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/STO-3G
Calculated values were scaled by 0.8719.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3COOH | Acetic acid | 11 | A' | 657 | 461 | -196 | 1.424 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 355 | 155 | 0.563 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 688 | -318 | 1.463 | |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 446 | -226 | 1.508 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 228 | -105 | 1.459 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 591 | -422 | 1.714 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 450 | -253 | 1.562 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 255 | -241 | 1.942 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 185 | -109 | 1.592 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 184 | -142 | 1.767 | |
C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 910 | -359 | 1.395 | |
C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 543 | -443 | 1.816 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 248 | -148 | 1.599 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 110 | -152 | 2.389 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 232 | -233 | 2.001 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 263 | 179 | 0.319 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 488 | -216 | 1.442 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 122 | -163 | 2.345 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -529 | -817 | -0.546 |
HNCO | Isocyanic acid | 6 | A" | 656 | 466 | -190 | 1.408 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 106 | -66 | 1.627 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 196 | -80 | 1.408 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 120 | -46 | 1.387 |
CH3NO2 | Methane, nitro- | 9 | A' | 603 | 422 | -181 | 1.429 | |
C3F8 | perfluoropropane | 9 | A1 | 151 | 91 | -60 | 1.653 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 156 | -120 | 1.774 | |
C3F8 | perfluoropropane | 19 | B1 | 219 | 136 | -83 | 1.615 | |
C3F8 | perfluoropropane | 27 | B2 | 276 | 192 | -84 | 1.441 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 49 | -38 | 1.760 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 63 | -47 | 1.750 |
CF2CCl2 | difluorodichloroethylene | 12 | B2 | 192 | 132 | -60 | 1.455 | |
C6H5NO2 | Nitrobenzene | 36 | B2 | 265 | 169 | -96 | 1.564 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 72 | -36 | 1.507 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | torsion | Au | 118 | 82 | -36 | 1.431 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 66 | -25 | 1.380 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 95 | -38 | 1.406 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 389 | -1053 | 3.708 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 823 | -328 | 1.399 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2969 | 1508 | 0.492 | |
CH3CH2CH2CH3 | Butane | 34 | Bu | 1009 | 3098 | 2089 | 0.326 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 86 | -37 | 1.430 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | torsion | Au | 123 | 88 | -35 | 1.398 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 85 | -40 | 1.464 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 76 | -112 | 2.475 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 63 | 36 | 0.426 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 106 | 47 | 0.559 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -496 | -889 | -0.793 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 131 | -62 | 1.479 |
C2F4 | Tetrafluoroethylene | 9 | B2u | 218 | 153 | -65 | 1.428 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 195 | -94 | 1.483 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | -9 | -69 | -7.010 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 85 | -50 | 1.582 |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 198 | -90 | 1.457 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 417 | -250 | 1.600 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 104 | -40 | 1.388 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 64 | -190 | 3.946 |
C2H2O4 | Oxalic Acid | 7 | Ag | 405 | 261 | -144 | 1.551 | |
C2H2O4 | Oxalic Acid | 18 | Bu | 264 | 48 | -216 | 5.483 | |
KCN | Potassium cyanide | 3 | A' | 139 | 213 | 74 | 0.654 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 92 | -107 | 2.169 |
C3H4N2 | 1H-Pyrazole | 21 | A" | 516 | 349 | -167 | 1.480 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 380 | -159 | 1.419 | |
CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 386 | -192 | 1.498 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 100 | -93 | 1.928 | |
C3H3N3 | 1,3,5-Triazine | 5 | A2' | 1068 | 728 | -340 | 1.467 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 448 | -435 | 1.969 | |
N3P3 | 1,3,5,2,4,6-Triazatriphosphorine | 6 | E' | 718 | 492 | -226 | 1.458 | |
CF2O | Carbonic difluoride | 4 | B1 | 774 | 549 | -225 | 1.409 | |
CF3CHF2 | pentafluoroethane | 11 | A' | 250 | 180 | -70 | 1.387 | |
CF3CHF2 | pentafluoroethane | 17 | A" | 208 | 145 | -63 | 1.434 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 8 | -67 | 9.720 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 9 | Au | 210 | 147 | -63 | 1.425 | |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 10 | Au | 82 | 25 | -57 | 3.336 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 781 | 373 | 0.522 |
NH2CN | cyanamide | 6 | A' | 487 | 336 | -151 | 1.451 | |
CH3CHFCH3 | 2-Fluoropropane | 15 | A' | 262 | 188 | -74 | 1.392 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 163 | -80 | 1.494 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 6 | torsion | A2 | 225 | 117 | -108 | 1.929 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 18 | A | 117 | 47 | -70 | 2.485 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 79 | -161 | 3.048 |
C4H6O2 | 2,3-Butanedione | 30 | Bu | 250 | 171 | -79 | 1.466 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1010 | -381 | 1.377 | |
CH2CO | Ketene | 6 | B1 | 528 | 366 | -162 | 1.441 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 113 | 52 | 0.542 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -612 | -836 | -0.366 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 175 | -73 | 1.414 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | 84 | -39 | 1.473 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 645 | -2434 | 4.773 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 263 | 126 | 0.520 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 66 | -36 | 1.535 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 66 | -36 | 1.535 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 170 | -89 | 1.526 | |
CH3NO3 | Methyl nitrate | 16 | A" | 758 | 479 | -279 | 1.583 | |
C2H4F2 | 1,2-difluoroethane | 10 | torsion | Au | 117 | 68 | -49 | 1.719 |
C2H4F2 | 1,2-difluoroethane | 10 | A | 147 | 93 | -54 | 1.578 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 77 | -40 | 1.517 |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 71 | -37 | 1.529 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 130 | -140 | 2.070 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 87 | -51 | 1.587 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | A | 128 | 86 | -42 | 1.483 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 30 | -31 | 2.039 | |
CH2CHCH2F | Allyl Fluoride | 21 | torsion | A" | 164 | 109 | -55 | 1.511 |
CH2CHCH2F | Allyl Fluoride | 21 | A | 108 | 76 | -32 | 1.427 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -421 | -871 | -1.068 | |
C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 500 | -192 | 1.385 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 251 | -472 | 2.880 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 103 | -93 | 1.904 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 707 | 451 | 0.363 | |
H2 | Hydrogen diatomic | 1 | Σg | 4161 | 4573 | 412 | 0.910 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 325 | -131 | 1.405 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 105 | -66 | 1.633 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 93 | -38 | 1.411 |
FCO | Carbonyl fluoride | 1 | A' | 1862 | 3994 | 2133 | 0.466 | |
FCO | Carbonyl fluoride | 2 | A' | 1026 | 692 | -334 | 1.482 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 351 | -299 | 1.853 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 850 | 478 | 0.437 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | -418 | -1024 | -1.452 |
CF3+ | Trifluoromethyl cation | 2 | A2" | 809 | 553 | -256 | 1.464 | |
CNN | Diazocarbene | 3 | Π | 396 | 263 | -133 | 1.508 | |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 97 | -77 | 1.798 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 551 | -223 | 1.405 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 362 | -253 | 1.700 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 302 | -223 | 1.739 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 212 | -135 | 1.633 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 781 | 299 | 0.617 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 446 | 212 | 0.524 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 817 | -319 | 1.390 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 125 | -139 | 2.112 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 78 | -280 | 4.591 |
HCCN | cyanomethylene | 3 | Σ | 1179 | 669 | -510 | 1.762 | |
HCCN | cyanomethylene | 4 | Π | 383 | 628 | 245 | 0.610 | |
HCCN | cyanomethylene | 5 | Π | 129 | 382 | 253 | 0.338 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 788 | -481 | 1.610 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 591 | -257 | 1.435 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 262 | -282 | 2.076 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 196 | -189 | 1.967 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 194 | -194 | 2.005 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 609 | -276 | 1.453 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 231 | -308 | 2.335 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 840 | -662 | 1.788 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 275 | -278 | 2.007 | |
CH3SO2NH2 | methanesulfonamide | 9 | A' | 881 | 629 | -252 | 1.400 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 479 | -210 | 1.439 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 260 | -273 | 2.051 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 226 | -267 | 2.186 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 193 | -125 | 1.644 | |
CH3SO2NH2 | methanesulfonamide | 20 | A" | 960 | 656 | -304 | 1.463 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 251 | -178 | 1.706 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -537 | -939 | -0.748 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 262 | -561 | 3.139 | |
SeO2 | Selenium dioxide | 3 | B2 | 966 | 1838 | 872 | 0.525 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1785 | 423 | 0.763 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 764 | -301 | 1.393 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 164 | -334 | 3.031 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 247 | -283 | 2.147 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 768 | -293 | 1.382 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 131 | -584 | 5.458 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 54 | -495 | 10.082 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 144 | -1171 | 9.134 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 75 | -514 | 7.874 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 24 | -381 | 17.194 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 65 | -208 | 4.195 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2740 | 950 | 0.653 | |
NaH | sodium hydride | 1 | Σ | 1133 | 1880 | 747 | 0.603 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 401 | -174 | 1.435 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 366 | -167 | 1.457 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 99 | -75 | 1.760 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 352 | -168 | 1.477 | |
NH3+ | ammonia cation | 2 | A2" | 903 | 606 | -298 | 1.491 | |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 728 | -408 | 1.560 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 562 | -270 | 1.480 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 263 | -285 | 2.086 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 234 | -188 | 1.805 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 181 | -197 | 2.090 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 145 | -79 | 1.541 | |
H2SO4 | Sulfuric acid | 11 | B | 1157 | 772 | -384 | 1.498 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 586 | -296 | 1.505 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 254 | -304 | 2.201 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 248 | -258 | 2.038 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 201 | -87 | 1.431 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 201 | -87 | 1.431 |
NaF | sodium fluoride | 1 | Σ | 529 | 797 | 269 | 0.663 | |
MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2166 | 594 | 0.726 | |
HNO3 | Nitric acid | 6 | A' | 647 | 469 | -178 | 1.379 | |
HNO3 | Nitric acid | 7 | A' | 579 | 389 | -190 | 1.490 | |
HNO3 | Nitric acid | 8 | A" | 762 | 478 | -284 | 1.593 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 101 | -93 | 1.918 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 323 | -132 | 1.407 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 139 | -232 | 2.674 |
N2 | Nitrogen diatomic | 1 | Σg | 2330 | 1455 | -875 | 1.602 | |
N2 | Nitrogen diatomic | 1 | Σg | 1733 | 1052 | -682 | 1.648 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 926 | -947 | 2.022 | |
HN3 | hydrogen azide | 6 | A" | 607 | 388 | -219 | 1.564 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2967 | 1117 | 0.623 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 606 | -244 | 1.403 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 364 | -167 | 1.459 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 252 | -126 | 1.498 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 267 | -125 | 1.469 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 990 | 360 | 0.636 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 128 | -74 | 1.584 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1136 | 522 | 0.541 | |
GaF3 | Gallium trifluoride | 2 | A2" | 202 | 121 | -81 | 1.665 | |
GaF3 | Gallium trifluoride | 3 | E' | 745 | 405 | -340 | 1.840 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | -261 | -453 | -0.735 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 485 | -225 | 1.463 | |
IF5 | pentafluoroiodine | 2 | A1 | 616 | 345 | -271 | 1.786 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 156 | -120 | 1.769 | |
IF5 | pentafluoroiodine | 5 | B2 | 604 | 394 | -210 | 1.535 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 109 | -80 | 1.727 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 298 | -139 | 1.464 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 270 | -135 | 1.500 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 186 | -78 | 1.419 | |
AlH3 | aluminum trihydride | 3 | E' | 1883 | 2303 | 420 | 0.818 | |
AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 84 | -39 | 1.462 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 803 | -440 | 1.547 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 757 | -393 | 1.519 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 603 | -293 | 1.485 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 570 | -253 | 1.443 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 265 | -297 | 2.120 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 260 | -291 | 2.119 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 239 | -279 | 2.163 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 226 | -183 | 1.810 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 185 | -205 | 2.107 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 172 | -94 | 1.548 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1173 | -671 | 1.573 | |
FNO3 | Fluorine nitrate | 8 | A" | 709 | 460 | -249 | 1.540 | |
FNO3 | Fluorine nitrate | 9 | torsion | A" | 152 | 95 | -57 | 1.606 |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 52 | -20 | 1.383 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 369 | -208 | 1.563 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 222 | -186 | 1.842 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 96 | -122 | 2.268 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 144 | -138 | 1.964 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 350 | -236 | 1.675 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 191 | -197 | 2.029 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 202 | -160 | 1.791 | |
NH2OH | hydroxylamine | 9 | torsion | A" | 386 | 181 | -205 | 2.127 |
N2O | Nitrous oxide | 2 | Σ | 1285 | 893 | -392 | 1.439 | |
N2O | Nitrous oxide | 3 | Π | 589 | 381 | -208 | 1.546 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 190 | -76 | 1.402 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 227 | -106 | 1.467 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 129 | -58 | 1.446 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 59 | -41 | 1.682 | |
O3 | Ozone | 3 | B2 | 1042 | 2417 | 1374 | 0.431 | |
BN | boron nitride | 1 | Σ | 1490 | 1991 | 501 | 0.748 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 478 | -312 | 1.651 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 117 | -301 | 3.573 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 514 | -309 | 1.603 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 1701 | 755 | 0.556 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 176 | -271 | 2.537 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2801 | 925 | 0.670 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1075 | -1270 | 2.181 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2062 | 444 | 0.785 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 361 | -278 | 1.769 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 356 | 115 | 0.676 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 322 | 117 | 0.636 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 207 | 144 | 0.305 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 348 | -206 | 1.592 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 1839 | 1021 | 0.445 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 357 | -167 | 1.469 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 176 | 67 | 0.621 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 405 | 125 | 0.692 | |
NaO2 | Sodium superoxide | 2 | A1 | 391 | 641 | 251 | 0.609 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 687 | 354 | 0.485 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 3615 | 2582 | 0.286 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -403 | -599 | -0.487 | |
C3 | carbon trimer | 3 | Πu | 63 | 184 | 121 | 0.344 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 907 | 398 | 0.561 | |
Ga2H6 | digallane | 17 | B3u | 1273 | 813 | -460 | 1.566 | |
Ga2H6 | digallane | 18 | B3u | 671 | 172 | -499 | 3.912 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | -215 | -568 | -1.642 | |
NeH+ | neon hydrogen cation | 1 | Σ | 2678 | 3217 | 539 | 0.833 | |
BrNO | Nitrosyl bromide | 1 | A' | 1799 | 1231 | -568 | 1.462 | |
ClNO2 | Nitryl chloride | 4 | B1 | 652 | 448 | -204 | 1.456 | |
GaCl3 | Gallium trichloride | 3 | E' | 464 | 330 | -134 | 1.404 | |
GaCl3 | Gallium trichloride | 4 | E' | 131 | 63 | -68 | 2.072 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 287 | -130 | 1.454 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 112 | -44 | 1.393 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 294 | -115 | 1.392 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 325 | -147 | 1.450 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 272 | -210 | 1.769 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 205 | -131 | 1.635 | |
GaH3 | Gallium trihydride | 4 | E' | 758 | 542 | -216 | 1.398 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 105 | -78 | 1.748 |
TiH | Titanium monohydride | 1 | Σ | 1385 | 1879 | 494 | 0.737 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2456 | 855 | 0.652 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 405 | -198 | 1.488 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 292 | -112 | 1.384 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 296 | -208 | 1.702 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 342 | -250 | 1.732 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 264 | -177 | 1.669 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 165 | -108 | 1.652 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 749 | -305 | 1.407 | |
H3PO | Phosphine oxide | 6 | E | 853 | 585 | -268 | 1.459 | |
GaF | Gallium monofluoride | 1 | Σ | 616 | 1003 | 387 | 0.614 | |
MgH | magnesium monohydride | 1 | Σ | 1432 | 1954 | 521 | 0.733 | |
MgH+ | magnesium monohydride cation | 1 | Σ | 1635 | 2136 | 502 | 0.765 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 508 | 240 | 0.528 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 461 | -250 | 1.541 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 73 | -51 | 1.696 |
NH4 | Ammonium radical | 2 | E | 1581 | 882 | -699 | 1.792 | |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2919 | 977 | 0.665 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 660 | 246 | 0.627 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 357 | 155 | 0.565 | |
PN | Phosphorus mononitride | 1 | Σ | 1323 | 764 | -559 | 1.731 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 508 | -277 | 1.546 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 220 | -339 | 2.537 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 394 | -268 | 1.678 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 980 | -392 | 1.400 | |
AlH4- | Aluminum tetrahydride anion | 3 | T2 | 1628 | 2110 | 482 | 0.771 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 618 | 378 | 0.388 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 398 | -202 | 1.507 | |
AlP | Aluminum monophosphide | 1 | Σ | 470 | 774 | 304 | 0.607 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 552 | 173 | 0.687 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 195 | -117 | 1.599 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 543 | -305 | 1.562 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 441 | 133 | 0.698 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 272 | -220 | 1.810 | |
NCO | isocyanato radical | 2 | Σ | 1267 | 822 | -445 | 1.541 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 2590 | 1800 | 0.305 | |
H2OH2O | water dimer | 6 | A' | 311 | 465 | 154 | 0.669 | |
H2OH2O | water dimer | 7 | A' | 143 | 278 | 135 | 0.515 | |
H2OH2O | water dimer | 8 | A' | 103 | 236 | 133 | 0.436 | |
H2OH2O | water dimer | 11 | A" | 108 | 289 | 181 | 0.373 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 444 | 286 | 0.355 | |
F3- | trifluoride anion | 2 | Σu | 550 | 839 | 289 | 0.655 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 112 | -264 | 3.364 | |
AsN | Arsenic mononitride | 1 | Σ | 1058 | 536 | -521 | 1.972 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 194 | 146 | 0.247 | |
SF3 | Sulfur trifluoride | 5 | A" | 682 | 235 | -447 | 2.901 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 349 | -191 | 1.546 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 462 | -266 | 1.576 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | 629 | 196 | 0.688 | |
NH2NN+ | hydrazoic acid, protonated | 2 | A' | 2318 | 1557 | -761 | 1.489 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 278 | -211 | 1.759 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2961 | 753 | 0.746 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 813 | -350 | 1.431 | |
H2COO | Dioxymethyl radical | 8 | A" | 848 | 556 | -292 | 1.525 | |
NNS | Nitrogen sulfide | 1 | Σ | 2048 | 1478 | -570 | 1.386 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 846 | -681 | 1.805 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 375 | -417 | 2.112 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1301 | -568 | 1.437 | |
ONNO | NO dimer | 2 | A1 | 239 | 575 | 336 | 0.416 | |
ONNO | NO dimer | 3 | A1 | 135 | 395 | 261 | 0.340 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 284 | 167 | 0.411 |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1262 | -523 | 1.414 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 496 | 280 | 0.436 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 253 | -217 | 1.855 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 271 | -106 | 1.391 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 278 | -168 | 1.603 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1239 | -476 | 1.384 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 589 | 183 | 0.689 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 149 | -63 | 1.420 | |
BrONO | Bromine nitrite | 1 | A' | 1723 | 1195 | -529 | 1.443 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 907 | -389 | 1.429 | |
ZnCH2 | Zinc methylene | 4 | B1 | 525 | 834 | 310 | 0.629 | |
ZnCH2 | Zinc methylene | 6 | B2 | 544 | 268 | -276 | 2.031 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1212 | -528 | 1.435 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1177 | -520 | 1.442 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 565 | 185 | 0.673 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4227 | 533 | 0.874 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 817 | -385 | 1.471 |