 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 149 | -889 | 6.974 | |
HClO4 | perchloric acid | 5 | A' | 711 | 112 | -599 | 6.362 | |
HClO4 | perchloric acid | 6 | A' | 569 | 79 | -490 | 7.225 | |
HClO4 | perchloric acid | 7 | A' | 548 | 62 | -486 | 8.874 | |
HClO4 | perchloric acid | 8 | A' | 405 | 45 | -360 | 8.904 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 161 | -1081 | 7.734 | |
HClO4 | perchloric acid | 10 | A" | 576 | 144 | -432 | 4.006 | |
HClO4 | perchloric acid | 11 | A" | 408 | 29 | -379 | 14.277 | |
HClO4 | perchloric acid | 12 | A" | 191 | -81 | -272 | -2.368 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 725 | -336 | 1.464 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 70 | -645 | 10.175 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 46 | -503 | 11.868 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 86 | -1229 | 15.333 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 54 | -535 | 10.897 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 20 | -385 | 20.279 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 390 | -130 | 1.335 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 525 | -425 | 1.808 |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 785 | -351 | 1.448 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 602 | -230 | 1.382 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 374 | -174 | 1.464 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 306 | -116 | 1.379 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 258 | -121 | 1.467 | |
H2SO4 | Sulfuric acid | 11 | B | 1157 | 784 | -373 | 1.475 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 346 | -212 | 1.612 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 329 | -177 | 1.538 | |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 765 | -486 | 1.636 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 209 | -75 | 1.358 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 178 | -193 | 2.083 |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 850 | -485 | 1.571 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 389 | -141 | 1.363 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 286 | -107 | 1.374 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 922 | 292 | 0.683 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 949 | 335 | 0.647 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 142 | -86 | 1.607 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 788 | -455 | 1.578 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 754 | -396 | 1.526 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 604 | -219 | 1.362 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 361 | -201 | 1.558 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 342 | -209 | 1.612 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 329 | -189 | 1.573 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 287 | -122 | 1.423 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 259 | -131 | 1.505 | |
FNO3 | Fluorine nitrate | 9 | torsion | A" | 152 | 97 | -55 | 1.564 |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 48 | -24 | 1.488 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 625 | -580 | 1.928 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 399 | -178 | 1.445 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 261 | -147 | 1.564 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 148 | -70 | 1.474 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 176 | -106 | 1.603 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 240 | -148 | 1.618 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 684 | -750 | 2.095 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 230 | -132 | 1.573 | |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 4714 | 1803 | 0.617 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 865 | -420 | 1.485 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 147 | -55 | 1.379 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 60 | -35 | 1.586 |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 933 | -389 | 1.417 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 199 | -67 | 1.334 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 246 | -87 | 1.354 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 202 | -71 | 1.349 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 67 | -33 | 1.502 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 195 | -87 | 1.446 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 371 | -419 | 2.128 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 149 | -269 | 2.809 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 438 | -385 | 1.878 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 559 | -387 | 1.692 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 245 | -202 | 1.826 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 745 | -365 | 1.490 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1041 | -835 | 1.802 | |
S8 | Octasulfur | 2 | A1 | 218 | 162 | -56 | 1.343 | |
S8 | Octasulfur | 11 | E3 | 248 | 183 | -65 | 1.353 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 389 | 124 | 0.682 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 57 | -25 | 1.436 |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 387 | 146 | 0.623 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 300 | 95 | 0.684 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 110 | 47 | 0.572 |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 441 | -192 | 1.434 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 347 | -207 | 1.596 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 470 | -348 | 1.741 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 310 | -215 | 1.694 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | -220 | -607 | -1.758 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 226 | 117 | 0.482 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 536 | -219 | 1.410 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 228 | -105 | 1.458 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 557 | -445 | 1.798 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2 | -1031 | 587.782 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -464 | -660 | -0.424 | |
C3 | carbon trimer | 3 | Πu | 63 | 300 | 236 | 0.212 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 268 | -241 | 1.896 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 511 | -489 | 1.956 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 426 | 238 | 0.441 |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 866 | -462 | 1.533 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 556 | 204 | 0.634 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 479 | 156 | 0.674 | |
P4 | Phosphorus tetramer | 2 | E | 361 | 254 | -107 | 1.419 | |
P4 | Phosphorus tetramer | 3 | T2 | 467 | 337 | -130 | 1.387 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 20 | -798 | 41.262 | |
AlS | Aluminum sulfide | 1 | Σ | 610 | 381 | -229 | 1.600 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 825 | -401 | 1.487 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -336 | -931 | -1.766 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 196 | -85 | 1.436 | |
S3 | Sulfur trimer | 3 | B2 | 680 | 473 | -207 | 1.436 | |
SeBr | Selenium monobromide | 1 | Σ | 316 | 47 | -269 | 6.721 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 506 | -185 | 1.365 | |
Be(OH)2 | Beryllium hydroxide | 8 | B | 456 | 301 | -155 | 1.514 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 186 | -93 | 1.496 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 698 | 344 | 0.507 | |
Fe(CO)5 | Iron pentacarbonyl | 4 | A1' | 413 | 214 | -200 | 1.935 | |
Fe(CO)5 | Iron pentacarbonyl | 8 | A2" | 429 | 299 | -130 | 1.433 | |
Fe(CO)5 | Iron pentacarbonyl | 15 | E' | 74 | 33 | -41 | 2.228 | |
Fe(CO)5 | Iron pentacarbonyl | 17 | E" | 375 | 272 | -103 | 1.381 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 306 | -111 | 1.364 |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1024 | -393 | 1.384 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 348 | -134 | 1.384 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 250 | -86 | 1.342 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 404 | -211 | 1.521 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 203 | -98 | 1.481 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 113 | -70 | 1.623 |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 157 | -59 | 1.372 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 113 | -48 | 1.421 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1517 | -666 | 1.439 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2100 | 499 | 0.762 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 348 | -156 | 1.448 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 408 | -184 | 1.452 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 302 | -139 | 1.462 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 185 | -88 | 1.477 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 793 | -351 | 1.442 | |
HSSSH | trisulfane | 5 | A' | 240 | 163 | -77 | 1.475 | |
NBr | nitrogen monobromide | 1 | Σ | 682 | 16 | -667 | 43.552 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 634 | -320 | 1.505 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 631 | -589 | 1.934 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 642 | -323 | 1.503 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 317 | -279 | 1.881 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 85 | -39 | 1.456 |
IO | Iodine monoxide | 1 | Σ | 681 | 1 | -680 | 539.313 | |
SiBr | Silicon monobromide | 1 | Σ | 421 | 314 | -107 | 1.342 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 560 | -249 | 1.444 | |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 2 | -841 | 533.224 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 30 | -547 | 19.098 | |
BrO | Bromine monoxide | 1 | Σ | 716 | 1 | -715 | 574.684 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 272 | -568 | 3.091 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 376 | -170 | 1.453 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 319 | -120 | 1.378 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 456 | -329 | 1.722 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 214 | -345 | 2.609 | |
B4H10 | Tetraborane(10) | 18 | A2 | 737 | 540 | -197 | 1.365 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 376 | -286 | 1.758 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 54 | -182 | 4.401 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 900 | -472 | 1.524 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 257 | -315 | 2.226 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 331 | -116 | 1.351 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 214 | 82 | 0.617 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 586 | 346 | 0.410 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 746 | -290 | 1.388 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 369 | -231 | 1.625 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1041 | -368 | 1.354 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 307 | -152 | 1.495 | |
BCl | boron monochloride | 1 | Σ | 829 | 618 | -212 | 1.342 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 270 | -109 | 1.405 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 270 | -187 | 1.694 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 501 | -178 | 1.354 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 561 | -238 | 1.424 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 221 | -91 | 1.412 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 254 | -238 | 1.933 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 336 | -319 | 1.947 | |
AlN | Aluminum nitride | 1 | Σ | 747 | 542 | -205 | 1.377 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 473 | -316 | 1.668 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 327 | -146 | 1.447 | |
F3- | trifluoride anion | 2 | Σu | 550 | 227 | -323 | 2.420 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 249 | -126 | 1.508 | |
H2NN | Isodiazene | 1 | A1 | 2862 | 3295 | 433 | 0.868 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3409 | 604 | 0.823 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 2 | -46 | 21.658 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 355 | -185 | 1.523 | |
Si2H2 | disilyne | 6 | B2 | 1100 | 818 | -282 | 1.345 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | 639 | 207 | 0.677 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 599 | 284 | 0.526 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2979 | 771 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2251 | 630 | 0.720 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 337 | -153 | 1.455 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 433 | -475 | 2.095 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 341 | -411 | 2.205 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 386 | -407 | 2.054 | |
ONNO | NO dimer | 2 | A1 | 239 | 515 | 275 | 0.465 | |
ONNO | NO dimer | 3 | A1 | 135 | 347 | 212 | 0.388 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -107 | -224 | -1.098 |
ONNO | NO dimer | 6 | B2 | 429 | 823 | 394 | 0.521 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 501 | 285 | 0.431 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 247 | -223 | 1.903 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 369 | -330 | 1.893 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 278 | -125 | 1.449 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 219 | 119 | 0.457 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 602 | 196 | 0.674 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 651 | 271 | 0.584 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 483 | -527 | 2.092 |