![]() |
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/SDD
Calculated values were scaled by 0.9004.
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 | 1.366 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 83 | -54 | 1.648 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 402 | 143 | 0.644 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 291 | 91 | 0.686 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 623 | -383 | 1.616 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 276 | -106 | 1.384 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 239 | -94 | 1.393 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 658 | -355 | 1.540 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 522 | -181 | 1.346 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 287 | -209 | 1.729 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 216 | -78 | 1.361 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 222 | -104 | 1.466 | |
C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 730 | -256 | 1.350 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 255 | -141 | 1.551 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 172 | -90 | 1.520 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 294 | -171 | 1.584 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 284 | 200 | 0.296 |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 1283 | -517 | 1.403 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 479 | -208 | 1.433 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 451 | -253 | 1.561 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.451 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 551 | -187 | 1.340 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 513 | 224 | 0.563 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 94 | -78 | 1.832 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 96 | -92 | 1.966 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 77 | 50 | 0.349 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 131 | 72 | 0.451 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 29 | -31 | 2.037 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 107 | -147 | 2.364 |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 148 | -51 | 1.346 |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 387 | 133 | 0.657 | |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 546 | 170 | 0.689 |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 546 | 170 | 0.689 |
N2H4 | Hydrazine | 12 | B | 966 | 665 | -301 | 1.452 | |
SiC | silicon monocarbide | 1 | Σ | 953 | 694 | -260 | 1.374 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 109 | -131 | 2.211 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 957 | -434 | 1.454 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3458 | 858 | 0.752 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 57 | -105 | 2.851 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 144 | 83 | 0.424 | |
HCNO | fulminic acid | 3 | Σ | 1254 | 865 | -389 | 1.449 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 467 | 243 | 0.479 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 180 | -68 | 1.378 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 710 | -2368 | 4.334 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.475 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 179 | -80 | 1.444 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 66 | -51 | 1.772 |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 473 | 203 | 0.571 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 223 | -227 | 2.019 | |
GaAs | Gallium arsenide | 1 | Σ | 209 | 133 | -76 | 1.573 | |
MgO | magnesium oxide | 1 | Σ | 775 | 557 | -218 | 1.390 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 494 | 238 | 0.519 | |
ZnO | zinc monoxide | 1 | Σ | 720 | 500 | -220 | 1.439 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 253 | -97 | 1.384 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 113 | -58 | 1.507 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 547 | -200 | 1.365 | |
CN | Cyano radical | 1 | Σ | 2042 | 1517 | -526 | 1.347 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 834 | 285 | 0.659 | |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 117 | -57 | 1.485 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 437 | -179 | 1.409 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 369 | -156 | 1.422 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 249 | -98 | 1.392 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 340 | 106 | 0.688 |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 131 | -133 | 2.022 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 93 | -265 | 3.836 |
HCCN | cyanomethylene | 5 | Π | 129 | -267 | -396 | -0.483 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 805 | -464 | 1.576 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 633 | -215 | 1.340 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 366 | -178 | 1.487 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 268 | -117 | 1.435 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 255 | -133 | 1.521 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 329 | -210 | 1.639 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 813 | -689 | 1.848 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 361 | -192 | 1.531 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 571 | -207 | 1.363 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 517 | -172 | 1.333 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 338 | -195 | 1.575 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 306 | -187 | 1.609 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 308 | -121 | 1.393 | |
CCl | carbon monochloride | 1 | Σ | 866 | 616 | -250 | 1.405 | |
CH2CHO | Vinyloxy radical | 11 | A" | 557 | 801 | 244 | 0.695 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -259 | -661 | -1.554 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 907 | -375 | 1.414 | |
HCP+ | Phosphaethyne cation | 3 | Π | 718 | 423 | -294 | 1.695 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 750 | -315 | 1.420 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 286 | -212 | 1.739 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 878 | -513 | 1.584 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 349 | -181 | 1.519 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 262 | -203 | 1.774 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 652 | -528 | 1.811 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 156 | -882 | 6.660 | |
HClO4 | perchloric acid | 5 | A' | 711 | 115 | -596 | 6.204 | |
HClO4 | perchloric acid | 6 | A' | 569 | 78 | -491 | 7.318 | |
HClO4 | perchloric acid | 7 | A' | 548 | 61 | -487 | 8.914 | |
HClO4 | perchloric acid | 8 | A' | 405 | 48 | -357 | 8.458 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 168 | -1074 | 7.371 | |
HClO4 | perchloric acid | 10 | A" | 576 | 152 | -424 | 3.779 | |
HClO4 | perchloric acid | 11 | A" | 408 | 30 | -378 | 13.779 | |
HClO4 | perchloric acid | 12 | A" | 191 | -75 | -266 | -2.540 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 718 | -343 | 1.478 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 76 | -639 | 9.421 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 50 | -499 | 11.013 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 91 | -1224 | 14.496 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 57 | -532 | 10.261 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 22 | -383 | 18.408 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 528 | -422 | 1.799 |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 787 | -349 | 1.443 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 613 | -218 | 1.356 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 382 | -166 | 1.434 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 311 | -111 | 1.357 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 266 | -112 | 1.421 | |
H2SO4 | Sulfuric acid | 11 | B | 1157 | 804 | -353 | 1.439 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 362 | -196 | 1.543 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 346 | -160 | 1.462 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 206 | -82 | 1.398 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 206 | -82 | 1.398 |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 802 | -449 | 1.560 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 145 | -49 | 1.343 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 147 | -51 | 1.349 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 180 | -191 | 2.056 |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 896 | -439 | 1.491 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 922 | 292 | 0.683 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 950 | 336 | 0.646 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 147 | -81 | 1.552 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 813 | -430 | 1.529 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 791 | -359 | 1.454 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 375 | -187 | 1.499 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 360 | -191 | 1.533 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 348 | -170 | 1.491 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 297 | -112 | 1.375 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 270 | -120 | 1.442 | |
FNO3 | Fluorine nitrate | 9 | torsion | A" | 152 | 97 | -55 | 1.559 |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 38 | -34 | 1.912 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 194 | -636 | 4.279 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 660 | -545 | 1.827 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 408 | -169 | 1.415 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 271 | -137 | 1.506 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 142 | -76 | 1.534 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 178 | -104 | 1.585 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 247 | -141 | 1.573 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 745 | -689 | 1.925 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 231 | -131 | 1.569 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 868 | -417 | 1.481 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 144 | -58 | 1.403 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 57 | -38 | 1.669 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 182 | -62 | 1.342 | |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 965 | -357 | 1.370 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 359 | -122 | 1.339 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 197 | -69 | 1.351 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 250 | -83 | 1.335 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 293 | -101 | 1.345 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 199 | -74 | 1.369 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 68 | -32 | 1.477 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 192 | -90 | 1.472 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 371 | -419 | 2.129 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 151 | -267 | 2.775 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 442 | -381 | 1.862 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 552 | -394 | 1.714 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 251 | -197 | 1.786 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 738 | -372 | 1.505 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1043 | -833 | 1.798 | |
S8 | Octasulfur | 2 | A1 | 218 | 162 | -56 | 1.345 | |
S8 | Octasulfur | 9 | E2 | 56 | 40 | -16 | 1.393 | |
S8 | Octasulfur | 11 | E3 | 248 | 182 | -66 | 1.364 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 388 | 123 | 0.683 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 58 | -24 | 1.416 |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 386 | 145 | 0.625 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 299 | 94 | 0.685 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 111 | 48 | 0.568 |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 155 | -53 | 1.346 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 430 | -203 | 1.471 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 339 | -215 | 1.633 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 449 | -369 | 1.820 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 299 | -226 | 1.755 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | -262 | -649 | -1.479 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 227 | 118 | 0.480 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 509 | -246 | 1.482 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 413 | -791 | 2.917 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 210 | -123 | 1.588 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 528 | -474 | 1.897 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 161 | 49 | 0.693 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2 | -1031 | 592.798 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -365 | -562 | -0.537 | |
C3 | carbon trimer | 3 | Πu | 63 | 302 | 238 | 0.210 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 263 | -245 | 1.932 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 477 | 289 | 0.394 |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 922 | -405 | 1.440 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 530 | 177 | 0.666 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 481 | 158 | 0.671 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 22 | -795 | 36.734 | |
AlS | Aluminum sulfide | 1 | Σ | 610 | 376 | -234 | 1.623 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 846 | -380 | 1.449 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -299 | -894 | -1.985 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 195 | -86 | 1.443 | |
S3 | Sulfur trimer | 3 | B2 | 680 | 459 | -221 | 1.483 | |
SeBr | Selenium monobromide | 1 | Σ | 316 | 128 | -188 | 2.475 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 507 | -184 | 1.362 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 189 | -90 | 1.480 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 700 | 346 | 0.506 | |
Fe(CO)5 | Iron pentacarbonyl | 4 | A1' | 413 | 209 | -204 | 1.976 | |
Fe(CO)5 | Iron pentacarbonyl | 8 | A2" | 429 | 278 | -151 | 1.544 | |
Fe(CO)5 | Iron pentacarbonyl | 13 | E' | 474 | 344 | -131 | 1.381 | |
Fe(CO)5 | Iron pentacarbonyl | 15 | E' | 74 | -49 | -123 | -1.518 | |
Fe(CO)5 | Iron pentacarbonyl | 17 | E" | 375 | 270 | -105 | 1.389 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 300 | -117 | 1.389 |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 355 | -127 | 1.357 | |
HSiBr | monobromosilylene | 3 | A' | 413 | 296 | -117 | 1.396 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 397 | -218 | 1.550 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 199 | -102 | 1.510 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 110 | -73 | 1.663 |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1491 | -692 | 1.464 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2064 | 463 | 0.776 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 351 | -153 | 1.436 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 412 | -180 | 1.438 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 302 | -139 | 1.461 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 184 | -89 | 1.486 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 820 | -324 | 1.395 | |
HSSSH | trisulfane | 5 | A' | 240 | 161 | -79 | 1.489 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 395 | -136 | 1.344 | |
NBr | nitrogen monobromide | 1 | Σ | 682 | 14 | -668 | 48.165 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 632 | -322 | 1.510 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 652 | -568 | 1.870 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 655 | -311 | 1.475 | |
Br3- | tribromide anion | 2 | Σu | 214 | 153 | -61 | 1.398 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 329 | -267 | 1.811 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 86 | -38 | 1.443 |
IO | Iodine monoxide | 1 | Σ | 681 | 1 | -680 | 642.423 | |
SiBr | Silicon monobromide | 1 | Σ | 421 | 295 | -126 | 1.427 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 551 | -258 | 1.468 | |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 2 | -841 | 534.328 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 61 | -516 | 9.486 | |
BrO | Bromine monoxide | 1 | Σ | 716 | 1 | -715 | 712.962 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 293 | -547 | 2.871 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 374 | -173 | 1.461 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 327 | -112 | 1.342 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 456 | -329 | 1.722 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 215 | -344 | 2.604 | |
B4H10 | Tetraborane(10) | 18 | A2 | 737 | 541 | -196 | 1.364 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 377 | -285 | 1.757 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 57 | -179 | 4.127 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 944 | -428 | 1.454 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 244 | -328 | 2.346 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 329 | -118 | 1.359 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 219 | 87 | 0.602 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 586 | 346 | 0.410 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 747 | -289 | 1.386 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 370 | -230 | 1.624 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1041 | -368 | 1.354 | |
BCl | boron monochloride | 1 | Σ | 829 | 607 | -222 | 1.366 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 297 | -160 | 1.541 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 481 | -198 | 1.411 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 576 | -224 | 1.388 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 221 | -91 | 1.412 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 253 | -239 | 1.943 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 297 | -358 | 2.205 | |
AlBr | Aluminum monobromide | 1 | Σ | 375 | 266 | -110 | 1.412 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 448 | -341 | 1.761 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 330 | -144 | 1.435 | |
H2OH2O | water dimer | 8 | A' | 103 | 184 | 81 | 0.559 | |
H2OH2O | water dimer | 11 | A" | 108 | 174 | 66 | 0.619 | |
F3- | trifluoride anion | 2 | Σu | 550 | 227 | -323 | 2.428 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 253 | -123 | 1.486 | |
H2NN | Isodiazene | 1 | A1 | 2862 | 3296 | 434 | 0.868 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3409 | 605 | 0.823 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 4 | -44 | 13.555 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 208 | -76 | 1.366 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 351 | -189 | 1.537 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | 644 | 211 | 0.672 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 606 | 291 | 0.519 | |
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 | 434 | -474 | 2.090 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 350 | -402 | 2.150 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 391 | -401 | 2.027 | |
ONNO | NO dimer | 2 | A1 | 239 | 514 | 275 | 0.466 | |
ONNO | NO dimer | 3 | A1 | 135 | 346 | 212 | 0.388 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -106 | -223 | -1.108 |
ONNO | NO dimer | 6 | B2 | 429 | 823 | 394 | 0.521 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 504 | 288 | 0.429 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 248 | -222 | 1.892 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 378 | -321 | 1.848 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 280 | -123 | 1.438 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 241 | 141 | 0.415 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 598 | 192 | 0.678 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 651 | 271 | 0.584 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 489 | -521 | 2.067 |