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
LSDA/6-31G
Calculated values were scaled by 0.9797.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 572 | -131 | 1.230 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 352 | -144 | 1.407 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 209 | -85 | 1.404 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 192 | -134 | 1.694 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 265 | -131 | 1.495 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 164 | -98 | 1.594 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 304 | -161 | 1.527 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1502 | 742 | 0.506 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.249 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 422 | -1020 | 3.416 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 839 | -312 | 1.373 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3015 | 2744 | 0.090 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 230 | -59 | 1.258 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 9 | -51 | 6.351 | |
HNCNH | diiminomethane | 8 | B | 890 | 680 | -210 | 1.308 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -31 | -79 | -1.532 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 45 | -195 | 5.344 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1028 | -363 | 1.353 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 319 | 116 | 0.637 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3419 | 819 | 0.760 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 262 | -66 | 1.250 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 795 | -189 | 1.237 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 96 | -66 | 1.691 | |
C3H6O | Oxetane | 18 | B1 | 90 | -9 | -99 | -10.105 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 987 | -241 | 1.244 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 151 | 90 | 0.404 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 697 | -2382 | 4.420 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 289 | 152 | 0.474 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 181 | -78 | 1.434 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 173 | -54 | 1.313 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 87 | -99 | 2.130 |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 192 | -48 | 1.248 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 76 | -41 | 1.549 |
C6H6 | Benzvalene | 10 | A1 | 996 | 750 | -246 | 1.327 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 142 | -128 | 1.906 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 273 | -177 | 1.648 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 567 | -156 | 1.275 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 135 | -61 | 1.453 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 431 | 174 | 0.596 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 155 | -145 | 1.941 |
SiF2 | Silicon difluoride | 2 | A1 | 345 | 264 | -81 | 1.307 | |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 214 | -64 | 1.297 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 225 | -125 | 1.557 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 222 | 78 | 0.650 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.314 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 489 | -161 | 1.329 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 130 | -40 | 1.307 |
C4H9N | Cyclobutylamine | 19 | A' | 606 | 471 | -135 | 1.288 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 604 | -169 | 1.280 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 372 | -243 | 1.653 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 311 | -214 | 1.685 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 202 | -145 | 1.719 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 887 | -249 | 1.281 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 165 | -99 | 1.597 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 110 | -248 | 3.251 |
HCCN | cyanomethylene | 5 | Π | 129 | 189 | 60 | 0.682 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 941 | -328 | 1.348 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 655 | -193 | 1.294 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 344 | -200 | 1.579 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 208 | -177 | 1.849 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 219 | -169 | 1.771 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 710 | -175 | 1.246 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 318 | -221 | 1.694 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1083 | -419 | 1.386 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 330 | -223 | 1.676 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 619 | -159 | 1.257 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 481 | -208 | 1.433 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 357 | -176 | 1.494 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 318 | -175 | 1.549 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 212 | -106 | 1.500 | |
CH3SO2NH2 | methanesulfonamide | 19 | A" | 1166 | 946 | -220 | 1.233 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 289 | -140 | 1.483 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 284 | 94 | 0.670 | |
SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 153 | -35 | 1.231 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 535 | -125 | 1.234 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 293 | -67 | 1.229 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 322 | -80 | 1.250 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 304 | -69 | 1.227 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 876 | -276 | 1.315 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 370 | -147 | 1.398 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 976 | -386 | 1.395 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 774 | -291 | 1.376 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 293 | -205 | 1.700 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 998 | -393 | 1.394 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 345 | -185 | 1.536 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 977 | -330 | 1.338 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 832 | -348 | 1.419 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 711 | -327 | 1.460 | |
HClO4 | perchloric acid | 5 | A' | 711 | 496 | -215 | 1.432 | |
HClO4 | perchloric acid | 6 | A' | 569 | 313 | -256 | 1.816 | |
HClO4 | perchloric acid | 7 | A' | 548 | 300 | -248 | 1.826 | |
HClO4 | perchloric acid | 8 | A' | 405 | 192 | -213 | 2.115 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 836 | -406 | 1.485 | |
HClO4 | perchloric acid | 10 | A" | 576 | 314 | -262 | 1.832 | |
HClO4 | perchloric acid | 11 | A" | 408 | 207 | -201 | 1.974 | |
HClO4 | perchloric acid | 12 | A" | 191 | -85 | -276 | -2.252 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 185 | -88 | 1.475 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1079 | -711 | 1.659 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 659 | -157 | 1.237 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 409 | -166 | 1.405 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 378 | -155 | 1.410 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 138 | -36 | 1.258 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 350 | -170 | 1.485 | |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 899 | -237 | 1.264 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 609 | -222 | 1.365 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 350 | -198 | 1.564 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 276 | -146 | 1.530 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 199 | -180 | 1.902 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 102 | -122 | 2.194 | |
H2SO4 | Sulfuric acid | 10 | B | 1452 | 1152 | -300 | 1.260 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 676 | -206 | 1.304 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 332 | -226 | 1.680 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 303 | -203 | 1.668 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 187 | -101 | 1.542 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 187 | -101 | 1.542 |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 973 | -278 | 1.286 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 383 | -109 | 1.286 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 239 | -105 | 1.442 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 116 | -78 | 1.678 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 208 | -76 | 1.367 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 38 | -333 | 9.765 |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 107 | -58 | 1.547 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 1024 | -311 | 1.304 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 345 | -185 | 1.536 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 201 | -177 | 1.883 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 257 | -135 | 1.525 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 392 | -100 | 1.255 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 338 | -149 | 1.439 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 235 | -109 | 1.461 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 715 | -177 | 1.247 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 345 | -187 | 1.542 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 89 | -139 | 2.566 | |
SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 320 | -92 | 1.289 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 251 | -102 | 1.406 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 353 | -122 | 1.345 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 200 | -68 | 1.340 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 306 | -83 | 1.273 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 315 | -122 | 1.386 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 286 | -119 | 1.417 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 179 | -85 | 1.471 | |
AsF3 | Arsenic trifluoride | 4 | E | 262 | 214 | -48 | 1.225 | |
AsF3 | Arsenic trifluoride | 4 | E | 262 | 214 | -48 | 1.225 | |
AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 301 | -71 | 1.237 | |
AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 313 | -73 | 1.234 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 145 | -97 | 1.674 | |
BrF3 | Bromine trifluoride | 4 | B1 | 242 | 198 | -44 | 1.225 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 234 | -116 | 1.498 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1129 | -357 | 1.316 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 1008 | -235 | 1.233 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 920 | -230 | 1.251 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 694 | -202 | 1.291 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 630 | -193 | 1.307 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 347 | -215 | 1.619 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 325 | -226 | 1.695 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 321 | -197 | 1.616 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 267 | -142 | 1.529 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 206 | -184 | 1.894 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 143 | -123 | 1.859 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 244 | -59 | 1.240 | |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 555 | -128 | 1.230 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 231 | -138 | 1.598 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 206 | -106 | 1.514 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 275 | -140 | 1.511 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 143 | -94 | 1.661 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 92 | -24 | 1.259 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 601 | -151 | 1.252 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 84 | -244 | 3.886 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 250 | -78 | 1.311 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 216 | -226 | 2.046 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 882 | -323 | 1.366 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 403 | -174 | 1.431 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 269 | -139 | 1.519 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 120 | -98 | 1.820 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 167 | -115 | 1.685 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 413 | -173 | 1.420 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 244 | -144 | 1.592 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1040 | -394 | 1.378 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 220 | -142 | 1.642 | |
N2O | Nitrous oxide | 3 | Π | 589 | 465 | -124 | 1.265 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 377 | -89 | 1.235 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 161 | -41 | 1.254 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 74 | -21 | 1.285 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 175 | -69 | 1.394 | |
SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 205 | -49 | 1.236 | |
SiHCl3 | Trichlorosilane | 6 | E | 176 | 141 | -35 | 1.247 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 207 | -50 | 1.242 | |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1057 | -265 | 1.250 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 377 | -104 | 1.276 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 195 | -71 | 1.361 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 468 | -122 | 1.259 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 244 | -89 | 1.367 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 132 | -55 | 1.412 | |
SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 117 | -33 | 1.279 | |
SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 180 | -41 | 1.227 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 317 | -77 | 1.243 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 231 | -68 | 1.292 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 474 | -118 | 1.249 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 202 | -71 | 1.349 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 64 | -36 | 1.571 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 197 | -85 | 1.433 | |
GeCl4 | Germanium Tetrachloride | 4 | T2 | 172 | 140 | -32 | 1.228 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 606 | -184 | 1.305 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 260 | -158 | 1.608 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 705 | -241 | 1.342 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 293 | -154 | 1.527 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 753 | -358 | 1.475 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 473 | -166 | 1.350 | |
S8 | Octasulfur | 2 | A1 | 218 | 175 | -43 | 1.245 | |
S8 | Octasulfur | 3 | B1 | 411 | 278 | -133 | 1.479 | |
S8 | Octasulfur | 4 | B2 | 243 | 179 | -64 | 1.355 | |
S8 | Octasulfur | 8 | E2 | 152 | 109 | -43 | 1.395 | |
S8 | Octasulfur | 10 | E3 | 437 | 340 | -97 | 1.285 | |
S8 | Octasulfur | 11 | E3 | 248 | 196 | -52 | 1.268 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 201 | -64 | 1.317 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 148 | 85 | 0.426 |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 148 | -60 | 1.401 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 436 | -99 | 1.226 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 239 | -315 | 2.321 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 283 | -241 | 1.851 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 192 | -195 | 2.014 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 198 | 89 | 0.551 | |
C3 | carbon trimer | 3 | Πu | 63 | 160 | 97 | 0.396 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 313 | 125 | 0.601 |
PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 847 | -229 | 1.271 | |
PO2 | Phosphorus dioxide | 2 | A1 | 397 | 317 | -80 | 1.252 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 993 | -335 | 1.337 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 524 | -129 | 1.247 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 467 | -127 | 1.271 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 201 | -80 | 1.400 | |
S3 | Sulfur trimer | 3 | B2 | 680 | 528 | -152 | 1.288 | |
P2H4 | Diphosphine | 7 | A | 169 | 130 | -39 | 1.300 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 699 | -174 | 1.249 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 338 | -134 | 1.397 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 324 | -158 | 1.487 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 220 | -116 | 1.527 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 149 | -51 | 1.344 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 486 | -129 | 1.265 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 206 | -95 | 1.460 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 138 | -45 | 1.324 |
FSSF | Difluorodisulfane | 6 | B | 320 | 217 | -103 | 1.473 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 174 | -61 | 1.350 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 575 | -131 | 1.227 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 408 | -195 | 1.477 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 292 | -112 | 1.385 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 297 | -207 | 1.698 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 350 | -242 | 1.693 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 262 | -179 | 1.685 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 157 | -116 | 1.738 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 242 | -113 | 1.469 | |
HSSSH | trisulfane | 5 | A' | 240 | 157 | -83 | 1.531 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 682 | -272 | 1.399 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 485 | -147 | 1.304 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1766 | -1183 | 1.670 | |
C2H4O4 | Formic acid dimer | 13 | Au | 69 | 101 | 32 | 0.686 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 1981 | -957 | 1.483 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 476 | 208 | 0.563 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 207 | -67 | 1.322 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 310 | -96 | 1.308 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 214 | -76 | 1.352 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 313 | 111 | 0.644 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 663 | -164 | 1.247 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 613 | -172 | 1.282 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 213 | -346 | 2.627 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 407 | -255 | 1.626 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 356 | 120 | 0.663 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1119 | -253 | 1.226 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 289 | -77 | 1.265 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 620 | 380 | 0.387 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 765 | -271 | 1.355 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 481 | -119 | 1.247 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1031 | -378 | 1.367 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 353 | -106 | 1.299 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 896 | -270 | 1.302 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 521 | -158 | 1.303 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 276 | -104 | 1.377 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 250 | -62 | 1.249 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 683 | -166 | 1.243 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 737 | -176 | 1.239 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 494 | -138 | 1.280 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 549 | -240 | 1.437 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 321 | -153 | 1.477 | |
H2OH2O | water dimer | 6 | A' | 311 | 491 | 180 | 0.633 | |
H2OH2O | water dimer | 7 | A' | 143 | 304 | 161 | 0.471 | |
H2OH2O | water dimer | 10 | A" | 523 | 886 | 363 | 0.590 | |
H2OH2O | water dimer | 11 | A" | 108 | 175 | 67 | 0.618 | |
H2OH2O | water dimer | 12 | A" | 88 | -53 | -141 | -1.647 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 225 | -150 | 1.669 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 114 | 66 | 0.420 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 859 | -363 | 1.423 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 552 | -142 | 1.257 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 251 | -231 | 1.921 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 145 | -174 | 2.195 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 85 | -139 | 2.650 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 280 | -219 | 1.779 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 191 | -221 | 2.160 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 364 | -86 | 1.236 | |
ClS2 | Sulfur chloride | 3 | A' | 196 | 158 | -38 | 1.239 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 627 | 312 | 0.502 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 934 | -229 | 1.245 | |
ONNO | NO dimer | 2 | A1 | 239 | 424 | 185 | 0.564 | |
ONNO | NO dimer | 3 | A1 | 135 | 287 | 152 | 0.469 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 230 | 113 | 0.509 |
ONNO | NO dimer | 6 | B2 | 429 | 644 | 215 | 0.666 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 152 | -118 | 1.780 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 73 | -139 | 2.910 | |
HSO3 | Hydroxysulfonyl radical | 2 | A | 1309 | 1010 | -299 | 1.296 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 841 | -455 | 1.541 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 794 | -303 | 1.381 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 576 | -184 | 1.319 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 352 | -187 | 1.531 |