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
B97D3/3-21G
Calculated values were scaled by 0.983.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 162 | 49 | 0.699 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 178 | -62 | 1.348 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 99 | -38 | 1.378 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 93 | -33 | 1.352 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 404 | 145 | 0.640 | |
CH3COOH | Acetic acid | 11 | A' | 657 | 538 | -119 | 1.222 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 72 | -21 | 1.286 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 381 | 181 | 0.525 |
CHCl3 | Chloroform | 5 | E | 774 | 625 | -149 | 1.238 | |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 480 | -192 | 1.401 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 289 | -93 | 1.320 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 242 | -66 | 1.275 | |
CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 489 | -206 | 1.420 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 225 | -108 | 1.479 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 496 | -207 | 1.418 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 374 | -122 | 1.328 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 226 | -68 | 1.302 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 187 | -139 | 1.747 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 259 | -137 | 1.526 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 152 | -110 | 1.729 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 552 | -219 | 1.397 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 291 | -174 | 1.597 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -597 | -681 | -0.141 |
CH3Cl | Methyl chloride | 3 | A1 | 732 | 598 | -134 | 1.224 | |
CH2BrCl | Methane, bromochloro- | 4 | A' | 744 | 593 | -151 | 1.254 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 602 | -156 | 1.259 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 444 | -260 | 1.585 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 112 | -173 | 2.543 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 713 | -183 | 1.257 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 518 | -220 | 1.424 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 471 | 182 | 0.613 |
HNCO | Isocyanic acid | 4 | A' | 777 | 605 | -172 | 1.284 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 530 | -148 | 1.279 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 91 | -81 | 1.899 | |
CHBrCl2 | Methane, bromodichloro- | 8 | A" | 754 | 595 | -159 | 1.268 | |
CH3COCl | Acetyl Chloride | 9 | A' | 445 | 354 | -91 | 1.259 | |
CHFCl2 | fluorodichloromethane | 5 | A' | 458 | 369 | -89 | 1.242 | |
CHFCl2 | fluorodichloromethane | 8 | A" | 807 | 616 | -192 | 1.311 | |
CHFCl2 | fluorodichloromethane | 9 | A" | 367 | 300 | -67 | 1.223 | |
CCl2O | Phosgene | 2 | A1 | 567 | 443 | -124 | 1.281 | |
CCl2O | Phosgene | 5 | B2 | 849 | 647 | -202 | 1.312 | |
CCl2O | Phosgene | 6 | B2 | 440 | 356 | -84 | 1.234 | |
CHF2Cl | difluorochloromethane | 4 | A' | 812 | 642 | -170 | 1.264 | |
CHF2Cl | difluorochloromethane | 6 | A' | 413 | 317 | -96 | 1.304 | |
CHF2Cl | difluorochloromethane | 9 | A" | 366 | 294 | -72 | 1.244 | |
CH3NO2 | Methane, nitro- | 5 | A' | 1380 | 1126 | -254 | 1.225 | |
CFCl3 | Trichloromonofluoromethane | 2 | A1 | 535 | 423 | -112 | 1.266 | |
CFCl3 | Trichloromonofluoromethane | 4 | E | 847 | 675 | -172 | 1.256 | |
CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 359 | -99 | 1.277 | |
CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 707 | -195 | 1.276 | |
CF2Cl2 | difluorodichloromethane | 7 | B1 | 437 | 346 | -91 | 1.263 | |
CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 356 | -90 | 1.253 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 356 | -120 | 1.335 | |
CF3Cl | Methane, chlorotrifluoro- | 6 | E | 350 | 286 | -64 | 1.222 | |
SiCl3CH3 | methyltrichlorosilane | 4 | A1 | 458 | 362 | -96 | 1.265 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 208 | -68 | 1.327 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 22 | A' | 196 | 281 | 85 | 0.699 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -55 | -142 | -1.587 |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 65 | -71 | 2.094 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 24 | -86 | 4.574 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 95 | -27 | 1.286 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 109 | -24 | 1.225 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 101 | -24 | 1.233 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 304 | -73 | 1.241 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 99 | -89 | 1.906 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 68 | 41 | 0.396 |
CH2ClCHO | chloroacetaldehyde | 9 | A' | 695 | 558 | -137 | 1.246 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 161 | 102 | 0.366 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 190 | 63 | 0.668 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 48 | -82 | 2.687 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 6 | -54 | 9.314 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | -17 | -82 | -3.777 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 218 | -70 | 1.319 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 89 | -21 | 1.230 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 117 | -137 | 2.168 |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | -125 | -324 | -1.595 |
C2H2N2O | Furazan | 15 | B2 | 888 | 641 | -247 | 1.385 | |
CH2N4 | 1H-Tetrazole | 10 | A' | 969 | 760 | -209 | 1.274 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 684 | -241 | 1.352 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 152 | -41 | 1.272 | |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 342 | -79 | 1.232 | |
C2H2N4 | sym-tetrazine | 5 | Au | 335 | 264 | -71 | 1.270 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 654 | -229 | 1.351 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 106 | -148 | 2.386 | |
N2H4 | Hydrazine | 6 | A | 780 | 608 | -172 | 1.282 | |
COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 392 | -109 | 1.276 | |
CBr2ClF | dibromochlorofluoromethane | 2 | A' | 806 | 628 | -178 | 1.284 | |
CBr2ClF | dibromochlorofluoromethane | 3 | A' | 460 | 374 | -86 | 1.231 | |
CBrCl2F | bromodichlorofluoromethane | 3 | A' | 502 | 398 | -104 | 1.260 | |
CBrCl2F | bromodichlorofluoromethane | 7 | A" | 838 | 638 | -200 | 1.314 | |
CBrCl2F | bromodichlorofluoromethane | 8 | A" | 392 | 320 | -72 | 1.223 | |
CBrClF2 | Methane, bromochlorodifluoro- | 2 | A' | 872 | 703 | -168 | 1.239 | |
CBrClF2 | Methane, bromochlorodifluoro- | 4 | A' | 433 | 339 | -94 | 1.277 | |
NH2CN | cyanamide | 6 | A' | 487 | 345 | -142 | 1.410 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 21 | -27 | 2.249 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 49 | -191 | 4.890 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 978 | -413 | 1.422 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 768 | 265 | 0.655 | |
F2CCCF2 | tetrafluoroallene | 4 | B1 | 165 | 135 | -30 | 1.222 | |
Cl2CS | Thiophosgene | 2 | A1 | 505 | 407 | -98 | 1.242 | |
Cl2CS | Thiophosgene | 5 | B2 | 816 | 619 | -197 | 1.317 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 335 | 132 | 0.606 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3334 | 734 | 0.780 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.275 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 661 | -154 | 1.233 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 110 | -52 | 1.478 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 814 | -204 | 1.250 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 924 | -304 | 1.329 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 149 | 88 | 0.409 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 500 | 276 | 0.448 |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -111 | -245 | -1.210 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 694 | -2385 | 4.437 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 303 | 166 | 0.452 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 69 | -33 | 1.483 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 69 | -33 | 1.483 |
C5H8 | 1,4-Pentadiene | 31 | B | 721 | 588 | -133 | 1.227 | |
C5H8 | 1,4-Pentadiene | 33 | torsion | B | 331 | 84 | -247 | 3.946 |
CH2FCl | fluorochloromethane | 5 | A' | 760 | 581 | -179 | 1.307 | |
CH2FCl | fluorochloromethane | 6 | A' | 385 | 304 | -81 | 1.265 | |
CH2ClI | chloroiodomethane | 4 | A' | 740 | 581 | -159 | 1.274 | |
CHFClBr | fluorochlorobromomethane | 5 | A | 788 | 613 | -175 | 1.286 | |
CHFClBr | fluorochlorobromomethane | 7 | A | 427 | 344 | -83 | 1.241 | |
CBr3Cl | tribromochloromethane | 1 | A1 | 747 | 574 | -173 | 1.302 | |
CBr2Cl2 | dibromodichloromethane | 8 | B2 | 768 | 593 | -175 | 1.295 | |
CCl3I | trichloroiodomethane | 4 | E | 755 | 601 | -154 | 1.257 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 226 | -69 | 1.303 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 178 | -49 | 1.276 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 138 | -48 | 1.343 |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 395 | -114 | 1.290 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 189 | -51 | 1.271 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 80 | -37 | 1.454 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 221 | -53 | 1.241 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 769 | -227 | 1.295 | |
C6H10 | 2-Hexyne | 25 | A' | 115 | 92 | -23 | 1.252 | |
C6H10 | 2-Hexyne | 41 | A" | 88 | 70 | -18 | 1.264 | |
C3H7N | Cyclopropylamine | 12 | A' | 989 | 786 | -203 | 1.258 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -204 | -654 | -2.210 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 513 | 176 | 0.657 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 920 | 416 | 0.548 | |
C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 698 | 226 | 0.676 | |
C4H4 | cyclobutadiene | 14 | B2u | 719 | 575 | -144 | 1.249 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 537 | -186 | 1.346 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -65 | -261 | -3.001 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 378 | 122 | 0.678 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 46 | -254 | 6.539 |
CHFClI | fluorochloroiodomethane | 5 | A | 764 | 584 | -180 | 1.308 | |
CHFClI | fluorochloroiodomethane | 7 | A | 418 | 332 | -86 | 1.260 | |
CCl2 | dichloromethylene | 2 | A1 | 335 | 256 | -79 | 1.307 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 548 | -209 | 1.382 | |
C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 157 | -37 | 1.240 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 596 | -157 | 1.263 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 322 | -125 | 1.389 | |
CF2Cl | difluorochloromethyl radical | 2 | A' | 761 | 608 | -153 | 1.253 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 512 | -235 | 1.459 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 670 | -249 | 1.372 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 495 | -155 | 1.314 | |
HCCl | Chloromethylene | 3 | A' | 812 | 607 | -204 | 1.336 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 130 | -40 | 1.311 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 477 | -130 | 1.272 |
C2H2ClF | 1-chloro-1-fluoroethylene | 7 | A' | 700 | 573 | -127 | 1.222 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 597 | -177 | 1.296 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 412 | -204 | 1.495 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 348 | -177 | 1.509 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 224 | -123 | 1.546 | |
COHCl | Formyl chloride | 4 | A' | 739 | 595 | -144 | 1.241 | |
COHCl | Formyl chloride | 5 | A' | 457 | 360 | -97 | 1.271 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 444 | 210 | 0.527 |
ClCO | carbonyl monochloride | 2 | A' | 570 | 394 | -176 | 1.446 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 176 | -159 | 1.905 | |
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 | 144 | -120 | 1.828 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 95 | -263 | 3.764 |
C6H8 | (Z)-hexa-1,3,5-triene | 35 | B2 | 479 | 687 | 208 | 0.697 | |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 353 | 110 | 0.688 | |
HCCN | cyanomethylene | 4 | Π | 383 | 591 | 208 | 0.648 | |
HCCN | cyanomethylene | 5 | Π | 129 | 358 | 229 | 0.360 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 998 | -271 | 1.272 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 657 | -191 | 1.290 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 376 | -168 | 1.448 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 241 | -144 | 1.598 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 257 | -131 | 1.511 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 345 | -194 | 1.563 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1162 | -340 | 1.292 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 366 | -187 | 1.513 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 495 | -120 | 1.243 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 370 | -99 | 1.269 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 572 | -206 | 1.360 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 495 | -194 | 1.392 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 374 | -159 | 1.425 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 310 | -183 | 1.590 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 227 | -91 | 1.402 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 269 | -160 | 1.593 | |
CCl3 | Trichloromethyl radical | 3 | E | 898 | 680 | -218 | 1.320 | |
NF2 | Difluoroamino radical | 2 | A1 | 573 | 435 | -138 | 1.316 | |
CCl | carbon monochloride | 1 | Σ | 866 | 634 | -232 | 1.367 | |
CCl+ | carbon monochloride cation | 1 | Σ | 1165 | 862 | -303 | 1.351 | |
SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 427 | -100 | 1.236 | |
SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 483 | -107 | 1.221 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -261 | -663 | -1.537 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 1034 | -248 | 1.239 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 887 | -265 | 1.298 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 402 | -116 | 1.289 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1023 | -339 | 1.331 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 797 | -268 | 1.336 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 296 | -202 | 1.680 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1059 | -332 | 1.314 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 382 | -148 | 1.387 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 364 | -101 | 1.279 | |
SeS | Selenium monosulfide | 1 | Σ | 552 | 427 | -125 | 1.291 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 537 | 204 | 0.620 | |
C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 582 | 264 | 0.546 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 988 | -319 | 1.323 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 810 | -370 | 1.457 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 677 | -361 | 1.534 | |
HClO4 | perchloric acid | 5 | A' | 711 | 461 | -250 | 1.544 | |
HClO4 | perchloric acid | 6 | A' | 569 | 325 | -244 | 1.749 | |
HClO4 | perchloric acid | 7 | A' | 548 | 297 | -251 | 1.846 | |
HClO4 | perchloric acid | 8 | A' | 405 | 195 | -210 | 2.076 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 816 | -426 | 1.522 | |
HClO4 | perchloric acid | 10 | A" | 576 | 329 | -247 | 1.751 | |
HClO4 | perchloric acid | 11 | A" | 408 | 222 | -186 | 1.835 | |
HClO4 | perchloric acid | 12 | A" | 191 | -183 | -374 | -1.043 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 692 | -369 | 1.534 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 480 | -235 | 1.491 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 305 | -244 | 1.798 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 834 | -481 | 1.576 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 332 | -257 | 1.774 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 210 | -195 | 1.932 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 128 | -145 | 2.129 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1086 | -705 | 1.649 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 446 | -129 | 1.289 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 413 | -120 | 1.291 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 385 | -135 | 1.349 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 769 | -181 | 1.236 |
H2SO4 | Sulfuric acid | 4 | A | 831 | 607 | -224 | 1.370 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 389 | -159 | 1.409 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 334 | -88 | 1.264 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 237 | -141 | 1.595 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 135 | -89 | 1.662 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 679 | -202 | 1.298 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 355 | -203 | 1.573 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 351 | -155 | 1.441 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 163 | -125 | 1.764 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 163 | -125 | 1.764 |
HNO3 | Nitric acid | 4 | A' | 1325 | 1083 | -242 | 1.224 | |
HNO3 | Nitric acid | 7 | A' | 579 | 462 | -117 | 1.253 | |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 1012 | -239 | 1.236 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 352 | -140 | 1.399 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 224 | -120 | 1.538 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 104 | -90 | 1.869 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 354 | -101 | 1.285 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 198 | -86 | 1.433 | |
PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 396 | -108 | 1.274 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 174 | -78 | 1.447 | |
PCl3 | Phosphorus trichloride | 3 | E | 482 | 387 | -95 | 1.247 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 132 | -66 | 1.505 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 77 | -294 | 4.819 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1328 | -545 | 1.411 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 437 | -117 | 1.269 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 642 | -208 | 1.324 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 107 | -58 | 1.538 | |
F2O | Difluorine monoxide | 2 | A1 | 461 | 369 | -92 | 1.248 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 1064 | -271 | 1.255 | |
F2SO | Thionyl Fluoride | 2 | A' | 808 | 652 | -156 | 1.239 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 372 | -158 | 1.426 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 231 | -147 | 1.635 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 291 | -102 | 1.351 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 918 | -292 | 1.318 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 493 | -154 | 1.313 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 362 | -130 | 1.358 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 386 | -101 | 1.262 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 279 | -65 | 1.233 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 710 | -181 | 1.255 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 361 | -171 | 1.472 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 131 | -97 | 1.743 | |
SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 319 | -93 | 1.293 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 229 | -124 | 1.539 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 365 | -110 | 1.301 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 247 | -71 | 1.285 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 222 | -54 | 1.241 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 152 | -37 | 1.243 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 334 | -103 | 1.310 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 306 | -99 | 1.324 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 183 | -81 | 1.441 | |
AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 238 | -59 | 1.246 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 260 | -82 | 1.316 | |
BrF3 | Bromine trifluoride | 1 | A1 | 675 | 506 | -169 | 1.333 | |
BrF3 | Bromine trifluoride | 2 | A1 | 552 | 448 | -104 | 1.233 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 149 | -93 | 1.628 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 246 | -104 | 1.421 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1203 | -283 | 1.235 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 707 | -189 | 1.267 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 623 | -200 | 1.321 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 377 | -185 | 1.492 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 351 | -200 | 1.569 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 344 | -174 | 1.505 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 285 | -124 | 1.436 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 241 | -149 | 1.616 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 177 | -89 | 1.501 | |
KF | Potassium Fluoride | 1 | Σ | 423 | 315 | -108 | 1.344 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1448 | -396 | 1.274 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 227 | -76 | 1.333 | |
FNO3 | Fluorine nitrate | 8 | A" | 709 | 573 | -136 | 1.238 | |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 512 | -171 | 1.334 | |
BrF5 | bromine pentafluoride | 2 | A1 | 587 | 465 | -122 | 1.263 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 213 | -156 | 1.729 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 230 | -82 | 1.354 | |
BrF5 | bromine pentafluoride | 5 | B2 | 535 | 433 | -102 | 1.234 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 265 | -150 | 1.564 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 169 | -68 | 1.404 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 40 | -32 | 1.780 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 116 | -46 | 1.397 | |
PBr3 | Phosphorus tribromide | 3 | E | 400 | 326 | -74 | 1.225 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 84 | -32 | 1.378 | |
SiBr4 | Silicon tetrabromide | 1 | A1 | 249 | 198 | -51 | 1.256 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 517 | -235 | 1.456 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 427 | -102 | 1.240 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 86 | -242 | 3.824 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 256 | -72 | 1.281 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 219 | -223 | 2.018 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 312 | -69 | 1.221 | |
Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 242 | -54 | 1.225 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 912 | -293 | 1.322 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 407 | -170 | 1.416 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 243 | -165 | 1.678 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 106 | -112 | 2.065 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 151 | -131 | 1.865 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 378 | -208 | 1.551 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 220 | -168 | 1.764 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1082 | -352 | 1.325 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 199 | -163 | 1.817 | |
BrOCl | Bromine hypochlorite | 1 | A' | 676 | 537 | -139 | 1.258 | |
CaBr | Calcium monobromide | 1 | Σ | 284 | 223 | -61 | 1.272 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 415 | -131 | 1.317 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 351 | -115 | 1.328 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 147 | -55 | 1.373 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 68 | -27 | 1.389 |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 356 | -105 | 1.296 | |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 164 | -80 | 1.486 | |
SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 400 | -99 | 1.248 | |
SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 201 | -53 | 1.266 | |
NCl3 | nitrogen trichloride | 2 | A1 | 349 | 272 | -77 | 1.281 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 521 | -121 | 1.231 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 196 | -61 | 1.310 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 330 | -151 | 1.456 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 176 | -90 | 1.508 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 414 | -176 | 1.425 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 236 | -97 | 1.408 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 127 | -60 | 1.473 | |
SbCl3 | Antimony Trichloride | 2 | A1 | 153 | 121 | -32 | 1.266 | |
SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 337 | -87 | 1.258 | |
SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 180 | -41 | 1.228 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 275 | -119 | 1.431 | |
PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 377 | -88 | 1.234 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 209 | -90 | 1.429 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 420 | -172 | 1.410 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 185 | -88 | 1.476 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 50 | -50 | 1.990 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 181 | -101 | 1.556 | |
O3 | Ozone | 2 | A1 | 705 | 536 | -169 | 1.315 | |
GeCl4 | Germanium Tetrachloride | 2 | E | 134 | 109 | -25 | 1.226 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 510 | -280 | 1.548 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 247 | -171 | 1.694 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 592 | -231 | 1.390 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 642 | -304 | 1.473 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 295 | -153 | 1.518 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 672 | -438 | 1.653 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 127 | -33 | 1.260 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1516 | -360 | 1.238 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1046 | -272 | 1.260 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1242 | -376 | 1.303 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 724 | -380 | 1.524 | |
NHF2 | difluoramine | 4 | A' | 500 | 386 | -114 | 1.294 | |
S8 | Octasulfur | 1 | A1 | 475 | 375 | -100 | 1.267 | |
S8 | Octasulfur | 2 | A1 | 218 | 155 | -63 | 1.406 | |
S8 | Octasulfur | 3 | B1 | 411 | 221 | -190 | 1.856 | |
S8 | Octasulfur | 4 | B2 | 243 | 163 | -80 | 1.486 | |
S8 | Octasulfur | 5 | E1 | 471 | 369 | -102 | 1.276 | |
S8 | Octasulfur | 6 | E1 | 191 | 137 | -54 | 1.394 | |
S8 | Octasulfur | 7 | E2 | 475 | 366 | -109 | 1.298 | |
S8 | Octasulfur | 8 | E2 | 152 | 103 | -49 | 1.482 | |
S8 | Octasulfur | 10 | E3 | 437 | 296 | -141 | 1.476 | |
S8 | Octasulfur | 11 | E3 | 248 | 175 | -73 | 1.415 | |
N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 1018 | -243 | 1.239 | |
N2O4 | Dinitrogen tetroxide | 8 | B2u | 1757 | 1418 | -339 | 1.239 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 159 | -106 | 1.671 | |
N2O4 | Dinitrogen tetroxide | 10 | B3g | 1718 | 1406 | -312 | 1.222 | |
N2O3 | Dinitrogen trioxide | 1 | A' | 1832 | 1482 | -350 | 1.236 | |
N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1339 | -313 | 1.234 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 137 | 74 | 0.460 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 404 | -121 | 1.299 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 138 | -70 | 1.503 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 394 | -141 | 1.356 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 509 | -124 | 1.242 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 293 | -261 | 1.892 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 316 | -209 | 1.662 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 210 | -178 | 1.848 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 187 | 78 | 0.582 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 61 | -51 | 1.836 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -151 | -347 | -1.302 | |
C3 | carbon trimer | 3 | Πu | 63 | 99 | 36 | 0.640 | |
PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 878 | -198 | 1.226 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 986 | -341 | 1.346 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 160 | -163 | 2.023 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 106 | -54 | 1.516 | |
P4 | Phosphorus tetramer | 1 | A1 | 601 | 474 | -127 | 1.267 | |
P4 | Phosphorus tetramer | 2 | E | 361 | 285 | -76 | 1.265 | |
P4 | Phosphorus tetramer | 3 | T2 | 467 | 360 | -106 | 1.295 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 652 | -165 | 1.254 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 505 | -148 | 1.293 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 407 | -187 | 1.460 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 424 | 143 | 0.662 | |
BrNO | Nitrosyl bromide | 1 | A' | 1799 | 1435 | -364 | 1.254 | |
ClNO2 | Nitryl chloride | 6 | B2 | 408 | 323 | -85 | 1.264 | |
P2H4 | Diphosphine | 6 | A | 437 | 348 | -89 | 1.255 | |
P2H4 | Diphosphine | 7 | A | 169 | 87 | -82 | 1.940 | |
GaCl3 | Gallium trichloride | 2 | A2" | 143 | 115 | -28 | 1.242 | |
PI3 | Phosphorus triiodide | 1 | A1 | 303 | 248 | -55 | 1.223 | |
PI3 | Phosphorus triiodide | 2 | A1 | 111 | 85 | -26 | 1.301 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 59 | -20 | 1.331 | |
H2S2 | Disulfane | 3 | A | 515 | 397 | -117 | 1.295 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 320 | -98 | 1.306 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 122 | -34 | 1.274 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 185 | -65 | 1.349 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 323 | -86 | 1.265 | |
SiH3Br | bromosilane | 3 | A1 | 430 | 348 | -82 | 1.236 | |
SiH3Cl | chlorosilane | 3 | A1 | 551 | 440 | -111 | 1.253 | |
SiI4 | silicon tetraiodide | 1 | A1 | 168 | 133 | -35 | 1.265 | |
SiI4 | silicon tetraiodide | 3 | T2 | 405 | 329 | -76 | 1.233 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 381 | -91 | 1.237 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 358 | -124 | 1.347 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 262 | -74 | 1.281 | |
D2S | Hydrogen sulfide-d2 | 1 | A1 | 1896 | 2386 | 490 | 0.795 | |
D2S | Hydrogen sulfide-d2 | 3 | B2 | 1999 | 2413 | 414 | 0.828 | |
SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 412 | -110 | 1.266 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 149 | -52 | 1.350 | |
SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 411 | -98 | 1.238 | |
HSiBr | monobromosilylene | 3 | A' | 413 | 329 | -84 | 1.255 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 355 | -260 | 1.730 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 180 | -121 | 1.668 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 138 | -45 | 1.324 |
FSSF | Difluorodisulfane | 6 | B | 320 | 200 | -120 | 1.598 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 345 | -171 | 1.497 | |
XeF2 | Xenon difluoride | 2 | Σu | 560 | 424 | -136 | 1.321 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 153 | -60 | 1.391 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 388 | -167 | 1.430 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 201 | -90 | 1.444 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 375 | -149 | 1.398 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 173 | -45 | 1.259 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 118 | -98 | 1.831 | |
XeF4 | Xenon tetrafluoride | 6 | Eu | 586 | 472 | -114 | 1.241 | |
NH2- | amino anion | 1 | A1 | 3122 | 2499 | -623 | 1.249 | |
NH2- | amino anion | 3 | B2 | 3190 | 2539 | -651 | 1.256 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 364 | -85 | 1.232 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 172 | -63 | 1.369 | |
N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1123 | -400 | 1.356 | |
N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 343 | -80 | 1.232 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 564 | -141 | 1.250 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 416 | -187 | 1.449 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 255 | -149 | 1.582 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 326 | -178 | 1.545 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 376 | -216 | 1.574 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 271 | -170 | 1.628 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 145 | -128 | 1.886 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 279 | -76 | 1.273 | |
HSSSH | trisulfane | 3 | A | 480 | 384 | -96 | 1.251 | |
HSSSH | trisulfane | 8 | B | 480 | 359 | -121 | 1.338 | |
HSSSH | trisulfane | 3 | A' | 480 | 383 | -97 | 1.254 | |
HSSSH | trisulfane | 5 | A' | 240 | 144 | -96 | 1.668 | |
HSSSH | trisulfane | 8 | A" | 480 | 360 | -120 | 1.335 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 358 | -83 | 1.231 | |
HOClO | Chlorous acid | 3 | A | 978 | 745 | -233 | 1.313 | |
HOClO | Chlorous acid | 4 | A | 592 | 456 | -135 | 1.296 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 410 | -112 | 1.273 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 419 | -112 | 1.267 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 434 | -520 | 2.198 | |
ZnH2 | Zinc hydride | 2 | Σu | 1889 | 1531 | -358 | 1.234 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | -321 | -954 | -1.968 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 324 | -81 | 1.251 | |
SBr2 | Sulfur dibromide | 3 | B2 | 418 | 337 | -81 | 1.239 | |
SeCl2 | Selenium Dichloride | 1 | A1 | 415 | 340 | -75 | 1.222 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 111 | -42 | 1.374 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1885 | -1064 | 1.564 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2162 | -776 | 1.359 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 454 | 186 | 0.590 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 431 | -166 | 1.385 | |
ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1414 | -323 | 1.228 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 197 | -76 | 1.385 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 582 | -129 | 1.222 | |
SiBr | Silicon monobromide | 1 | Σ | 421 | 339 | -83 | 1.244 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 407 | -125 | 1.306 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1203 | -378 | 1.314 | |
I3- | triiodide | 1 | Σg | 112 | 88 | -24 | 1.268 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 440 | -137 | 1.312 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 1142 | -345 | 1.302 | |
K2O2 | dipotassium dioxide | 3 | B1u | 433 | 323 | -110 | 1.341 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 416 | -131 | 1.316 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1181 | -262 | 1.222 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 354 | -85 | 1.240 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1097 | -275 | 1.251 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 391 | -181 | 1.461 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 363 | -84 | 1.230 | |
SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 361 | -109 | 1.302 | |
SiCl3 | trichlorosilyl radical | 3 | E | 582 | 458 | -124 | 1.271 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 241 | 109 | 0.547 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 606 | 366 | 0.396 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 780 | -256 | 1.329 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 463 | -137 | 1.295 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1068 | -341 | 1.319 | |
BBr | Boron monobromide | 1 | Σ | 677 | 536 | -142 | 1.265 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 337 | -122 | 1.363 | |
BCl | boron monochloride | 1 | Σ | 829 | 636 | -193 | 1.303 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 924 | -243 | 1.263 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 434 | -245 | 1.566 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 261 | -119 | 1.454 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 651 | -148 | 1.227 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 688 | -161 | 1.234 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 226 | -266 | 2.172 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 78 | -27 | 1.346 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 519 | -201 | 1.386 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 705 | -208 | 1.296 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 483 | -149 | 1.308 | |
S2N2 | Disulfur dinitride | 3 | B1u | 656 | 531 | -125 | 1.235 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 520 | -270 | 1.519 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 294 | -180 | 1.611 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 190 | -185 | 1.975 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 86 | 38 | 0.556 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 326 | -214 | 1.654 | |
NH2NO | Nitrosamide | 6 | A | 1059 | 851 | -208 | 1.244 | |
C5H6 | Propellane | 9 | A2" | 615 | 479 | -136 | 1.284 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 484 | -178 | 1.367 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 339 | -111 | 1.326 | |
ClS2 | Sulfur chloride | 3 | A' | 196 | 145 | -51 | 1.355 | |
BrONO2 | Bromine nitrate | 1 | A' | 1714 | 1396 | -318 | 1.228 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 582 | -146 | 1.250 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 639 | 324 | 0.493 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2966 | 758 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2137 | 516 | 0.759 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 952 | -211 | 1.222 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 318 | -172 | 1.539 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 439 | -354 | 1.806 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1490 | -378 | 1.254 | |
ONNO | NO dimer | 2 | A1 | 239 | 464 | 225 | 0.516 | |
ONNO | NO dimer | 3 | A1 | 135 | 269 | 134 | 0.501 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 218 | 101 | 0.537 |
ONNO | NO dimer | 5 | B2 | 1789 | 1363 | -426 | 1.312 | |
ONNO | NO dimer | 6 | B2 | 429 | 641 | 212 | 0.669 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1429 | -356 | 1.249 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 480 | 264 | 0.450 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 230 | -240 | 2.043 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 507 | -192 | 1.378 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 319 | -84 | 1.264 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 161 | 61 | 0.621 | |
SOH+ | Sulfur Monoxide, protonated | 2 | A' | 1150 | 942 | -208 | 1.221 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 395 | -157 | 1.397 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 183 | -94 | 1.514 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1157 | -330 | 1.285 | |
BrONO | Bromine nitrite | 1 | A' | 1723 | 1390 | -333 | 1.240 | |
BrONO | Bromine nitrite | 1 | A' | 1651 | 1330 | -321 | 1.241 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 837 | -459 | 1.548 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 782 | -315 | 1.403 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 547 | -213 | 1.389 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 370 | -168 | 1.455 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 107 | -33 | 1.305 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1372 | -325 | 1.237 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 550 | 170 | 0.691 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 882 | -320 | 1.362 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 560 | -450 | 1.805 |