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
mPW1PW91/6-31G
Calculated values were scaled by 0.9466.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 175 | 62 | 0.646 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 179 | -61 | 1.338 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 94 | -43 | 1.465 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 96 | -30 | 1.317 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 408 | 149 | 0.635 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 326 | 126 | 0.613 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 768 | -238 | 1.310 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 283 | -99 | 1.348 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 232 | -76 | 1.328 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 219 | -114 | 1.520 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 786 | -227 | 1.288 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 336 | -160 | 1.474 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 211 | -83 | 1.393 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 199 | -127 | 1.642 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 263 | -133 | 1.506 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 162 | -100 | 1.621 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 300 | -165 | 1.549 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -452 | -536 | -0.186 |
CH3NH2 | methyl amine | 9 | A' | 780 | 531 | -249 | 1.468 | |
CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 567 | -206 | 1.364 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 526 | 237 | 0.549 |
HNCO | Isocyanic acid | 4 | A' | 777 | 542 | -235 | 1.434 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 87 | -85 | 1.981 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 129 | -37 | 1.285 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 206 | -70 | 1.342 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 54 | -21 | 1.393 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 91 | -45 | 1.502 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 50 | -60 | 2.185 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.493 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 820 | -331 | 1.404 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2984 | 2713 | 0.091 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 101 | -87 | 1.862 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 49 | 22 | 0.550 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 149 | 90 | 0.395 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 83 | -47 | 1.558 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 11 | -49 | 5.598 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 38 | -27 | 1.693 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 120 | -134 | 2.114 |
KCN | Potassium cyanide | 3 | A' | 139 | 103 | -36 | 1.351 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 669 | -219 | 1.327 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 151 | -42 | 1.276 | |
N2H4 | Hydrazine | 12 | B | 966 | 505 | -461 | 1.914 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 90 | -150 | 2.657 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 982 | -409 | 1.416 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 297 | 94 | 0.684 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3448 | 848 | 0.754 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 80 | -82 | 2.029 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 957 | -271 | 1.284 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 136 | 75 | 0.447 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 378 | 154 | 0.592 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 191 | -57 | 1.296 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 710 | -2369 | 4.338 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.476 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 180 | -79 | 1.438 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 177 | -50 | 1.279 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 145 | -41 | 1.283 |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 78 | -39 | 1.505 |
C6H6 | Benzvalene | 10 | A1 | 996 | 756 | -240 | 1.317 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 198 | -72 | 1.362 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 214 | -236 | 2.098 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 648 | -261 | 1.403 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 533 | -189 | 1.354 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 130 | -65 | 1.500 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 414 | 157 | 0.620 | |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 217 | -61 | 1.282 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 233 | -117 | 1.502 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 211 | 67 | 0.683 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 348 | -108 | 1.312 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 134 | -37 | 1.275 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 536 | -211 | 1.394 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 486 | -164 | 1.337 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 115 | -55 | 1.476 |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 594 | -180 | 1.303 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 383 | -232 | 1.606 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 321 | -204 | 1.638 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 212 | -135 | 1.640 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 366 | 132 | 0.639 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 253 | -82 | 1.325 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 870 | -266 | 1.306 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 144 | -120 | 1.831 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 98 | -260 | 3.650 |
HCCN | cyanomethylene | 5 | Π | 129 | -127 | -255 | -1.019 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 892 | -377 | 1.422 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 653 | -195 | 1.299 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 343 | -201 | 1.587 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 223 | -162 | 1.726 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 223 | -165 | 1.742 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 315 | -224 | 1.710 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1010 | -492 | 1.487 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 334 | -219 | 1.656 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 416 | -199 | 1.478 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 226 | -244 | 2.080 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 417 | -122 | 1.292 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 610 | -168 | 1.275 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 514 | -175 | 1.341 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 347 | -186 | 1.536 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 315 | -178 | 1.565 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 218 | -100 | 1.456 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 288 | -141 | 1.492 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 278 | 88 | 0.684 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 190 | -212 | 2.116 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 885 | -266 | 1.301 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 379 | -139 | 1.366 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 988 | -374 | 1.378 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 758 | -307 | 1.406 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 280 | -218 | 1.777 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 969 | -422 | 1.435 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 337 | -193 | 1.574 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 747 | -433 | 1.579 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 639 | -399 | 1.623 | |
HClO4 | perchloric acid | 5 | A' | 711 | 487 | -224 | 1.461 | |
HClO4 | perchloric acid | 6 | A' | 569 | 297 | -272 | 1.917 | |
HClO4 | perchloric acid | 7 | A' | 548 | 285 | -263 | 1.926 | |
HClO4 | perchloric acid | 8 | A' | 405 | 198 | -207 | 2.045 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 745 | -497 | 1.667 | |
HClO4 | perchloric acid | 10 | A" | 576 | 300 | -276 | 1.920 | |
HClO4 | perchloric acid | 11 | A" | 408 | 209 | -199 | 1.954 | |
HClO4 | perchloric acid | 12 | A" | 191 | -90 | -281 | -2.120 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 662 | -399 | 1.602 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 524 | -191 | 1.365 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 286 | -263 | 1.920 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 765 | -550 | 1.718 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 301 | -288 | 1.958 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 195 | -210 | 2.074 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 178 | -95 | 1.535 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 485 | -1306 | 3.694 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 415 | -160 | 1.386 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 383 | -150 | 1.393 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 356 | -164 | 1.461 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 385 | -565 | 2.468 |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 848 | -288 | 1.340 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 614 | -217 | 1.354 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 350 | -198 | 1.567 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 278 | -144 | 1.519 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 216 | -162 | 1.750 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 144 | -80 | 1.553 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 677 | -205 | 1.303 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 331 | -227 | 1.686 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 312 | -194 | 1.622 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 181 | -107 | 1.592 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 181 | -107 | 1.592 |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 955 | -296 | 1.310 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 374 | -118 | 1.314 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 246 | -98 | 1.397 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 124 | -70 | 1.566 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 208 | -76 | 1.364 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 196 | -56 | 1.283 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 142 | -56 | 1.392 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 48 | -323 | 7.683 |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 113 | -52 | 1.466 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 998 | -337 | 1.337 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 359 | -171 | 1.477 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 226 | -151 | 1.668 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 264 | -129 | 1.488 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 898 | -312 | 1.348 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 351 | -136 | 1.386 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 247 | -97 | 1.391 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 374 | -158 | 1.423 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 91 | -137 | 2.509 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 277 | -76 | 1.274 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 203 | -65 | 1.320 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 328 | -109 | 1.330 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 298 | -107 | 1.360 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 190 | -74 | 1.388 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 328 | 121 | 0.632 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1127 | -359 | 1.318 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 970 | -273 | 1.281 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 869 | -281 | 1.324 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 689 | -207 | 1.300 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 631 | -192 | 1.304 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 345 | -217 | 1.628 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 326 | -225 | 1.692 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 323 | -195 | 1.603 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 264 | -145 | 1.550 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 223 | -167 | 1.748 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 151 | -115 | 1.760 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 280 | -89 | 1.319 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 226 | -86 | 1.383 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 310 | -105 | 1.338 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 162 | -75 | 1.461 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 216 | -112 | 1.519 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 231 | -97 | 1.423 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 298 | -144 | 1.485 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 839 | -366 | 1.436 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 398 | -179 | 1.448 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 262 | -146 | 1.556 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 126 | -92 | 1.726 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 169 | -113 | 1.669 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 409 | -177 | 1.434 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 239 | -149 | 1.625 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 982 | -452 | 1.460 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 223 | -139 | 1.625 | |
N2O | Nitrous oxide | 3 | Π | 589 | 443 | -146 | 1.329 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 155 | -47 | 1.302 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 75 | -20 | 1.270 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 182 | -62 | 1.340 | |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1016 | -306 | 1.301 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 368 | -113 | 1.308 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 196 | -70 | 1.358 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 458 | -132 | 1.288 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 241 | -92 | 1.382 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 135 | -52 | 1.382 | |
SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 117 | -33 | 1.278 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 305 | -89 | 1.291 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 229 | -70 | 1.305 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 460 | -132 | 1.287 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 200 | -73 | 1.364 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 64 | -36 | 1.562 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 195 | -87 | 1.448 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 561 | -229 | 1.408 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 248 | -170 | 1.689 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 618 | -205 | 1.333 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 683 | -262 | 1.384 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 286 | -162 | 1.568 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 722 | -388 | 1.537 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 463 | -176 | 1.379 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 724 | -380 | 1.524 | |
S8 | Octasulfur | 2 | A1 | 218 | 170 | -48 | 1.281 | |
S8 | Octasulfur | 8 | E2 | 152 | 118 | -34 | 1.287 | |
S8 | Octasulfur | 11 | E3 | 248 | 194 | -54 | 1.280 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 140 | 77 | 0.451 |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 154 | -54 | 1.354 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 290 | -263 | 1.907 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 302 | -223 | 1.740 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 195 | -193 | 1.991 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 193 | 84 | 0.565 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -230 | -427 | -0.852 | |
C3 | carbon trimer | 3 | Πu | 63 | 197 | 133 | 0.323 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 346 | 158 | 0.543 |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 465 | -129 | 1.277 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 480 | 199 | 0.585 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 330 | -629 | 2.908 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 88 | -68 | 1.778 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 239 | -67 | 1.281 | |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1109 | -308 | 1.278 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 688 | -185 | 1.268 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 345 | -127 | 1.370 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 327 | -155 | 1.476 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 226 | -110 | 1.484 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 153 | -48 | 1.311 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 445 | -170 | 1.383 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 198 | -103 | 1.522 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 138 | -45 | 1.328 |
FSSF | Difluorodisulfane | 6 | B | 320 | 229 | -91 | 1.397 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 177 | -58 | 1.325 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1513 | -670 | 1.443 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2094 | 493 | 0.764 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 663 | -199 | 1.300 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 419 | -184 | 1.439 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 288 | -116 | 1.401 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 306 | -198 | 1.645 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 361 | -231 | 1.641 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 270 | -171 | 1.632 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 165 | -108 | 1.651 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 253 | -102 | 1.402 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 892 | -252 | 1.282 | |
HSSSH | trisulfane | 5 | A' | 240 | 161 | -79 | 1.486 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 268 | -98 | 1.366 | |
HOClO | Chlorous acid | 3 | A | 978 | 721 | -257 | 1.356 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 610 | -345 | 1.566 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 486 | -146 | 1.300 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 213 | -61 | 1.286 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 221 | -69 | 1.314 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 219 | -195 | 1.891 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 102 | -99 | 1.966 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 345 | -94 | 1.272 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 564 | -221 | 1.392 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 210 | -349 | 2.657 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 403 | -259 | 1.642 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 364 | 128 | 0.648 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 613 | 373 | 0.391 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 770 | -266 | 1.346 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 451 | -149 | 1.331 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1049 | -360 | 1.343 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 336 | -122 | 1.364 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 895 | -271 | 1.303 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 530 | -149 | 1.281 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 283 | -97 | 1.343 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 642 | -206 | 1.322 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 240 | -252 | 2.050 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 394 | -261 | 1.661 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 545 | -245 | 1.449 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 312 | -162 | 1.520 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 239 | -136 | 1.570 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 75 | 27 | 0.639 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 798 | -424 | 1.532 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 300 | -182 | 1.607 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 199 | -120 | 1.605 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 124 | -100 | 1.802 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 307 | -192 | 1.623 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 259 | -153 | 1.588 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 358 | -182 | 1.508 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 622 | 307 | 0.507 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2971 | 763 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2167 | 546 | 0.748 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 876 | -287 | 1.328 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 328 | -162 | 1.494 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 465 | -327 | 1.704 | |
ONNO | NO dimer | 1 | A1 | 1868 | 414 | -1454 | 4.508 | |
ONNO | NO dimer | 5 | B2 | 1789 | 657 | -1132 | 2.724 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 179 | 79 | 0.557 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 196 | -81 | 1.410 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 181 | -89 | 1.495 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 149 | -63 | 1.421 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 817 | -385 | 1.472 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 569 | -441 | 1.776 |