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
HSEh1PBE/STO-3G
Calculated values were scaled by 0.8831.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 361 | 161 | 0.553 |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 244 | -89 | 1.367 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 742 | -271 | 1.364 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 265 | -231 | 1.871 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 204 | -90 | 1.441 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 183 | -143 | 1.782 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 253 | -143 | 1.566 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 96 | -166 | 2.731 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 527 | -244 | 1.462 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 254 | -211 | 1.831 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 492 | -212 | 1.432 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 121 | -164 | 2.356 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -328 | -617 | -0.881 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 90 | -82 | 1.917 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 197 | -79 | 1.398 | |
CF2CCl2 | difluorodichloroethylene | 12 | B2 | 192 | 135 | -57 | 1.422 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 65 | -26 | 1.398 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 392 | -1050 | 3.677 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 827 | -324 | 1.391 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2996 | 1535 | 0.488 | |
CH3CH2CH2CH3 | Butane | 34 | Bu | 1009 | 3120 | 2111 | 0.323 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 88 | -35 | 1.393 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 85 | -40 | 1.469 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 78 | -110 | 2.404 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 63 | 36 | 0.426 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 110 | 51 | 0.537 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -278 | -671 | -1.414 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 192 | -97 | 1.502 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 16 | -44 | 3.842 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 84 | -51 | 1.598 |
CO2 | Carbon dioxide | 3 | Πu | 667 | 446 | -221 | 1.496 | |
C2H2O4 | Oxalic Acid | 7 | Ag | 405 | 212 | -193 | 1.913 | |
C2H2O4 | Oxalic Acid | 8 | Au | 664 | 1038 | 374 | 0.640 | |
C2H2O4 | Oxalic Acid | 13 | Bu | 3472 | 2585 | -887 | 1.343 | |
KCN | Potassium cyanide | 3 | A' | 139 | 235 | 96 | 0.591 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 89 | -110 | 2.242 |
CF2O | Carbonic difluoride | 4 | B1 | 774 | 566 | -208 | 1.368 | |
CF3CHF2 | pentafluoroethane | 11 | A' | 250 | 172 | -78 | 1.451 | |
CF3CHF2 | pentafluoroethane | 17 | A" | 208 | 138 | -70 | 1.506 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 16 | -59 | 4.761 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 9 | Au | 210 | 138 | -72 | 1.525 | |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 10 | Au | 82 | 20 | -62 | 4.041 | |
CH3CHFCH3 | 2-Fluoropropane | 15 | A' | 262 | 189 | -73 | 1.383 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 159 | -84 | 1.530 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 18 | A | 117 | 47 | -70 | 2.514 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1011 | -380 | 1.376 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | A | 141 | 102 | -39 | 1.383 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 118 | 57 | 0.516 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -311 | -535 | -0.721 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 174 | -74 | 1.424 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 653 | -2425 | 4.712 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 169 | -90 | 1.532 | |
C2H4F2 | 1,2-difluoroethane | 10 | torsion | Au | 117 | 69 | -48 | 1.701 |
C2H4F2 | 1,2-difluoroethane | 10 | A | 147 | 95 | -52 | 1.547 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 84 | -54 | 1.651 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | A | 128 | 84 | -44 | 1.522 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 31 | -30 | 1.995 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -334 | -784 | -1.349 | |
GaAs | Gallium arsenide | 1 | Σ | 209 | 358 | 149 | 0.584 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 502 | -220 | 1.439 | |
GeO2 | Germanium dioxide | 2 | Σu | 1062 | 780 | -282 | 1.361 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 107 | -89 | 1.830 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 656 | 399 | 0.391 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 249 | -101 | 1.408 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 330 | -126 | 1.383 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 123 | -48 | 1.390 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 92 | -39 | 1.428 |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 389 | -261 | 1.671 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 549 | 177 | 0.677 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | -197 | -803 | -3.083 |
CF3+ | Trifluoromethyl cation | 2 | A2" | 809 | 554 | -255 | 1.461 | |
CNN | Diazocarbene | 3 | Π | 396 | 262 | -134 | 1.510 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 353 | -263 | 1.746 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 292 | -233 | 1.801 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 204 | -143 | 1.700 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 479 | 245 | 0.488 |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 837 | -432 | 1.516 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 611 | -237 | 1.387 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 258 | -286 | 2.105 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 188 | -197 | 2.049 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 188 | -200 | 2.063 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 243 | -296 | 2.218 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 952 | -550 | 1.578 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 274 | -279 | 2.015 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 570 | -208 | 1.364 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 264 | -269 | 2.019 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 239 | -254 | 2.067 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 192 | -126 | 1.658 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 246 | -183 | 1.745 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -417 | -819 | -0.964 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 370 | -148 | 1.401 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 960 | -401 | 1.418 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 714 | -351 | 1.492 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 159 | -339 | 3.128 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 921 | -470 | 1.511 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 253 | -277 | 2.096 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 908 | -399 | 1.440 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 602 | -578 | 1.962 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 532 | -506 | 1.950 | |
HClO4 | perchloric acid | 5 | A' | 711 | 405 | -306 | 1.757 | |
HClO4 | perchloric acid | 6 | A' | 569 | 177 | -392 | 3.216 | |
HClO4 | perchloric acid | 7 | A' | 548 | 169 | -379 | 3.236 | |
HClO4 | perchloric acid | 8 | A' | 405 | 136 | -269 | 2.983 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 603 | -639 | 2.060 | |
HClO4 | perchloric acid | 10 | A" | 576 | 179 | -397 | 3.210 | |
HClO4 | perchloric acid | 11 | A" | 408 | 137 | -271 | 2.970 | |
HClO4 | perchloric acid | 12 | A" | 191 | -95 | -286 | -2.002 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 564 | -1227 | 3.176 | |
NaH | sodium hydride | 1 | Σ | 1133 | 1803 | 670 | 0.628 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 379 | -196 | 1.517 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 343 | -190 | 1.552 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 81 | -93 | 2.138 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 331 | -189 | 1.570 | |
NH3+ | ammonia cation | 2 | A2" | 903 | 638 | -266 | 1.417 | |
NaF | sodium fluoride | 1 | Σ | 529 | 767 | 238 | 0.689 | |
MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2098 | 527 | 0.749 | |
HNO3 | Nitric acid | 6 | A' | 647 | 476 | -171 | 1.360 | |
HNO3 | Nitric acid | 7 | A' | 579 | 388 | -191 | 1.492 | |
HNO3 | Nitric acid | 8 | A" | 762 | 507 | -255 | 1.502 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 147 | -224 | 2.525 |
HN3 | hydrogen azide | 5 | A' | 534 | 379 | -155 | 1.410 | |
HN3 | hydrogen azide | 6 | A" | 607 | 428 | -179 | 1.418 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 623 | -227 | 1.364 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 968 | -367 | 1.379 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 345 | -186 | 1.538 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 239 | -139 | 1.582 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 264 | -129 | 1.488 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 944 | 314 | 0.667 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 147 | -55 | 1.371 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1119 | 505 | 0.549 | |
GaF3 | Gallium trifluoride | 2 | A2" | 202 | 126 | -76 | 1.606 | |
GaF3 | Gallium trifluoride | 3 | E' | 745 | 371 | -374 | 2.007 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | -291 | -483 | -0.660 | |
GeF4 | Germanium tetrafluoride | 3 | T2 | 807 | 566 | -241 | 1.426 | |
GeF4 | Germanium tetrafluoride | 4 | T2 | 274 | 192 | -81 | 1.422 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 355 | -177 | 1.498 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 90 | -138 | 2.533 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 342 | -133 | 1.389 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 498 | -212 | 1.427 | |
IF5 | pentafluoroiodine | 2 | A1 | 616 | 442 | -174 | 1.394 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 168 | -108 | 1.642 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 119 | -70 | 1.584 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 278 | -159 | 1.574 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 250 | -155 | 1.617 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 173 | -91 | 1.524 | |
AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 210 | -87 | 1.417 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 49 | -23 | 1.472 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 187 | -141 | 1.752 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 307 | -135 | 1.439 | |
NH2OH | hydroxylamine | 9 | torsion | A" | 386 | 203 | -183 | 1.905 |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2180 | -731 | 1.335 | |
N2O | Nitrous oxide | 3 | Π | 589 | 398 | -191 | 1.482 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 522 | -268 | 1.514 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 167 | -251 | 2.505 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 501 | -322 | 1.643 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 666 | -279 | 1.419 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 223 | -224 | 2.006 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 636 | -474 | 1.745 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 372 | -267 | 1.719 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 677 | -426 | 1.630 | |
N2O4 | Dinitrogen tetroxide | 6 | B1u | 755 | 555 | -200 | 1.361 | |
N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 467 | -190 | 1.407 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 80 | -185 | 3.333 | |
N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 281 | -144 | 1.512 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 330 | -224 | 1.680 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 320 | -205 | 1.639 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 183 | -204 | 2.117 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 171 | 62 | 0.638 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 410 | 130 | 0.683 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 1153 | 398 | 0.655 | |
NaO2 | Sodium superoxide | 2 | A1 | 391 | 627 | 236 | 0.623 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 501 | 168 | 0.664 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 181 | 70 | 0.615 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -216 | -413 | -0.907 | |
C3 | carbon trimer | 3 | Πu | 63 | 149 | 85 | 0.427 | |
Ga2H6 | digallane | 13 | B2u | 760 | 493 | -267 | 1.541 | |
Ga2H6 | digallane | 17 | B3u | 1273 | 824 | -449 | 1.545 | |
Ga2H6 | digallane | 18 | B3u | 671 | -748 | -1419 | -0.898 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 173 | -150 | 1.863 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 114 | -46 | 1.406 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 587 | 306 | 0.479 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 405 | 126 | 0.689 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 543 | 189 | 0.652 | |
GaCl3 | Gallium trichloride | 3 | E' | 464 | 323 | -141 | 1.438 | |
GaCl3 | Gallium trichloride | 4 | E' | 131 | -41 | -172 | -3.221 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 301 | -116 | 1.385 |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 574 | 213 | 0.629 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 506 | 350 | 0.309 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 281 | -128 | 1.456 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 317 | -200 | 1.631 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 124 | -89 | 1.717 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 305 | -250 | 1.819 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 144 | -147 | 2.026 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 270 | -254 | 1.942 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 80 | -138 | 2.732 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 102 | -114 | 2.110 | |
XeF4 | Xenon tetrafluoride | 6 | Eu | 586 | 431 | -155 | 1.359 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | -44 | -205 | -3.680 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 148 | -87 | 1.589 | |
TiH | Titanium monohydride | 1 | Σ | 1385 | 1790 | 405 | 0.774 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2431 | 830 | 0.659 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 395 | -208 | 1.527 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 285 | -119 | 1.416 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 293 | -211 | 1.722 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 338 | -254 | 1.754 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 259 | -182 | 1.705 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 159 | -114 | 1.715 | |
H3PO | Phosphine oxide | 6 | E | 853 | 594 | -259 | 1.437 | |
GaF | Gallium monofluoride | 1 | Σ | 616 | 1036 | 420 | 0.595 | |
MgH | magnesium monohydride | 1 | Σ | 1432 | 1833 | 401 | 0.781 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1987 | -962 | 1.484 | |
C2H4O4 | Formic acid dimer | 9 | Ag | 137 | 222 | 85 | 0.618 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 585 | 317 | 0.458 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 199 | -74 | 1.372 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 480 | -232 | 1.483 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 89 | -35 | 1.395 |
NH4 | Ammonium radical | 2 | E | 1581 | 887 | -694 | 1.782 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 539 | -246 | 1.456 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 207 | -352 | 2.702 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 381 | -281 | 1.739 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 359 | 123 | 0.658 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 612 | 372 | 0.392 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 419 | -181 | 1.432 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 570 | 191 | 0.665 | |
AlP | Aluminum monophosphide | 1 | Σ | 470 | 710 | 240 | 0.662 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 208 | -104 | 1.500 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 582 | -266 | 1.457 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 467 | 159 | 0.660 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 280 | -212 | 1.756 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 298 | -176 | 1.592 | |
H2OH2O | water dimer | 6 | A' | 311 | 565 | 254 | 0.550 | |
H2OH2O | water dimer | 7 | A' | 143 | 357 | 214 | 0.401 | |
H2OH2O | water dimer | 8 | A' | 103 | 299 | 196 | 0.344 | |
H2OH2O | water dimer | 10 | A" | 523 | 846 | 323 | 0.618 | |
H2OH2O | water dimer | 11 | A" | 108 | 342 | 234 | 0.315 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 429 | 271 | 0.367 | |
F3- | trifluoride anion | 2 | Σu | 550 | 819 | 269 | 0.671 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 146 | -230 | 2.578 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 273 | 226 | 0.175 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 661 | -561 | 1.847 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 487 | -207 | 1.425 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 238 | -244 | 2.026 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 206 | -113 | 1.551 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 77 | -147 | 2.917 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 256 | -243 | 1.948 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 244 | -168 | 1.686 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 347 | -193 | 1.557 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 481 | -247 | 1.513 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 344 | -145 | 1.422 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2969 | 761 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2072 | 451 | 0.782 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 278 | -212 | 1.762 | |
H2COO | Dioxymethyl radical | 8 | A" | 848 | 601 | -247 | 1.411 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 430 | -362 | 1.841 | |
ONNO | NO dimer | 2 | A1 | 239 | 532 | 293 | 0.450 | |
ONNO | NO dimer | 3 | A1 | 135 | 274 | 139 | 0.492 | |
ONNO | NO dimer | 6 | B2 | 429 | 674 | 244 | 0.637 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 531 | 315 | 0.407 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 291 | -179 | 1.613 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 310 | -135 | 1.436 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 613 | 207 | 0.663 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 910 | -387 | 1.425 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 647 | -450 | 1.695 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 530 | -230 | 1.433 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 386 | -152 | 1.394 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 584 | 204 | 0.651 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 846 | -356 | 1.421 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 677 | -333 | 1.491 |