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
B1B95/6-31G
Calculated values were scaled by 0.9537.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 172 | 59 | 0.656 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 178 | -62 | 1.348 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 96 | -41 | 1.429 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 96 | -30 | 1.310 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 403 | 144 | 0.642 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 330 | 130 | 0.607 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 771 | -235 | 1.304 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 280 | -102 | 1.365 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 228 | -80 | 1.349 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 216 | -117 | 1.540 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 792 | -221 | 1.279 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 337 | -159 | 1.473 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 207 | -87 | 1.421 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 195 | -131 | 1.676 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 259 | -137 | 1.526 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 157 | -105 | 1.665 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 298 | -167 | 1.561 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -505 | -589 | -0.167 |
CH3NH2 | methyl amine | 9 | A' | 780 | 524 | -256 | 1.490 | |
CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 560 | -213 | 1.381 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 529 | 240 | 0.546 |
HNCO | Isocyanic acid | 4 | A' | 777 | 540 | -237 | 1.439 | |
HNCO | Isocyanic acid | 5 | A' | 577 | 458 | -119 | 1.261 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 79 | -93 | 2.181 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 130 | -36 | 1.281 |
N(CH3)3 | Trimethylamine | 7 | A1 | 367 | 289 | -77 | 1.267 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 51 | -17 | 1.324 |
C3F8 | perfluoropropane | 9 | A1 | 151 | 96 | -55 | 1.565 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 197 | -79 | 1.401 | |
C3F8 | perfluoropropane | 19 | B1 | 219 | 164 | -55 | 1.336 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 54 | -21 | 1.390 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 54 | -56 | 2.035 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 410 | -1032 | 3.515 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 825 | -326 | 1.395 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3009 | 2738 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 102 | -86 | 1.849 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 53 | 26 | 0.512 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 152 | 93 | 0.387 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 23 | -107 | 5.599 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 228 | -61 | 1.270 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 6 | -54 | 10.033 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 103 | -32 | 1.307 |
C4H9N | Pyrrolidine | 36 | A" | 65 | 45 | -20 | 1.438 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 130 | -124 | 1.952 |
KCN | Potassium cyanide | 3 | A' | 139 | 93 | -46 | 1.495 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 675 | -213 | 1.315 | |
N2H4 | Hydrazine | 12 | B | 966 | 495 | -471 | 1.953 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 36 | -12 | 1.316 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 55 | -185 | 4.380 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 991 | -400 | 1.403 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 291 | 88 | 0.698 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3456 | 856 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 254 | -74 | 1.291 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 82 | -80 | 1.972 | |
C3H6O | Oxetane | 18 | B1 | 90 | 59 | -31 | 1.518 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 968 | -260 | 1.268 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 137 | 76 | 0.445 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 385 | 161 | 0.583 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 192 | -56 | 1.292 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 713 | -2365 | 4.315 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.477 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 183 | -76 | 1.419 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 140 | -46 | 1.328 |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 61 | -56 | 1.930 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 214 | -60 | 1.282 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 762 | -234 | 1.307 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 197 | -73 | 1.371 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 193 | -257 | 2.332 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 520 | -202 | 1.389 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 129 | -66 | 1.510 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 418 | 161 | 0.614 | |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 216 | -62 | 1.286 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 234 | -116 | 1.498 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 212 | 68 | 0.680 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 350 | -106 | 1.304 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 134 | -37 | 1.278 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 599 | -159 | 1.265 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 537 | -210 | 1.392 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 489 | -161 | 1.329 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 537 | 166 | 0.691 |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 595 | -178 | 1.300 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 380 | -236 | 1.621 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 316 | -209 | 1.660 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 211 | -136 | 1.647 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 385 | 151 | 0.608 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 231 | -104 | 1.450 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 872 | -264 | 1.303 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 145 | -119 | 1.825 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 99 | -259 | 3.599 |
HCCN | cyanomethylene | 5 | Π | 129 | 92 | -37 | 1.405 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 899 | -370 | 1.412 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 660 | -188 | 1.285 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 345 | -199 | 1.575 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 224 | -161 | 1.721 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 223 | -165 | 1.741 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 317 | -222 | 1.701 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1015 | -487 | 1.480 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 336 | -217 | 1.645 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 420 | -195 | 1.464 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 149 | -320 | 3.139 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 420 | -119 | 1.283 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 614 | -164 | 1.266 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 514 | -175 | 1.340 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 348 | -185 | 1.533 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 315 | -178 | 1.566 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 216 | -102 | 1.472 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 285 | -144 | 1.504 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 279 | 89 | 0.681 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 183 | -219 | 2.194 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 895 | -256 | 1.286 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 382 | -136 | 1.356 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1000 | -362 | 1.362 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 765 | -300 | 1.392 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 283 | -215 | 1.759 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 977 | -414 | 1.424 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 339 | -191 | 1.564 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 744 | -436 | 1.585 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 637 | -401 | 1.630 | |
HClO4 | perchloric acid | 5 | A' | 711 | 489 | -222 | 1.455 | |
HClO4 | perchloric acid | 6 | A' | 569 | 296 | -273 | 1.923 | |
HClO4 | perchloric acid | 7 | A' | 548 | 284 | -264 | 1.932 | |
HClO4 | perchloric acid | 8 | A' | 405 | 196 | -209 | 2.064 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 743 | -499 | 1.673 | |
HClO4 | perchloric acid | 10 | A" | 576 | 299 | -277 | 1.925 | |
HClO4 | perchloric acid | 11 | A" | 408 | 208 | -200 | 1.960 | |
HClO4 | perchloric acid | 12 | A" | 191 | -93 | -284 | -2.046 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 662 | -399 | 1.603 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 518 | -197 | 1.379 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 285 | -264 | 1.927 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 765 | -550 | 1.720 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 300 | -289 | 1.965 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 192 | -213 | 2.107 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 174 | -99 | 1.570 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 511 | -1280 | 3.506 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 418 | -157 | 1.377 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 385 | -148 | 1.385 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 357 | -163 | 1.457 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 371 | -579 | 2.558 |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 853 | -283 | 1.332 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 612 | -220 | 1.359 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 349 | -199 | 1.571 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 274 | -147 | 1.537 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 213 | -166 | 1.778 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 134 | -90 | 1.672 | |
H2SO4 | Sulfuric acid | 10 | B | 1452 | 1150 | -303 | 1.263 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 674 | -207 | 1.308 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 329 | -229 | 1.694 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 308 | -198 | 1.643 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 175 | -113 | 1.644 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 175 | -113 | 1.644 |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 958 | -293 | 1.306 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 373 | -119 | 1.317 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 245 | -99 | 1.404 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 122 | -72 | 1.592 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 207 | -77 | 1.374 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 195 | -57 | 1.291 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 141 | -57 | 1.408 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 51 | -320 | 7.270 |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 119 | -46 | 1.382 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 1007 | -328 | 1.326 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 361 | -169 | 1.467 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 227 | -150 | 1.661 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 264 | -129 | 1.487 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 896 | -314 | 1.351 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 350 | -137 | 1.390 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 246 | -98 | 1.401 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 374 | -158 | 1.421 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 84 | -144 | 2.711 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 280 | -73 | 1.263 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 373 | -102 | 1.274 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 203 | -65 | 1.323 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 309 | -80 | 1.259 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 329 | -108 | 1.329 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 297 | -108 | 1.364 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 192 | -72 | 1.378 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 329 | 122 | 0.629 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1126 | -360 | 1.320 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 973 | -270 | 1.278 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 872 | -278 | 1.319 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 687 | -209 | 1.304 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 629 | -194 | 1.309 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 344 | -218 | 1.632 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 323 | -228 | 1.704 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 322 | -196 | 1.610 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 262 | -147 | 1.559 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 219 | -171 | 1.783 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 148 | -118 | 1.803 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 240 | -63 | 1.262 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 276 | -93 | 1.339 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 216 | -96 | 1.447 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 303 | -112 | 1.370 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 156 | -81 | 1.515 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 218 | -110 | 1.501 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 231 | -97 | 1.419 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 295 | -147 | 1.497 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 844 | -361 | 1.428 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 397 | -180 | 1.452 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 260 | -148 | 1.567 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 125 | -93 | 1.743 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 166 | -116 | 1.696 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 406 | -180 | 1.442 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 237 | -151 | 1.640 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 986 | -448 | 1.454 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 221 | -141 | 1.640 | |
N2O | Nitrous oxide | 3 | Π | 589 | 445 | -144 | 1.324 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 155 | -47 | 1.305 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 75 | -20 | 1.262 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 180 | -64 | 1.355 | |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1030 | -292 | 1.284 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 368 | -113 | 1.308 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 195 | -71 | 1.362 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 459 | -131 | 1.285 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 241 | -92 | 1.380 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 134 | -53 | 1.395 | |
SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 117 | -33 | 1.284 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 309 | -85 | 1.275 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 236 | -63 | 1.268 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 463 | -129 | 1.279 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 203 | -70 | 1.344 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 67 | -33 | 1.501 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 199 | -83 | 1.417 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 559 | -231 | 1.414 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 247 | -171 | 1.694 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 617 | -206 | 1.335 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 685 | -261 | 1.380 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 286 | -162 | 1.567 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 735 | -375 | 1.510 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 462 | -177 | 1.383 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 732 | -372 | 1.509 | |
S8 | Octasulfur | 2 | A1 | 218 | 171 | -47 | 1.274 | |
S8 | Octasulfur | 11 | E3 | 248 | 195 | -53 | 1.273 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 142 | 79 | 0.445 |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 152 | -56 | 1.373 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 292 | -261 | 1.894 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 303 | -222 | 1.732 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 194 | -193 | 1.998 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 194 | 85 | 0.563 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -205 | -401 | -0.960 | |
C3 | carbon trimer | 3 | Πu | 63 | 197 | 133 | 0.322 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 354 | 166 | 0.531 |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 468 | -126 | 1.269 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 482 | 201 | 0.583 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 85 | -71 | 1.836 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 239 | -67 | 1.279 | |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1122 | -295 | 1.263 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 694 | -179 | 1.259 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 343 | -129 | 1.375 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 326 | -156 | 1.479 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 225 | -111 | 1.494 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 152 | -49 | 1.324 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 447 | -168 | 1.376 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 197 | -104 | 1.528 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 137 | -46 | 1.332 |
FSSF | Difluorodisulfane | 6 | B | 320 | 228 | -92 | 1.402 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 178 | -57 | 1.318 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1526 | -657 | 1.430 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2112 | 511 | 0.758 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 665 | -197 | 1.296 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 422 | -180 | 1.427 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 290 | -114 | 1.394 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 305 | -199 | 1.651 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 361 | -232 | 1.642 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 268 | -173 | 1.643 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 164 | -109 | 1.660 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 254 | -101 | 1.400 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 901 | -243 | 1.270 | |
HSSSH | trisulfane | 5 | A' | 240 | 161 | -79 | 1.490 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 269 | -97 | 1.361 | |
HOClO | Chlorous acid | 3 | A | 978 | 722 | -256 | 1.354 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 620 | -335 | 1.541 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 491 | -142 | 1.289 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 320 | -86 | 1.270 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 220 | -70 | 1.318 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 249 | -165 | 1.664 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 122 | -79 | 1.651 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 575 | -210 | 1.365 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 222 | -337 | 2.514 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 400 | -262 | 1.654 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 367 | 131 | 0.643 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 611 | 371 | 0.393 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.334 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 458 | -142 | 1.310 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1054 | -355 | 1.337 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 336 | -123 | 1.365 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 904 | -262 | 1.290 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 536 | -143 | 1.268 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 284 | -96 | 1.338 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 246 | -66 | 1.270 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 659 | -190 | 1.288 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 241 | -251 | 2.042 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 394 | -261 | 1.661 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 551 | -239 | 1.434 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 311 | -163 | 1.524 | |
H2OH2O | water dimer | 7 | A' | 143 | 216 | 73 | 0.661 | |
H2OH2O | water dimer | 8 | A' | 103 | 163 | 60 | 0.633 | |
H2OH2O | water dimer | 11 | A" | 108 | 160 | 52 | 0.674 | |
H2OH2O | water dimer | 12 | A" | 88 | 132 | 44 | 0.666 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 246 | -129 | 1.526 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 796 | -426 | 1.535 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 303 | -179 | 1.593 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 201 | -118 | 1.584 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 125 | -99 | 1.793 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 305 | -194 | 1.636 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 262 | -150 | 1.572 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 359 | -181 | 1.503 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 355 | -95 | 1.267 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 619 | 304 | 0.509 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2989 | 781 | 0.739 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2188 | 567 | 0.741 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 889 | -274 | 1.308 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 325 | -165 | 1.506 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 467 | -325 | 1.696 | |
ONNO | NO dimer | 2 | A1 | 239 | 418 | 178 | 0.573 | |
ONNO | NO dimer | 3 | A1 | 135 | 302 | 167 | 0.446 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 212 | 95 | 0.551 |
ONNO | NO dimer | 6 | B2 | 429 | 658 | 229 | 0.652 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 181 | 81 | 0.552 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 196 | -81 | 1.415 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 195 | -75 | 1.387 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 150 | -62 | 1.417 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 793 | -504 | 1.635 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 623 | -474 | 1.761 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 584 | -176 | 1.301 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 324 | -215 | 1.663 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 828 | -374 | 1.452 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 572 | -438 | 1.765 |