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
B3LYP/6-31G
Calculated values were scaled by 0.962.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 177 | 64 | 0.639 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 181 | -59 | 1.324 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 95 | -42 | 1.445 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 95 | -31 | 1.321 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 414 | 155 | 0.626 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 329 | 129 | 0.608 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 759 | -247 | 1.325 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 282 | -100 | 1.356 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 231 | -77 | 1.336 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 217 | -116 | 1.532 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 775 | -238 | 1.308 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 540 | -163 | 1.302 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 334 | -162 | 1.484 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 209 | -85 | 1.410 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 197 | -129 | 1.657 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 262 | -134 | 1.514 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 156 | -106 | 1.675 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 295 | -170 | 1.579 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -473 | -557 | -0.178 |
CH3NH2 | methyl amine | 9 | A' | 780 | 561 | -219 | 1.391 | |
CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 596 | -177 | 1.298 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 514 | 226 | 0.561 |
HNCO | Isocyanic acid | 4 | A' | 777 | 539 | -238 | 1.441 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 79 | -93 | 2.170 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 131 | -35 | 1.270 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 53 | -15 | 1.283 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 209 | -67 | 1.318 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 59 | -16 | 1.277 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 90 | -46 | 1.509 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 49 | -61 | 2.256 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.256 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 70 | -21 | 1.299 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 416 | -1026 | 3.469 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 819 | -332 | 1.406 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2995 | 2724 | 0.090 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 99 | -26 | 1.259 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 103 | -85 | 1.828 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 63 | 36 | 0.432 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 145 | 86 | 0.406 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 86 | -44 | 1.514 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 12 | -48 | 5.203 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 47 | -18 | 1.389 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 229 | -59 | 1.259 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 113 | -141 | 2.248 |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 143 | -56 | 1.387 |
C2H2N2O | Furazan | 15 | B2 | 888 | 619 | -269 | 1.435 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 148 | -45 | 1.303 | |
N2H4 | Hydrazine | 6 | A | 780 | 621 | -159 | 1.257 | |
N2H4 | Hydrazine | 12 | B | 966 | 566 | -400 | 1.705 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 97 | -143 | 2.467 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 970 | -421 | 1.435 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 297 | 94 | 0.685 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 782 | -202 | 1.258 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 80 | -82 | 2.014 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 942 | -286 | 1.304 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 142 | 81 | 0.430 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 350 | 126 | 0.641 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 195 | -53 | 1.273 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 704 | -2374 | 4.370 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 293 | 156 | 0.467 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 181 | -78 | 1.431 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 177 | -50 | 1.280 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 132 | -54 | 1.407 |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 408 | -101 | 1.248 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 190 | -50 | 1.262 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 74 | -43 | 1.580 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 216 | -58 | 1.267 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 757 | -239 | 1.316 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 153 | -117 | 1.767 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 145 | -305 | 3.102 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 660 | -249 | 1.378 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 534 | -188 | 1.353 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 123 | -73 | 1.590 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 421 | 165 | 0.609 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 211 | -89 | 1.422 |
SiF2 | Silicon difluoride | 2 | A1 | 345 | 276 | -69 | 1.249 | |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 216 | -62 | 1.289 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 232 | -118 | 1.509 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 215 | 71 | 0.671 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 352 | -104 | 1.296 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 584 | -174 | 1.298 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 526 | -221 | 1.421 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 481 | -169 | 1.350 | |
HCCl | Chloromethylene | 3 | A' | 812 | 647 | -164 | 1.254 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 115 | -55 | 1.478 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 129 | -45 | 1.354 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 579 | -194 | 1.335 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 376 | -240 | 1.637 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 316 | -209 | 1.663 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 206 | -141 | 1.685 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 383 | 149 | 0.611 |
ClCO | carbonyl monochloride | 2 | A' | 570 | 442 | -128 | 1.289 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 189 | -146 | 1.773 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 874 | -262 | 1.300 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 150 | -114 | 1.761 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 102 | -256 | 3.510 |
HCCN | cyanomethylene | 5 | Π | 129 | -55 | -184 | -2.360 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 879 | -390 | 1.444 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 638 | -210 | 1.330 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 338 | -206 | 1.609 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 218 | -167 | 1.763 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 221 | -167 | 1.757 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 689 | -196 | 1.285 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 310 | -229 | 1.737 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 992 | -510 | 1.514 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 330 | -223 | 1.677 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 418 | -197 | 1.470 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 290 | -179 | 1.615 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 420 | -119 | 1.284 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 595 | -183 | 1.307 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 505 | -184 | 1.364 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 342 | -191 | 1.559 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 307 | -186 | 1.606 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 216 | -102 | 1.472 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 280 | -149 | 1.531 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 274 | 84 | 0.694 | |
CCl | carbon monochloride | 1 | Σ | 866 | 687 | -179 | 1.260 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 575 | -145 | 1.253 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 506 | -154 | 1.304 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 125 | -277 | 3.205 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 868 | -284 | 1.327 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 376 | -142 | 1.378 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 967 | -394 | 1.408 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 742 | -323 | 1.434 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 275 | -223 | 1.813 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 947 | -444 | 1.469 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 334 | -196 | 1.585 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 373 | -93 | 1.248 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 1011 | -296 | 1.293 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 726 | -454 | 1.626 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 626 | -412 | 1.658 | |
HClO4 | perchloric acid | 5 | A' | 711 | 464 | -247 | 1.532 | |
HClO4 | perchloric acid | 6 | A' | 569 | 290 | -279 | 1.962 | |
HClO4 | perchloric acid | 7 | A' | 548 | 276 | -272 | 1.987 | |
HClO4 | perchloric acid | 8 | A' | 405 | 190 | -215 | 2.132 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 724 | -518 | 1.715 | |
HClO4 | perchloric acid | 10 | A" | 576 | 293 | -283 | 1.968 | |
HClO4 | perchloric acid | 11 | A" | 408 | 201 | -207 | 2.032 | |
HClO4 | perchloric acid | 12 | A" | 191 | -97 | -288 | -1.974 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 648 | -413 | 1.638 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 505 | -210 | 1.416 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 279 | -270 | 1.967 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 744 | -571 | 1.769 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 294 | -295 | 2.000 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 189 | -216 | 2.138 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 173 | -100 | 1.576 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 556 | -1235 | 3.222 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 641 | -175 | 1.272 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 415 | -160 | 1.386 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 382 | -151 | 1.395 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 139 | -35 | 1.255 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 355 | -165 | 1.463 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 441 | -509 | 2.156 |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 835 | -301 | 1.361 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 591 | -240 | 1.407 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 343 | -205 | 1.599 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 275 | -147 | 1.535 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 210 | -168 | 1.801 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 141 | -83 | 1.583 | |
H2SO4 | Sulfuric acid | 10 | B | 1452 | 1154 | -299 | 1.259 | |
H2SO4 | Sulfuric acid | 11 | B | 1157 | 925 | -232 | 1.251 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 653 | -229 | 1.351 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 324 | -234 | 1.722 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 307 | -199 | 1.650 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 182 | -105 | 1.579 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 182 | -105 | 1.579 |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 945 | -306 | 1.324 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 362 | -130 | 1.360 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 238 | -106 | 1.445 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 117 | -77 | 1.655 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 353 | -102 | 1.289 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 203 | -81 | 1.396 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 190 | -62 | 1.329 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 138 | -60 | 1.439 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 79 | -292 | 4.697 |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 108 | -57 | 1.524 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 988 | -347 | 1.351 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 353 | -178 | 1.503 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 218 | -160 | 1.731 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 261 | -131 | 1.502 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 889 | -321 | 1.361 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 350 | -137 | 1.393 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 246 | -98 | 1.397 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 702 | -190 | 1.270 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 362 | -170 | 1.468 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 93 | -135 | 2.462 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 265 | -88 | 1.334 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 366 | -109 | 1.297 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 205 | -63 | 1.304 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 322 | -115 | 1.355 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 293 | -112 | 1.384 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 185 | -79 | 1.429 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 335 | 128 | 0.617 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 181 | -61 | 1.337 | |
BrF3 | Bromine trifluoride | 4 | B1 | 242 | 194 | -48 | 1.249 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 267 | -83 | 1.311 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1130 | -356 | 1.315 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 957 | -286 | 1.299 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 856 | -294 | 1.344 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 670 | -226 | 1.337 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 611 | -212 | 1.346 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 340 | -222 | 1.655 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 321 | -230 | 1.718 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 317 | -201 | 1.635 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 262 | -147 | 1.563 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 218 | -172 | 1.790 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 149 | -117 | 1.787 | |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 537 | -146 | 1.272 | |
BrF5 | bromine pentafluoride | 2 | A1 | 587 | 467 | -120 | 1.257 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 265 | -104 | 1.394 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 220 | -92 | 1.417 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 298 | -117 | 1.394 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 157 | -80 | 1.513 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 92 | -24 | 1.264 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 194 | -134 | 1.689 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 227 | -101 | 1.446 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 281 | -161 | 1.575 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 829 | -376 | 1.454 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 390 | -187 | 1.479 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 251 | -157 | 1.625 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 119 | -99 | 1.827 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 164 | -118 | 1.721 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 395 | -191 | 1.483 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 229 | -159 | 1.696 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 962 | -472 | 1.490 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 216 | -146 | 1.679 | |
N2O | Nitrous oxide | 3 | Π | 589 | 438 | -151 | 1.344 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 425 | -121 | 1.286 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 371 | -95 | 1.256 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 151 | -51 | 1.337 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 72 | -23 | 1.317 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 177 | -67 | 1.378 | |
SiHCl3 | Trichlorosilane | 6 | E | 176 | 141 | -35 | 1.248 | |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1012 | -310 | 1.306 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 353 | -128 | 1.362 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 191 | -75 | 1.394 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 444 | -146 | 1.329 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 237 | -96 | 1.406 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 131 | -56 | 1.424 | |
SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 338 | -86 | 1.255 | |
SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 117 | -33 | 1.283 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 291 | -103 | 1.353 | |
PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 360 | -105 | 1.291 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 222 | -77 | 1.345 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 439 | -153 | 1.350 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 195 | -78 | 1.402 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 62 | -38 | 1.617 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 189 | -93 | 1.492 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 544 | -246 | 1.453 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 242 | -176 | 1.727 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 592 | -231 | 1.389 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 664 | -282 | 1.425 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 279 | -168 | 1.603 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 696 | -414 | 1.595 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 453 | -186 | 1.410 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 728 | -376 | 1.516 | |
S8 | Octasulfur | 2 | A1 | 218 | 166 | -52 | 1.311 | |
S8 | Octasulfur | 3 | B1 | 411 | 300 | -111 | 1.370 | |
S8 | Octasulfur | 4 | B2 | 243 | 187 | -56 | 1.297 | |
S8 | Octasulfur | 6 | E1 | 191 | 149 | -42 | 1.279 | |
S8 | Octasulfur | 8 | E2 | 152 | 115 | -37 | 1.327 | |
S8 | Octasulfur | 10 | E3 | 437 | 338 | -99 | 1.291 | |
S8 | Octasulfur | 11 | E3 | 248 | 190 | -58 | 1.307 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 200 | -65 | 1.328 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 138 | 75 | 0.456 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 420 | -105 | 1.251 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 149 | -59 | 1.400 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 413 | -122 | 1.295 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 507 | -126 | 1.248 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 269 | -284 | 2.056 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 290 | -235 | 1.810 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 189 | -198 | 2.044 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 201 | 92 | 0.542 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -253 | -450 | -0.776 | |
C3 | carbon trimer | 3 | Πu | 63 | 211 | 147 | 0.301 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 315 | 127 | 0.597 |
PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 829 | -247 | 1.298 | |
PO2 | Phosphorus dioxide | 2 | A1 | 397 | 316 | -81 | 1.256 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 846 | -482 | 1.570 | |
P4 | Phosphorus tetramer | 2 | E | 361 | 289 | -72 | 1.249 | |
P4 | Phosphorus tetramer | 3 | T2 | 467 | 373 | -94 | 1.253 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 447 | -147 | 1.330 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 465 | 184 | 0.604 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 328 | -89 | 1.272 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 88 | -68 | 1.765 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 326 | -83 | 1.256 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 242 | -64 | 1.266 | |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1101 | -316 | 1.287 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 682 | -191 | 1.280 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 345 | -127 | 1.369 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 325 | -157 | 1.484 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 227 | -109 | 1.483 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 149 | -51 | 1.342 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 429 | -186 | 1.433 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 193 | -108 | 1.560 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 135 | -48 | 1.357 |
FSSF | Difluorodisulfane | 6 | B | 320 | 222 | -98 | 1.441 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 171 | -64 | 1.373 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1522 | -661 | 1.434 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2107 | 506 | 0.760 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 677 | -185 | 1.273 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 550 | -156 | 1.283 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 408 | -195 | 1.478 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 274 | -130 | 1.473 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 301 | -203 | 1.675 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 354 | -239 | 1.675 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 263 | -178 | 1.679 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 158 | -115 | 1.723 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 248 | -107 | 1.433 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 889 | -254 | 1.286 | |
HSSSH | trisulfane | 8 | B | 480 | 383 | -97 | 1.254 | |
HSSSH | trisulfane | 5 | A' | 240 | 157 | -83 | 1.532 | |
HSSSH | trisulfane | 8 | A" | 480 | 384 | -96 | 1.250 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 266 | -100 | 1.376 | |
HOClO | Chlorous acid | 3 | A | 978 | 713 | -265 | 1.372 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 611 | -343 | 1.561 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 496 | -136 | 1.274 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 462 | -134 | 1.290 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 204 | -69 | 1.339 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 320 | -86 | 1.267 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 222 | -68 | 1.306 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 643 | -166 | 1.258 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 454 | -123 | 1.270 | |
FOO | Dioxygen monofluoride radical | 2 | A' | 579 | 356 | -223 | 1.626 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 201 | -175 | 1.870 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 436 | -111 | 1.256 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 250 | -164 | 1.654 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 114 | -87 | 1.761 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 342 | -97 | 1.283 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 542 | -243 | 1.448 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 213 | -346 | 2.621 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 408 | -254 | 1.621 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 354 | 118 | 0.667 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1080 | -292 | 1.270 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 293 | -73 | 1.251 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 405 | -167 | 1.411 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 621 | 381 | 0.387 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.333 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 439 | -161 | 1.367 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1073 | -336 | 1.313 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 331 | -127 | 1.384 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 876 | -290 | 1.331 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 512 | -167 | 1.327 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 277 | -103 | 1.371 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 622 | -177 | 1.285 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 239 | -73 | 1.304 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 630 | -218 | 1.346 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 234 | -258 | 2.098 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 417 | -238 | 1.571 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 731 | -182 | 1.250 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 504 | -128 | 1.254 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 523 | -267 | 1.510 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 302 | -172 | 1.569 | |
H2OH2O | water dimer | 7 | A' | 143 | 227 | 84 | 0.631 | |
H2OH2O | water dimer | 8 | A' | 103 | 156 | 53 | 0.660 | |
H2OH2O | water dimer | 10 | A" | 523 | 752 | 229 | 0.696 | |
H2OH2O | water dimer | 11 | A" | 108 | 158 | 50 | 0.685 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 226 | -149 | 1.660 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 30 | -18 | 1.606 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 784 | -438 | 1.558 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 533 | -161 | 1.303 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 286 | -196 | 1.686 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 184 | -135 | 1.735 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 117 | -107 | 1.916 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 296 | -203 | 1.686 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 242 | -170 | 1.699 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 353 | -187 | 1.528 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 515 | -147 | 1.286 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 344 | -106 | 1.308 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 620 | 305 | 0.508 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2987 | 779 | 0.739 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2166 | 545 | 0.749 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 877 | -286 | 1.327 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 334 | -156 | 1.469 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 461 | -331 | 1.718 | |
ONNO | NO dimer | 2 | A1 | 239 | 406 | 167 | 0.589 | |
ONNO | NO dimer | 3 | A1 | 135 | 260 | 126 | 0.517 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 213 | 96 | 0.549 |
ONNO | NO dimer | 6 | B2 | 429 | 639 | 210 | 0.672 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 546 | -153 | 1.280 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 322 | -81 | 1.253 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 179 | 79 | 0.558 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 427 | -125 | 1.293 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 191 | -86 | 1.453 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 171 | -99 | 1.575 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 142 | -70 | 1.489 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 769 | -527 | 1.686 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 587 | -510 | 1.870 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 563 | -196 | 1.349 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 324 | -214 | 1.662 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 805 | -397 | 1.494 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 563 | -447 | 1.795 |