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
MP2=FULL/STO-3G
Calculated values were scaled by 0.8889.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 362 | 162 | 0.552 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 702 | -304 | 1.434 | |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 456 | -216 | 1.475 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 233 | -100 | 1.430 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 603 | -410 | 1.680 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 460 | -243 | 1.527 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 261 | -235 | 1.902 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 188 | -106 | 1.560 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 188 | -138 | 1.731 | |
C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 928 | -341 | 1.368 | |
C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 555 | -431 | 1.775 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 253 | -143 | 1.566 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 113 | -149 | 2.317 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 237 | -228 | 1.959 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 268 | 184 | 0.314 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 498 | -206 | 1.415 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 124 | -161 | 2.300 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -539 | -827 | -0.536 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 108 | -64 | 1.593 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 200 | -76 | 1.380 | |
CH3NO2 | Methane, nitro- | 9 | A' | 603 | 430 | -173 | 1.401 | |
C3F8 | perfluoropropane | 9 | A1 | 151 | 93 | -58 | 1.621 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 159 | -117 | 1.740 | |
C3F8 | perfluoropropane | 19 | B1 | 219 | 138 | -81 | 1.584 | |
C3F8 | perfluoropropane | 27 | B2 | 276 | 195 | -81 | 1.413 | |
CF2CCl2 | difluorodichloroethylene | 12 | B2 | 192 | 135 | -57 | 1.427 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 73 | -35 | 1.477 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | torsion | Au | 118 | 84 | -34 | 1.402 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 67 | -24 | 1.353 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 97 | -36 | 1.378 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 397 | -1045 | 3.635 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 839 | -312 | 1.372 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 3028 | 1567 | 0.483 | |
CH3CH2CH2CH3 | Butane | 34 | Bu | 1009 | 3159 | 2150 | 0.319 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 88 | -35 | 1.402 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 87 | -38 | 1.435 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 78 | -111 | 2.427 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 65 | 38 | 0.417 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 108 | 49 | 0.548 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -506 | -899 | -0.777 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 199 | -90 | 1.455 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | -9 | -69 | -6.883 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 87 | -48 | 1.550 |
CO2 | Carbon dioxide | 3 | Πu | 667 | 425 | -242 | 1.569 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 106 | -38 | 1.361 | |
C2H2O4 | Oxalic Acid | 7 | Ag | 405 | 266 | -139 | 1.521 | |
C2H2O4 | Oxalic Acid | 18 | Bu | 264 | 49 | -215 | 5.353 | |
KCN | Potassium cyanide | 3 | A' | 139 | 229 | 90 | 0.608 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 95 | -104 | 2.086 |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 388 | -151 | 1.390 | |
CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 394 | -184 | 1.468 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 102 | -91 | 1.892 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 459 | -424 | 1.926 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 6 | E' | 718 | 503 | -215 | 1.428 | |
CF2O | Carbonic difluoride | 4 | B1 | 774 | 560 | -214 | 1.383 | |
CF3CHF2 | pentafluoroethane | 11 | A' | 250 | 184 | -66 | 1.361 | |
CF3CHF2 | pentafluoroethane | 17 | A" | 208 | 148 | -60 | 1.407 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 8 | -67 | 9.411 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 9 | Au | 210 | 150 | -60 | 1.397 | |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 10 | Au | 82 | 25 | -57 | 3.265 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 797 | 389 | 0.512 |
NH2CN | cyanamide | 6 | A' | 487 | 342 | -145 | 1.423 | |
CH3CHFCH3 | 2-Fluoropropane | 15 | A' | 262 | 192 | -70 | 1.364 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 166 | -77 | 1.464 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 18 | A | 117 | 48 | -69 | 2.433 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 80 | -160 | 2.988 |
C4H6O2 | 2,3-Butanedione | 30 | Bu | 250 | 174 | -76 | 1.437 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1030 | -361 | 1.350 | |
CH2CO | Ketene | 6 | B1 | 528 | 374 | -154 | 1.413 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 115 | 54 | 0.531 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -623 | -848 | -0.359 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 179 | -69 | 1.387 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 658 | -2421 | 4.682 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 173 | -86 | 1.495 | |
C2H4F2 | 1,2-difluoroethane | 10 | torsion | Au | 117 | 70 | -47 | 1.679 |
C2H4F2 | 1,2-difluoroethane | 10 | A | 147 | 95 | -52 | 1.547 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 133 | -137 | 2.027 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 89 | -49 | 1.556 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | A | 128 | 88 | -40 | 1.454 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 30 | -31 | 2.001 | |
CH2CHCH2F | Allyl Fluoride | 21 | torsion | A" | 164 | 111 | -53 | 1.481 |
CH2CHCH2F | Allyl Fluoride | 21 | A | 108 | 77 | -31 | 1.399 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -429 | -879 | -1.048 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 263 | -460 | 2.752 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 105 | -90 | 1.858 | |
LiOH | lithium hydroxide | 2 | Σ | 871 | 1248 | 377 | 0.698 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 723 | 466 | 0.355 | |
H2 | Hydrogen diatomic | 1 | Σg | 4161 | 4663 | 501 | 0.892 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 331 | -125 | 1.378 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 107 | -64 | 1.600 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 94 | -37 | 1.390 |
FCO | Carbonyl fluoride | 1 | A' | 1862 | 4073 | 2212 | 0.457 | |
FCO | Carbonyl fluoride | 2 | A' | 1026 | 706 | -321 | 1.454 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 358 | -292 | 1.817 | |
C2H | Ethynyl radical | 2 | Σ | 1841 | 2273 | 432 | 0.810 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 867 | 495 | 0.429 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | -426 | -1032 | -1.425 |
CF3+ | Trifluoromethyl cation | 2 | A2" | 809 | 563 | -246 | 1.436 | |
CNN | Diazocarbene | 3 | Π | 396 | 268 | -128 | 1.478 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 562 | -211 | 1.376 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 370 | -246 | 1.665 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 308 | -217 | 1.703 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 217 | -130 | 1.600 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 794 | 312 | 0.607 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 455 | 221 | 0.515 |
HCCN | cyanomethylene | 3 | Σ | 1179 | 682 | -497 | 1.728 | |
HCCN | cyanomethylene | 4 | Π | 383 | 641 | 258 | 0.597 | |
HCCN | cyanomethylene | 5 | Π | 129 | 389 | 261 | 0.331 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 804 | -465 | 1.578 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 603 | -245 | 1.407 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 267 | -277 | 2.035 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 200 | -185 | 1.929 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 197 | -191 | 1.965 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 622 | -263 | 1.424 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 236 | -303 | 2.288 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 858 | -644 | 1.751 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 281 | -272 | 1.967 | |
CH3SO2NH2 | methanesulfonamide | 9 | A' | 881 | 642 | -239 | 1.372 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 489 | -200 | 1.408 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 265 | -268 | 2.010 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 230 | -263 | 2.142 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 197 | -121 | 1.610 | |
CH3SO2NH2 | methanesulfonamide | 20 | A" | 960 | 670 | -290 | 1.432 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 257 | -172 | 1.672 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -547 | -949 | -0.734 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 267 | -556 | 3.080 | |
SeO2 | Selenium dioxide | 3 | B2 | 966 | 1873 | 908 | 0.515 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1819 | 457 | 0.749 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 780 | -285 | 1.366 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 168 | -330 | 2.970 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 252 | -278 | 2.105 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2794 | 1004 | 0.641 | |
NaH | sodium hydride | 1 | Σ | 1133 | 1926 | 793 | 0.588 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 409 | -166 | 1.407 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 373 | -160 | 1.428 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 101 | -73 | 1.727 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 359 | -161 | 1.448 | |
NH3+ | ammonia cation | 2 | A2" | 903 | 618 | -286 | 1.463 | |
NaF | sodium fluoride | 1 | Σ | 529 | 813 | 284 | 0.650 | |
KH | Potassium hydride | 1 | Σ | 955 | 1368 | 413 | 0.698 | |
MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2214 | 642 | 0.710 | |
HNO3 | Nitric acid | 6 | A' | 647 | 479 | -168 | 1.352 | |
HNO3 | Nitric acid | 7 | A' | 579 | 396 | -183 | 1.461 | |
HNO3 | Nitric acid | 8 | A" | 762 | 488 | -274 | 1.563 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 103 | -91 | 1.879 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 330 | -125 | 1.379 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 142 | -229 | 2.620 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1484 | -846 | 1.570 | |
N2 | Nitrogen diatomic | 1 | Σg | 1733 | 1073 | -661 | 1.616 | |
F2 | Fluorine diatomic | 1 | Σg | 894 | 1301 | 407 | 0.687 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 944 | -929 | 1.984 | |
HN3 | hydrogen azide | 6 | A" | 607 | 396 | -211 | 1.533 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3026 | 1176 | 0.611 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 618 | -232 | 1.376 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 371 | -160 | 1.430 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 257 | -120 | 1.468 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 273 | -120 | 1.440 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 1010 | 380 | 0.624 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 130 | -72 | 1.554 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1158 | 544 | 0.530 | |
GaF3 | Gallium trifluoride | 2 | A2" | 202 | 120 | -82 | 1.684 | |
GaF3 | Gallium trifluoride | 3 | E' | 745 | 409 | -336 | 1.820 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | -271 | -463 | -0.708 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 495 | -215 | 1.435 | |
IF5 | pentafluoroiodine | 2 | A1 | 616 | 352 | -264 | 1.751 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 159 | -117 | 1.735 | |
IF5 | pentafluoroiodine | 5 | B2 | 604 | 401 | -203 | 1.505 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 112 | -77 | 1.694 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 304 | -133 | 1.436 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 275 | -130 | 1.472 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 190 | -74 | 1.392 | |
AlH3 | aluminum trihydride | 3 | E' | 1883 | 2352 | 469 | 0.801 | |
AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 86 | -37 | 1.435 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1196 | -648 | 1.542 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 53 | -19 | 1.357 | |
NH2OH | hydroxylamine | 9 | torsion | A" | 386 | 185 | -201 | 2.086 |
N2O | Nitrous oxide | 2 | Σ | 1285 | 911 | -374 | 1.411 | |
N2O | Nitrous oxide | 3 | Π | 589 | 388 | -201 | 1.517 | |
O3 | Ozone | 3 | B2 | 1042 | 2463 | 1421 | 0.423 | |
BN | boron nitride | 1 | Σ | 1490 | 2031 | 541 | 0.734 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 488 | -302 | 1.619 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 119 | -299 | 3.504 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 524 | -299 | 1.572 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 1744 | 799 | 0.542 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 180 | -268 | 2.493 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2868 | 992 | 0.654 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1096 | -1248 | 2.139 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2102 | 484 | 0.770 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 368 | -271 | 1.735 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 363 | 122 | 0.664 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 329 | 124 | 0.624 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 211 | 148 | 0.299 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 355 | -199 | 1.560 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 1862 | 1045 | 0.439 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 364 | -160 | 1.440 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 179 | 70 | 0.609 | |
Al2H6 | dialane | 12 | B2u | 1935 | 2376 | 441 | 0.814 | |
Al2H6 | dialane | 16 | B3u | 1917 | 2324 | 407 | 0.825 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 413 | 133 | 0.678 | |
NaO2 | Sodium superoxide | 2 | A1 | 391 | 655 | 264 | 0.596 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 704 | 371 | 0.473 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 3685 | 2652 | 0.280 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -407 | -603 | -0.482 | |
C3 | carbon trimer | 3 | Πu | 63 | 188 | 124 | 0.338 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 925 | 416 | 0.550 | |
Ga2H6 | digallane | 17 | B3u | 1273 | 821 | -452 | 1.550 | |
Ga2H6 | digallane | 18 | B3u | 671 | 109 | -562 | 6.168 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | -212 | -565 | -1.667 | |
NeH+ | neon hydrogen cation | 1 | Σ | 2678 | 3279 | 602 | 0.817 | |
BrNO | Nitrosyl bromide | 1 | A' | 1799 | 1255 | -544 | 1.433 | |
GaCl3 | Gallium trichloride | 3 | E' | 464 | 335 | -129 | 1.385 | |
GaCl3 | Gallium trichloride | 4 | E' | 131 | 60 | -71 | 2.187 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 295 | -123 | 1.416 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 114 | -42 | 1.367 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 300 | -109 | 1.365 | |
GaH3 | Gallium trihydride | 4 | E' | 758 | 538 | -220 | 1.408 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 107 | -76 | 1.712 |
TiH | Titanium monohydride | 1 | Σ | 1385 | 1907 | 522 | 0.726 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2506 | 905 | 0.639 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 413 | -189 | 1.458 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 298 | -106 | 1.356 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 302 | -202 | 1.668 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 349 | -243 | 1.697 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 270 | -171 | 1.635 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 169 | -104 | 1.619 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 765 | -290 | 1.379 | |
H3PO | Phosphine oxide | 6 | E | 853 | 597 | -256 | 1.429 | |
GaF | Gallium monofluoride | 1 | Σ | 616 | 1029 | 414 | 0.598 | |
MgH | magnesium monohydride | 1 | Σ | 1432 | 1993 | 561 | 0.719 | |
MgH+ | magnesium monohydride cation | 1 | Σ | 1635 | 2182 | 547 | 0.749 | |
AlH2 | aluminum dihydride | 1 | A1 | 1770 | 2199 | 429 | 0.805 | |
AlH2 | aluminum dihydride | 3 | B2 | 1807 | 2248 | 441 | 0.804 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 518 | 250 | 0.517 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 470 | -241 | 1.512 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 74 | -49 | 1.662 |
NH4 | Ammonium radical | 2 | E | 1581 | 899 | -682 | 1.758 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2977 | 1035 | 0.652 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 673 | 259 | 0.615 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 364 | 162 | 0.554 | |
PN | Phosphorus mononitride | 1 | Σ | 1323 | 780 | -543 | 1.697 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 519 | -266 | 1.513 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 225 | -334 | 2.486 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 402 | -260 | 1.646 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1000 | -372 | 1.372 | |
AlH4- | Aluminum tetrahydride anion | 3 | T2 | 1628 | 2156 | 528 | 0.755 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 630 | 390 | 0.381 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 407 | -193 | 1.473 | |
AlP | Aluminum monophosphide | 1 | Σ | 470 | 791 | 321 | 0.594 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 565 | 186 | 0.671 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 199 | -113 | 1.569 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 554 | -295 | 1.532 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 450 | 142 | 0.684 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 277 | -215 | 1.774 | |
NCO | isocyanato radical | 2 | Σ | 1267 | 838 | -429 | 1.512 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 2629 | 1840 | 0.300 | |
H2OH2O | water dimer | 6 | A' | 311 | 474 | 163 | 0.657 | |
H2OH2O | water dimer | 7 | A' | 143 | 283 | 140 | 0.505 | |
H2OH2O | water dimer | 8 | A' | 103 | 241 | 138 | 0.427 | |
H2OH2O | water dimer | 11 | A" | 108 | 294 | 186 | 0.367 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 451 | 293 | 0.349 | |
F3- | trifluoride anion | 2 | Σu | 550 | 856 | 306 | 0.643 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 113 | -262 | 3.312 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 548 | -510 | 1.930 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 206 | 158 | 0.232 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 356 | -184 | 1.516 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 471 | -257 | 1.546 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | 641 | 209 | 0.675 | |
NH2NN+ | hydrazoic acid, protonated | 2 | A' | 2318 | 1588 | -730 | 1.460 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 284 | -205 | 1.725 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 3019 | 811 | 0.731 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 829 | -334 | 1.403 | |
H2COO | Dioxymethyl radical | 8 | A" | 848 | 567 | -281 | 1.496 | |
NNS | Nitrogen sulfide | 1 | Σ | 2048 | 1508 | -540 | 1.358 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 862 | -665 | 1.771 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 382 | -410 | 2.072 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1326 | -542 | 1.409 | |
ONNO | NO dimer | 2 | A1 | 239 | 586 | 346 | 0.409 | |
ONNO | NO dimer | 3 | A1 | 135 | 403 | 268 | 0.334 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 290 | 173 | 0.404 |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1287 | -498 | 1.387 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 505 | 289 | 0.427 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 258 | -212 | 1.820 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 276 | -101 | 1.364 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 283 | -162 | 1.571 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1263 | -452 | 1.358 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 601 | 195 | 0.676 | |
BrONO | Bromine nitrite | 1 | A' | 1723 | 1218 | -505 | 1.415 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 922 | -374 | 1.406 | |
ZnCH2 | Zinc methylene | 6 | B2 | 544 | 324 | -220 | 1.679 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1236 | -504 | 1.408 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1200 | -497 | 1.414 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 576 | 196 | 0.660 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4307 | 613 | 0.858 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 834 | -368 | 1.442 |