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
mPW1PW91/3-21G
Calculated values were scaled by 0.9546.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 177 | -63 | 1.356 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 104 | -33 | 1.313 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 95 | -31 | 1.327 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 400 | 141 | 0.648 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 367 | 167 | 0.545 |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 293 | -89 | 1.304 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 225 | -108 | 1.482 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 388 | -108 | 1.279 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 233 | -61 | 1.259 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 194 | -132 | 1.678 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 271 | -125 | 1.464 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 166 | -96 | 1.579 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 309 | -156 | 1.503 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -487 | -571 | -0.173 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 466 | -238 | 1.510 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 115 | -170 | 2.475 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 576 | -162 | 1.281 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 499 | 211 | 0.578 |
HNCO | Isocyanic acid | 4 | A' | 777 | 577 | -200 | 1.346 | |
HNCO | Isocyanic acid | 5 | A' | 577 | 423 | -154 | 1.364 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 98 | -74 | 1.764 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 201 | -75 | 1.374 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 77 | -59 | 1.777 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 65 | -45 | 1.681 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 416 | -1026 | 3.469 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.409 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2931 | 1470 | 0.499 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3000 | 2036 | 0.321 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 298 | -79 | 1.266 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 98 | -90 | 1.911 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 68 | 41 | 0.398 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 166 | 107 | 0.356 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 196 | 69 | 0.648 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 79 | -51 | 1.652 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 16 | -44 | 3.792 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 22 | -43 | 2.915 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 221 | -67 | 1.303 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 127 | -127 | 2.003 |
N2H4 | Hydrazine | 6 | A | 780 | 607 | -173 | 1.286 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 36 | -12 | 1.325 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 61 | -179 | 3.934 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 997 | -394 | 1.395 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 759 | 256 | 0.663 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 319 | 116 | 0.637 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3396 | 796 | 0.766 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 254 | -74 | 1.289 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 114 | -48 | 1.416 | |
CH3CCCH3 | 2-Butyne | 6 | A2" | 2938 | 1402 | -1536 | 2.095 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 957 | -271 | 1.283 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 146 | 85 | 0.417 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 530 | 306 | 0.423 |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -101 | -235 | -1.333 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 720 | -2359 | 4.277 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 300 | 163 | 0.457 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 78 | -24 | 1.309 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 78 | -24 | 1.309 |
HCCBr | bromoacetylene | 5 | Π | 295 | 423 | 128 | 0.698 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 179 | -80 | 1.447 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 224 | -71 | 1.316 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 175 | -52 | 1.295 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 130 | -56 | 1.429 |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 189 | -51 | 1.270 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 74 | -43 | 1.579 |
C6H6 | Benzvalene | 10 | A1 | 996 | 781 | -215 | 1.275 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 114 | -336 | 3.955 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 567 | 230 | 0.595 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 910 | 406 | 0.554 | |
C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 685 | 213 | 0.689 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 543 | -179 | 1.329 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -74 | -270 | -2.638 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 402 | 145 | 0.638 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 270 | -80 | 1.297 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 220 | 76 | 0.656 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 343 | -113 | 1.329 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 582 | -176 | 1.302 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 344 | -103 | 1.299 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 519 | -228 | 1.440 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 501 | -149 | 1.297 | |
HCCl | Chloromethylene | 3 | A' | 812 | 631 | -180 | 1.286 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 547 | 175 | 0.679 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 472 | -134 | 1.285 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 430 | -186 | 1.433 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 361 | -164 | 1.454 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 233 | -114 | 1.490 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 403 | 169 | 0.581 |
ClCO | carbonyl monochloride | 2 | A' | 570 | 392 | -178 | 1.455 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 148 | -187 | 2.262 | |
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 | 1.832 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 98 | -260 | 3.658 |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 348 | 105 | 0.699 | |
HCCN | cyanomethylene | 4 | Π | 383 | 587 | 204 | 0.652 | |
HCCN | cyanomethylene | 5 | Π | 129 | 360 | 231 | 0.358 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 395 | -149 | 1.379 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 260 | -125 | 1.482 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 267 | -121 | 1.455 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 359 | -180 | 1.503 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1178 | -324 | 1.275 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 384 | -169 | 1.441 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 618 | -160 | 1.259 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 537 | -152 | 1.282 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 393 | -140 | 1.355 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 337 | -156 | 1.462 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 238 | -80 | 1.335 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 295 | -134 | 1.454 | |
CCl | carbon monochloride | 1 | Σ | 866 | 650 | -217 | 1.333 | |
CCl+ | carbon monochloride cation | 1 | Σ | 1165 | 921 | -244 | 1.265 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -156 | -558 | -2.575 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 833 | -232 | 1.279 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 309 | -189 | 1.614 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1100 | -291 | 1.265 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 393 | -137 | 1.350 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 606 | 273 | 0.549 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 851 | -329 | 1.387 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 701 | -337 | 1.480 | |
HClO4 | perchloric acid | 5 | A' | 711 | 528 | -183 | 1.348 | |
HClO4 | perchloric acid | 6 | A' | 569 | 341 | -228 | 1.670 | |
HClO4 | perchloric acid | 7 | A' | 548 | 321 | -227 | 1.707 | |
HClO4 | perchloric acid | 8 | A' | 405 | 218 | -187 | 1.861 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 854 | -388 | 1.454 | |
HClO4 | perchloric acid | 10 | A" | 576 | 348 | -228 | 1.654 | |
HClO4 | perchloric acid | 11 | A" | 408 | 243 | -165 | 1.679 | |
HClO4 | perchloric acid | 12 | A" | 191 | -205 | -396 | -0.932 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 725 | -336 | 1.463 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 555 | -160 | 1.289 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 326 | -223 | 1.686 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 877 | -438 | 1.499 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 348 | -241 | 1.693 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 228 | -177 | 1.774 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 122 | -150 | 2.230 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 689 | -1102 | 2.601 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 457 | -118 | 1.257 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 393 | -127 | 1.323 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 694 | -256 | 1.369 |
H2SO4 | Sulfuric acid | 5 | A | 548 | 408 | -140 | 1.343 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 255 | -123 | 1.483 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 156 | -68 | 1.433 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 380 | -178 | 1.470 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 360 | -146 | 1.404 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 205 | -83 | 1.404 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 205 | -83 | 1.404 |
SOCl2 | thionyl chloride | 2 | A' | 492 | 376 | -116 | 1.308 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 242 | -102 | 1.423 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 114 | -80 | 1.701 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 204 | -80 | 1.392 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 187 | -65 | 1.351 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 140 | -58 | 1.411 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 70 | -301 | 5.268 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1447 | -426 | 1.294 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 606 | -244 | 1.402 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 117 | -48 | 1.408 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 398 | -132 | 1.333 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 255 | -122 | 1.480 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 300 | -93 | 1.309 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 957 | -253 | 1.265 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 937 | 323 | 0.656 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 411 | -121 | 1.293 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 123 | -105 | 1.848 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 345 | -92 | 1.266 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 313 | -92 | 1.292 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 190 | -74 | 1.388 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 256 | -86 | 1.336 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 184 | -58 | 1.312 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 399 | -163 | 1.409 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 372 | -179 | 1.482 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 360 | -158 | 1.439 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 296 | -113 | 1.383 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 257 | -133 | 1.520 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 192 | -74 | 1.384 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 239 | -73 | 1.308 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 313 | -102 | 1.328 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 172 | -65 | 1.376 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 42 | -30 | 1.719 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 124 | -38 | 1.307 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 90 | -26 | 1.291 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 226 | -102 | 1.454 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 244 | -84 | 1.345 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 298 | -144 | 1.484 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 931 | -274 | 1.295 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 428 | -149 | 1.347 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 269 | -139 | 1.518 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 120 | -98 | 1.819 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 158 | -124 | 1.787 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 409 | -177 | 1.433 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 237 | -151 | 1.637 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1111 | -323 | 1.291 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 216 | -146 | 1.672 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 411 | -135 | 1.327 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 146 | -56 | 1.383 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 69 | -26 | 1.387 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 175 | -69 | 1.394 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 356 | -125 | 1.350 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 188 | -78 | 1.412 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 440 | -150 | 1.341 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 249 | -84 | 1.337 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 136 | -51 | 1.376 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 298 | -96 | 1.321 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 220 | -79 | 1.361 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 454 | -138 | 1.303 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 194 | -79 | 1.404 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 57 | -43 | 1.755 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 189 | -93 | 1.493 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 534 | -256 | 1.479 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 261 | -157 | 1.599 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 622 | -201 | 1.322 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 682 | -263 | 1.386 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 308 | -140 | 1.454 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 738 | -372 | 1.504 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 699 | -405 | 1.580 | |
S8 | Octasulfur | 2 | A1 | 218 | 160 | -58 | 1.365 | |
S8 | Octasulfur | 4 | B2 | 243 | 177 | -66 | 1.370 | |
S8 | Octasulfur | 6 | E1 | 191 | 143 | -48 | 1.332 | |
S8 | Octasulfur | 8 | E2 | 152 | 113 | -39 | 1.349 | |
S8 | Octasulfur | 11 | E3 | 248 | 181 | -67 | 1.368 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 197 | -68 | 1.343 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 153 | 90 | 0.411 |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 145 | -63 | 1.434 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 423 | -112 | 1.265 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 354 | -199 | 1.563 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 348 | -176 | 1.506 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 217 | -170 | 1.784 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 193 | 84 | 0.563 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 75 | -37 | 1.488 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -146 | -342 | -1.346 | |
C3 | carbon trimer | 3 | Πu | 63 | 160 | 97 | 0.396 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 280 | 92 | 0.672 |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 944 | -384 | 1.407 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 449 | -145 | 1.323 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 453 | 172 | 0.620 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 510 | 156 | 0.694 | |
P2H4 | Diphosphine | 7 | A | 169 | 123 | -46 | 1.370 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 350 | -609 | 2.738 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 326 | -92 | 1.281 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 113 | -43 | 1.384 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 368 | -114 | 1.311 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 267 | -69 | 1.260 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 529 | -219 | 1.413 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 152 | -48 | 1.316 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 384 | -231 | 1.602 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 180 | -121 | 1.676 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 137 | -46 | 1.340 |
FSSF | Difluorodisulfane | 6 | B | 320 | 210 | -110 | 1.522 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 400 | -117 | 1.292 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 231 | -60 | 1.262 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 133 | -83 | 1.620 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 125 | -36 | 1.292 | |
NH2- | amino anion | 1 | A1 | 3122 | 2595 | -527 | 1.203 | |
NH2- | amino anion | 3 | B2 | 3190 | 2635 | -555 | 1.211 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1530 | -653 | 1.427 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2117 | 516 | 0.756 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 672 | -190 | 1.282 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 447 | -156 | 1.349 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 284 | -120 | 1.422 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 337 | -167 | 1.498 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 396 | -196 | 1.494 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 286 | -155 | 1.543 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 159 | -114 | 1.715 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 282 | -73 | 1.261 | |
HSSSH | trisulfane | 5 | A' | 240 | 152 | -88 | 1.575 | |
HOClO | Chlorous acid | 3 | A | 978 | 740 | -238 | 1.322 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 477 | -477 | 2.001 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 117 | -36 | 1.305 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2016 | -933 | 1.463 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2289 | -650 | 1.284 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 436 | 168 | 0.614 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 448 | -148 | 1.330 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 422 | -110 | 1.260 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1247 | -334 | 1.268 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 451 | -125 | 1.278 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 1084 | -403 | 1.371 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 425 | -122 | 1.287 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 292 | -121 | 1.415 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 130 | -72 | 1.555 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 576 | -209 | 1.362 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 241 | -318 | 2.316 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 396 | -266 | 1.672 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 372 | 136 | 0.634 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 439 | -133 | 1.302 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 252 | 120 | 0.524 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 608 | 368 | 0.395 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 781 | -255 | 1.327 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 460 | -140 | 1.305 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1061 | -348 | 1.328 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 345 | -114 | 1.331 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 481 | -198 | 1.412 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 276 | -104 | 1.377 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 236 | -256 | 2.084 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 495 | -160 | 1.324 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 81 | -24 | 1.291 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 554 | -166 | 1.299 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 545 | -244 | 1.448 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 302 | -172 | 1.568 | |
H2OH2O | water dimer | 6 | A' | 311 | 542 | 231 | 0.574 | |
H2OH2O | water dimer | 7 | A' | 143 | 289 | 146 | 0.495 | |
H2OH2O | water dimer | 8 | A' | 103 | 208 | 105 | 0.496 | |
H2OH2O | water dimer | 10 | A" | 523 | 876 | 353 | 0.597 | |
H2OH2O | water dimer | 11 | A" | 108 | 225 | 117 | 0.480 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 222 | -153 | 1.691 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 846 | -376 | 1.445 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 326 | -156 | 1.478 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 201 | -118 | 1.585 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 140 | -84 | 1.602 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 320 | -179 | 1.557 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 263 | -149 | 1.566 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 339 | -201 | 1.595 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 480 | -182 | 1.379 | |
ClS2 | Sulfur chloride | 3 | A' | 196 | 156 | -40 | 1.258 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 633 | 318 | 0.498 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2967 | 759 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2198 | 577 | 0.737 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 319 | -171 | 1.538 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 435 | -358 | 1.823 | |
ONNO | NO dimer | 1 | A1 | 1868 | 485 | -1384 | 3.855 | |
ONNO | NO dimer | 5 | B2 | 1789 | 701 | -1089 | 2.554 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 508 | 292 | 0.425 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 249 | -221 | 1.884 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 525 | -174 | 1.330 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 179 | 79 | 0.558 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 422 | -130 | 1.309 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 190 | -87 | 1.461 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 210 | -60 | 1.287 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1076 | -411 | 1.382 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 868 | -428 | 1.493 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 691 | -406 | 1.588 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 368 | -171 | 1.464 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 605 | 225 | 0.629 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 864 | -338 | 1.391 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 556 | -454 | 1.816 |