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
BLYP/6-31G
Calculated values were scaled by 0.9924.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CCl4 | Carbon tetrachloride | 3 | T2 | 776 | 633 | -143 | 1.226 | |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 177 | 64 | 0.638 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 182 | -58 | 1.317 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 98 | -39 | 1.397 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 95 | -31 | 1.320 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 421 | 162 | 0.614 | |
CH3COOH | Acetic acid | 11 | A' | 657 | 541 | -116 | 1.215 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 66 | -27 | 1.399 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 344 | 144 | 0.582 |
CHCl3 | Chloroform | 5 | E | 774 | 622 | -152 | 1.244 | |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 785 | -221 | 1.282 | |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 497 | -175 | 1.353 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 279 | -103 | 1.369 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 227 | -81 | 1.358 | |
CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 517 | -178 | 1.344 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 216 | -117 | 1.544 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 779 | -234 | 1.300 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 490 | -213 | 1.433 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 330 | -166 | 1.502 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 198 | -96 | 1.482 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 187 | -139 | 1.739 | |
C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 1021 | -248 | 1.243 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 254 | -142 | 1.560 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 145 | -117 | 1.807 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 560 | -211 | 1.376 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 281 | -184 | 1.655 | |
C2Cl6 | hexachloroethane | 10 | Eu | 778 | 636 | -142 | 1.223 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 10 | E | 724 | 581 | -143 | 1.245 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -582 | -666 | -0.145 |
CH3NH2 | methyl amine | 9 | A' | 780 | 592 | -188 | 1.317 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 552 | -135 | 1.244 | |
CH2Br2 | dibromomethane | 9 | B2 | 653 | 531 | -122 | 1.231 | |
CH2BrCl | Methane, bromochloro- | 4 | A' | 744 | 606 | -138 | 1.229 | |
CH3CH2Cl | Ethyl chloride | 10 | A' | 677 | 555 | -122 | 1.221 | |
CH3CH2NH2 | Ethylamine | 13 | A' | 773 | 627 | -146 | 1.233 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 609 | -149 | 1.245 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 495 | 207 | 0.583 |
HNCO | Isocyanic acid | 4 | A' | 777 | 598 | -178 | 1.298 | |
HNCO | Isocyanic acid | 6 | A" | 656 | 526 | -131 | 1.249 | |
CH2NOH | formaldoxime | 8 | A' | 893 | 734 | -159 | 1.216 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 547 | -131 | 1.239 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 69 | -103 | 2.507 | |
CHBr3 | bromoform | 5 | E | 669 | 550 | -119 | 1.217 | |
CHBrCl2 | Methane, bromodichloro- | 8 | A" | 754 | 617 | -137 | 1.223 | |
CH3CHClCH3 | Propane, 2-chloro- | 12 | A' | 633 | 519 | -114 | 1.220 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 16 | A" | 704 | 557 | -147 | 1.263 | |
CH3COCl | Acetyl Chloride | 9 | A' | 445 | 366 | -79 | 1.217 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 127 | -39 | 1.306 |
CHFCl2 | fluorodichloromethane | 8 | A" | 807 | 644 | -163 | 1.252 | |
CCl2O | Phosgene | 5 | B2 | 849 | 698 | -151 | 1.217 | |
CHF2Cl | difluorochloromethane | 6 | A' | 413 | 341 | -72 | 1.212 | |
CBrCl3 | Methane, bromotrichloro- | 4 | E | 775 | 620 | -155 | 1.250 | |
CFCl3 | Trichloromonofluoromethane | 2 | A1 | 535 | 442 | -93 | 1.210 | |
CFCl3 | Trichloromonofluoromethane | 4 | E | 847 | 685 | -162 | 1.237 | |
CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 378 | -80 | 1.213 | |
CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 741 | -161 | 1.217 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 392 | -84 | 1.213 | |
SiCl3CH3 | methyltrichlorosilane | 4 | A1 | 458 | 359 | -99 | 1.275 | |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 51 | -17 | 1.320 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 208 | -68 | 1.325 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 59 | -16 | 1.280 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 20 | A | 750 | 615 | -135 | 1.220 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 21 | A | 685 | 555 | -130 | 1.234 | |
CF2CCl2 | difluorodichloroethylene | 6 | A2 | 167 | 137 | -30 | 1.220 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.276 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | torsion | Au | 118 | 97 | -21 | 1.211 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 67 | -24 | 1.357 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 416 | -1027 | 3.471 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.412 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2936 | 1475 | 0.498 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3009 | 2738 | 0.090 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 17 | Bu | 728 | 594 | -134 | 1.226 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 98 | -27 | 1.275 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 104 | -85 | 1.817 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 64 | 37 | 0.422 |
CH2ClCHO | chloroacetaldehyde | 9 | A' | 695 | 553 | -142 | 1.256 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 149 | 90 | 0.397 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 74 | -56 | 1.758 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 239 | -50 | 1.210 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 8 | -52 | 7.093 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 229 | -59 | 1.258 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 526 | -141 | 1.268 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 87 | -23 | 1.265 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 112 | -142 | 2.278 |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 138 | -61 | 1.445 |
C3H3NO | Isoxazole | 13 | A' | 857 | 640 | -217 | 1.339 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 490 | -398 | 1.811 | |
CH2N4 | 1H-Tetrazole | 10 | A' | 969 | 792 | -177 | 1.224 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 713 | -212 | 1.297 | |
C2H4O3 | trioxolane124 | 19 | B | 926 | 760 | -166 | 1.219 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 147 | -46 | 1.313 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 130 | -124 | 1.954 | |
N2H4 | Hydrazine | 6 | A | 780 | 593 | -187 | 1.315 | |
N2H4 | Hydrazine | 12 | B | 966 | 626 | -340 | 1.543 | |
CBr2ClF | dibromochlorofluoromethane | 2 | A' | 806 | 648 | -158 | 1.245 | |
CBrCl2F | bromodichlorofluoromethane | 7 | A" | 838 | 666 | -172 | 1.258 | |
CBrClF2 | Methane, bromochlorodifluoro- | 2 | A' | 872 | 715 | -156 | 1.218 | |
CBrClF2 | Methane, bromochlorodifluoro- | 9 | A" | 307 | 253 | -54 | 1.213 | |
HOCN | cyanic acid | 5 | A' | 460 | 371 | -89 | 1.240 | |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 507 | -107 | 1.210 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 96 | -144 | 2.503 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 948 | -443 | 1.468 | |
F2CCCF2 | tetrafluoroallene | 4 | B1 | 165 | 135 | -30 | 1.225 | |
Cl2CS | Thiophosgene | 5 | B2 | 816 | 633 | -183 | 1.289 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 303 | 100 | 0.669 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3410 | 810 | 0.762 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 260 | -68 | 1.260 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 769 | -215 | 1.280 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 658 | -157 | 1.238 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 82 | -80 | 1.978 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 805 | -213 | 1.264 | |
C3H6O | Oxetane | 18 | B1 | 90 | 73 | -17 | 1.229 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 932 | -296 | 1.317 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 147 | 86 | 0.414 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 159 | -65 | 1.409 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 200 | -48 | 1.238 | |
CBr4 | Carbon tetrabromide | 3 | T2 | 672 | 554 | -118 | 1.213 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 689 | -2390 | 4.471 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 295 | 158 | 0.464 | |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 24 | A | 690 | 539 | -151 | 1.280 | |
CH2FCl | fluorochloromethane | 5 | A' | 760 | 614 | -146 | 1.239 | |
CHFClBr | fluorochlorobromomethane | 5 | A | 788 | 628 | -160 | 1.255 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 182 | -77 | 1.426 | |
CBr3Cl | tribromochloromethane | 1 | A1 | 747 | 596 | -151 | 1.254 | |
CBr2Cl2 | dibromodichloromethane | 1 | A1 | 733 | 604 | -129 | 1.214 | |
CBr2Cl2 | dibromodichloromethane | 8 | B2 | 768 | 609 | -159 | 1.262 | |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 18 | B1 | 655 | 528 | -127 | 1.242 | |
CH3NO3 | Methyl nitrate | 11 | A' | 578 | 456 | -122 | 1.267 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 175 | -52 | 1.294 | |
CH3ONO | Methyl nitrite | 9 | A' | 627 | 481 | -146 | 1.304 | |
CH3ONO | Methyl nitrite | 10 | A' | 346 | 277 | -69 | 1.250 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 64 | -122 | 2.900 |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 393 | -116 | 1.294 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 186 | -54 | 1.292 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 76 | -41 | 1.531 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 211 | -63 | 1.296 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 749 | -247 | 1.330 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -70 | -520 | -6.469 | |
CDCl3 | trichloromethane-d | 5 | E | 749 | 612 | -137 | 1.223 | |
CH2ClCCCl | 1,3-dichloropropyne | 6 | A' | 709 | 585 | -124 | 1.211 | |
C4H6O | Cyclobutanone | 12 | A2 | 1163 | 938 | -225 | 1.240 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 654 | -255 | 1.390 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 537 | -186 | 1.346 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 116 | -79 | 1.685 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 405 | 148 | 0.634 | |
SiF2 | Silicon difluoride | 2 | A1 | 345 | 268 | -77 | 1.288 | |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 212 | -66 | 1.313 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 226 | -124 | 1.550 | |
FCN | Cyanogen fluoride | 3 | Π | 451 | 372 | -79 | 1.212 | |
CHBrF2 | Methane, bromodifluoro- | 6 | A' | 323 | 266 | -58 | 1.217 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 214 | 70 | 0.672 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 350 | -106 | 1.303 | |
CCl2 | dichloromethylene | 2 | A1 | 335 | 260 | -75 | 1.290 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 559 | -199 | 1.356 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 618 | -135 | 1.219 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 341 | -106 | 1.312 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 520 | -227 | 1.435 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 719 | -200 | 1.277 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 470 | -180 | 1.384 | |
HCCl | Chloromethylene | 3 | A' | 812 | 635 | -177 | 1.279 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 119 | -51 | 1.424 |
CF2 | Difluoromethylene | 2 | A1 | 667 | 535 | -132 | 1.247 | |
CF3+ | Trifluoromethyl cation | 2 | A2" | 809 | 667 | -142 | 1.212 | |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 120 | -54 | 1.448 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 545 | -228 | 1.418 | |
SF6 | Sulfur Hexafluoride | 2 | Eg | 642 | 518 | -124 | 1.240 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 353 | -263 | 1.744 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 298 | -227 | 1.760 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 190 | -157 | 1.825 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 402 | 168 | 0.582 |
ClCO | carbonyl monochloride | 2 | A' | 570 | 465 | -105 | 1.227 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 229 | -106 | 1.464 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 877 | -259 | 1.295 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 158 | -106 | 1.671 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 107 | -251 | 3.357 |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 348 | 105 | 0.697 | |
HCCN | cyanomethylene | 5 | Π | 129 | -134 | -263 | -0.964 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 873 | -396 | 1.454 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 597 | -251 | 1.421 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 325 | -219 | 1.672 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 199 | -186 | 1.938 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 212 | -176 | 1.826 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 647 | -238 | 1.368 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 300 | -239 | 1.797 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 994 | -508 | 1.510 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 314 | -239 | 1.763 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 482 | -133 | 1.277 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 420 | -119 | 1.285 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 562 | -216 | 1.383 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 459 | -230 | 1.500 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 329 | -204 | 1.618 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 284 | -209 | 1.735 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 204 | -114 | 1.562 | |
CH3SO2NH2 | methanesulfonamide | 18 | A" | 1315 | 1066 | -249 | 1.234 | |
CH3SO2NH2 | methanesulfonamide | 19 | A" | 1166 | 955 | -211 | 1.222 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 260 | -169 | 1.652 | |
CCl3 | Trichloromethyl radical | 3 | E | 898 | 707 | -191 | 1.271 | |
CHCl2 | dichloromethyl radical | 6 | A" | 902 | 737 | -165 | 1.224 | |
NF2 | Difluoroamino radical | 2 | A1 | 573 | 433 | -140 | 1.322 | |
CCl | carbon monochloride | 1 | Σ | 866 | 684 | -183 | 1.267 | |
CCl+ | carbon monochloride cation | 1 | Σ | 1165 | 934 | -231 | 1.248 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 570 | -150 | 1.263 | |
SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 426 | -101 | 1.237 | |
SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 151 | -37 | 1.247 | |
SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 483 | -107 | 1.222 | |
CBr2 | dibromomethylene | 2 | A1 | 194 | 159 | -35 | 1.223 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 498 | -162 | 1.325 | |
CBr3 | tribromomethyl radical | 3 | E | 773 | 619 | -154 | 1.248 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 284 | -76 | 1.266 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 41 | -361 | 9.801 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 1021 | -261 | 1.256 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 295 | -78 | 1.263 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 826 | -326 | 1.394 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 360 | -157 | 1.436 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 915 | -446 | 1.488 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 720 | -345 | 1.480 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 268 | -230 | 1.860 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 920 | -471 | 1.512 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 330 | -200 | 1.608 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 359 | -106 | 1.296 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 900 | -407 | 1.453 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 717 | -463 | 1.646 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 626 | -412 | 1.658 | |
HClO4 | perchloric acid | 5 | A' | 711 | 414 | -297 | 1.719 | |
HClO4 | perchloric acid | 6 | A' | 569 | 282 | -287 | 2.020 | |
HClO4 | perchloric acid | 7 | A' | 548 | 260 | -288 | 2.107 | |
HClO4 | perchloric acid | 8 | A' | 405 | 169 | -236 | 2.395 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 718 | -524 | 1.729 | |
HClO4 | perchloric acid | 10 | A" | 576 | 281 | -295 | 2.047 | |
HClO4 | perchloric acid | 11 | A" | 408 | 182 | -226 | 2.240 | |
HClO4 | perchloric acid | 12 | A" | 191 | -75 | -266 | -2.530 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 640 | -421 | 1.657 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 459 | -256 | 1.557 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 267 | -282 | 2.055 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 734 | -581 | 1.792 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 286 | -303 | 2.059 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 173 | -232 | 2.340 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 166 | -107 | 1.647 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 979 | -812 | 1.830 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 618 | -198 | 1.321 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 402 | -173 | 1.431 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 369 | -164 | 1.444 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 134 | -40 | 1.298 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 344 | -176 | 1.511 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 493 | -457 | 1.927 |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 836 | -300 | 1.359 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 538 | -293 | 1.545 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 324 | -224 | 1.692 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 272 | -149 | 1.549 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 194 | -184 | 1.949 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 133 | -91 | 1.684 | |
H2SO4 | Sulfuric acid | 10 | B | 1452 | 1131 | -321 | 1.284 | |
H2SO4 | Sulfuric acid | 11 | B | 1157 | 927 | -230 | 1.249 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 596 | -286 | 1.480 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 307 | -251 | 1.820 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 290 | -216 | 1.748 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 160 | -128 | 1.797 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 160 | -128 | 1.797 |
HNO3 | Nitric acid | 6 | A' | 647 | 519 | -128 | 1.247 | |
HNO3 | Nitric acid | 7 | A' | 579 | 477 | -102 | 1.215 | |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 923 | -328 | 1.356 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 342 | -150 | 1.440 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 221 | -123 | 1.557 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 106 | -88 | 1.829 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 341 | -114 | 1.336 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 196 | -88 | 1.452 | |
PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 397 | -107 | 1.268 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 179 | -73 | 1.408 | |
PCl3 | Phosphorus trichloride | 3 | E | 482 | 392 | -90 | 1.230 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 130 | -68 | 1.518 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 94 | -277 | 3.961 |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 437 | -118 | 1.270 | |
HNO2 | Nitrous acid | 5 | A' | 596 | 475 | -120 | 1.254 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 106 | -59 | 1.553 | |
F2O | Difluorine monoxide | 2 | A1 | 461 | 357 | -104 | 1.291 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 967 | -368 | 1.380 | |
F2SO | Thionyl Fluoride | 2 | A' | 808 | 622 | -187 | 1.300 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 330 | -200 | 1.607 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 192 | -186 | 1.969 | |
F2SO | Thionyl Fluoride | 5 | A" | 747 | 605 | -142 | 1.234 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 252 | -140 | 1.556 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 974 | -236 | 1.243 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 167 | -35 | 1.213 |
GaF3 | Gallium trifluoride | 2 | A2" | 202 | 163 | -39 | 1.240 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 489 | -158 | 1.324 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 743 | -164 | 1.220 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 360 | -132 | 1.368 | |
PF3 | Phosphorus trifluoride | 1 | A1 | 892 | 730 | -162 | 1.222 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 335 | -152 | 1.455 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 235 | -109 | 1.462 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 661 | -230 | 1.348 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 314 | -218 | 1.693 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 93 | -135 | 2.439 | |
SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 292 | -120 | 1.412 | |
SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 680 | -185 | 1.272 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 216 | -137 | 1.632 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 328 | -147 | 1.449 | |
SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 656 | -144 | 1.219 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 205 | -63 | 1.308 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 309 | -80 | 1.260 | |
SeF6 | Selenium hexafluoride | 1 | A1g | 707 | 548 | -159 | 1.291 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 301 | -136 | 1.450 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 274 | -131 | 1.476 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 169 | -95 | 1.559 | |
AsF3 | Arsenic trifluoride | 2 | A1 | 337 | 276 | -61 | 1.220 | |
AsF3 | Arsenic trifluoride | 4 | E | 262 | 211 | -51 | 1.242 | |
AsF3 | Arsenic trifluoride | 4 | E | 262 | 211 | -51 | 1.242 | |
AsF5 | Arsenic pentafluoride | 4 | A2" | 400 | 328 | -72 | 1.221 | |
AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 295 | -77 | 1.263 | |
AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 307 | -79 | 1.259 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 345 | 138 | 0.600 | |
BrF3 | Bromine trifluoride | 1 | A1 | 675 | 487 | -188 | 1.386 | |
BrF3 | Bromine trifluoride | 2 | A1 | 552 | 431 | -121 | 1.280 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 105 | -137 | 2.306 | |
BrF3 | Bromine trifluoride | 4 | B1 | 242 | 188 | -54 | 1.286 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 206 | -144 | 1.698 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1115 | -371 | 1.333 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 957 | -286 | 1.299 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 853 | -297 | 1.348 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 624 | -272 | 1.436 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 563 | -260 | 1.461 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 324 | -238 | 1.733 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 304 | -247 | 1.813 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 302 | -216 | 1.715 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 255 | -154 | 1.606 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 196 | -194 | 1.995 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 138 | -128 | 1.922 | |
FNO3 | Fluorine nitrate | 6 | A' | 455 | 363 | -92 | 1.255 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 211 | -92 | 1.433 | |
FNO3 | Fluorine nitrate | 8 | A" | 709 | 573 | -136 | 1.237 | |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 484 | -199 | 1.411 | |
BrF5 | bromine pentafluoride | 2 | A1 | 587 | 439 | -148 | 1.336 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 196 | -173 | 1.884 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 197 | -115 | 1.582 | |
BrF5 | bromine pentafluoride | 5 | B2 | 535 | 419 | -116 | 1.278 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 244 | -171 | 1.704 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 135 | -102 | 1.757 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 123 | -39 | 1.319 | |
PBr3 | Phosphorus tribromide | 3 | E | 400 | 326 | -74 | 1.227 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 88 | -28 | 1.323 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 552 | -200 | 1.361 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 111 | -217 | 2.943 | |
ClF3 | Chlorine trifluoride | 5 | B2 | 702 | 554 | -148 | 1.266 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 107 | -335 | 4.134 | |
Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 230 | -66 | 1.288 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 540 | -146 | 1.270 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 823 | -382 | 1.464 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 373 | -204 | 1.546 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 230 | -178 | 1.777 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 106 | -112 | 2.065 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 155 | -127 | 1.819 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 366 | -220 | 1.599 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 212 | -176 | 1.827 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 951 | -483 | 1.508 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 200 | -162 | 1.807 | |
BrOCl | Bromine hypochlorite | 1 | A' | 676 | 536 | -140 | 1.261 | |
GeCl | Germanium monochloride | 1 | Σ | 403 | 332 | -71 | 1.213 | |
N2O | Nitrous oxide | 3 | Π | 589 | 440 | -149 | 1.337 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 445 | -101 | 1.227 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 336 | -130 | 1.388 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 149 | -53 | 1.357 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 66 | -29 | 1.430 |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 339 | -122 | 1.359 | |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 164 | -80 | 1.485 | |
SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 398 | -101 | 1.254 | |
SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 202 | -52 | 1.259 | |
SiHCl3 | Trichlorosilane | 5 | E | 600 | 495 | -105 | 1.213 | |
SiHCl3 | Trichlorosilane | 6 | E | 176 | 139 | -37 | 1.262 | |
NCl3 | nitrogen trichloride | 2 | A1 | 349 | 263 | -86 | 1.327 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 482 | -160 | 1.332 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 191 | -66 | 1.349 | |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1010 | -312 | 1.308 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 336 | -145 | 1.433 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 182 | -84 | 1.459 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 423 | -167 | 1.394 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 229 | -104 | 1.453 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 125 | -62 | 1.493 | |
SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 329 | -95 | 1.290 | |
SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 115 | -35 | 1.301 | |
SiCl4 | Silane, tetrachloro- | 3 | T2 | 621 | 513 | -108 | 1.209 | |
SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 176 | -45 | 1.256 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 277 | -117 | 1.424 | |
PCl5 | Phosphorus pentachloride | 2 | A1' | 264 | 218 | -46 | 1.213 | |
PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 341 | -124 | 1.365 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 215 | -84 | 1.391 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 413 | -179 | 1.432 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 188 | -85 | 1.454 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 58 | -42 | 1.728 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 183 | -99 | 1.537 | |
O3 | Ozone | 2 | A1 | 705 | 574 | -131 | 1.229 | |
O3 | Ozone | 3 | B2 | 1042 | 792 | -250 | 1.316 | |
GeCl4 | Germanium Tetrachloride | 1 | A1 | 396 | 314 | -82 | 1.263 | |
GeCl4 | Germanium Tetrachloride | 2 | E | 134 | 110 | -24 | 1.218 | |
GeCl4 | Germanium Tetrachloride | 4 | T2 | 172 | 135 | -37 | 1.276 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 527 | -263 | 1.500 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 230 | -188 | 1.817 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 582 | -241 | 1.414 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 634 | -311 | 1.491 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 268 | -180 | 1.669 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 645 | -465 | 1.721 | |
GeCl2 | Germanium dichloride | 1 | A1 | 409 | 331 | -78 | 1.235 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 125 | -35 | 1.280 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 448 | -191 | 1.426 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 764 | -339 | 1.444 | |
NHF2 | difluoramine | 4 | A' | 500 | 383 | -117 | 1.307 | |
S8 | Octasulfur | 1 | A1 | 475 | 373 | -102 | 1.272 | |
S8 | Octasulfur | 2 | A1 | 218 | 164 | -54 | 1.327 | |
S8 | Octasulfur | 3 | B1 | 411 | 208 | -203 | 1.977 | |
S8 | Octasulfur | 4 | B2 | 243 | 175 | -68 | 1.387 | |
S8 | Octasulfur | 5 | E1 | 471 | 367 | -104 | 1.283 | |
S8 | Octasulfur | 6 | E1 | 191 | 147 | -44 | 1.298 | |
S8 | Octasulfur | 7 | E2 | 475 | 364 | -111 | 1.307 | |
S8 | Octasulfur | 8 | E2 | 152 | 106 | -46 | 1.432 | |
S8 | Octasulfur | 10 | E3 | 437 | 287 | -150 | 1.523 | |
S8 | Octasulfur | 11 | E3 | 248 | 186 | -62 | 1.334 | |
N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 536 | -121 | 1.225 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 160 | -105 | 1.654 | |
N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 395 | -85 | 1.216 | |
N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 350 | -75 | 1.215 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 163 | -42 | 1.260 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 129 | 66 | 0.488 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 405 | -120 | 1.296 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 142 | -66 | 1.462 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 396 | -139 | 1.350 | |
SF5 | Sulfur pentafluoride | 1 | A1 | 892 | 688 | -204 | 1.297 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 492 | -141 | 1.287 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 198 | -356 | 2.799 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 641 | -177 | 1.277 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 256 | -268 | 2.046 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 183 | -205 | 2.120 | |
NH2Cl | chloramine | 4 | A' | 678 | 551 | -127 | 1.230 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 198 | 89 | 0.549 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 980 | -224 | 1.229 | |
SiC2 | Silicon dicarbide | 2 | A1 | 841 | 689 | -152 | 1.220 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -218 | -414 | -0.902 | |
C3 | carbon trimer | 3 | Πu | 63 | 183 | 119 | 0.347 | |
PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 801 | -275 | 1.343 | |
PO2 | Phosphorus dioxide | 2 | A1 | 397 | 310 | -87 | 1.280 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 890 | -437 | 1.491 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 98 | -225 | 3.309 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 127 | -33 | 1.258 | |
P4 | Phosphorus tetramer | 1 | A1 | 601 | 480 | -121 | 1.252 | |
P4 | Phosphorus tetramer | 2 | E | 361 | 285 | -76 | 1.267 | |
P4 | Phosphorus tetramer | 3 | T2 | 467 | 365 | -102 | 1.279 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 674 | -144 | 1.214 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 480 | -173 | 1.362 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 337 | -82 | 1.242 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 418 | -176 | 1.422 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 446 | 165 | 0.629 | |
ClNO2 | Nitryl chloride | 6 | B2 | 408 | 334 | -74 | 1.221 | |
P2H4 | Diphosphine | 6 | A | 437 | 347 | -90 | 1.258 | |
P2H4 | Diphosphine | 7 | A | 169 | 119 | -50 | 1.421 | |
GaCl3 | Gallium trichloride | 2 | A2" | 143 | 118 | -25 | 1.214 | |
H2S2 | Disulfane | 3 | A | 515 | 400 | -115 | 1.287 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 335 | -83 | 1.247 |
SeF4 | Selenium tetrafluoride | 1 | A1 | 747 | 593 | -154 | 1.261 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 262 | -99 | 1.375 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 86 | -70 | 1.806 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 184 | -66 | 1.360 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 295 | -114 | 1.385 | |
SiHF3 | trifluorosilane | 3 | A1 | 425 | 342 | -83 | 1.242 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 241 | -65 | 1.268 | |
SiH3Cl | chlorosilane | 3 | A1 | 551 | 445 | -106 | 1.239 | |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1094 | -323 | 1.295 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 657 | -216 | 1.328 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 334 | -138 | 1.415 | |
F3PO | Phosphoryl fluoride | 4 | E | 991 | 797 | -194 | 1.244 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 315 | -167 | 1.528 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 219 | -117 | 1.534 | |
AlFCl2 | Aluminum dichloride fluoride | 2 | A1 | 450 | 367 | -83 | 1.226 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 376 | -372 | 1.987 | |
SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 417 | -104 | 1.250 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 144 | -57 | 1.393 | |
SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 416 | -93 | 1.223 | |
AlCl | Aluminum monochloride | 1 | Σ | 478 | 393 | -85 | 1.216 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 431 | -184 | 1.427 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 193 | -108 | 1.561 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 132 | -51 | 1.384 |
FSSF | Difluorodisulfane | 6 | B | 320 | 208 | -112 | 1.539 | |
SiS2 | Silicon disulfide | 1 | Σg | 514 | 421 | -93 | 1.220 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 355 | -94 | 1.264 | |
KrF2 | Krypton difluoride | 2 | Σu | 593 | 470 | -123 | 1.261 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 154 | -81 | 1.528 | |
N2F2 | Dinitrogen difluoride, (E)- | 2 | Ag | 1018 | 839 | -179 | 1.213 | |
N2F2 | Dinitrogen difluoride, (E)- | 3 | Ag | 603 | 489 | -114 | 1.232 | |
N2F2 | Dinitrogen difluoride, (E)- | 4 | Au | 364 | 299 | -65 | 1.216 | |
N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 337 | -86 | 1.255 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1531 | -652 | 1.426 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2119 | 518 | 0.755 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 677 | -185 | 1.274 | |
SF5Cl | sulfur chloropentafluoride | 1 | A1 | 851 | 689 | -162 | 1.235 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 519 | -187 | 1.360 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 375 | -228 | 1.607 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 246 | -158 | 1.642 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 285 | -219 | 1.770 | |
SF5Cl | sulfur chloropentafluoride | 6 | B2 | 622 | 499 | -123 | 1.248 | |
SF5Cl | sulfur chloropentafluoride | 8 | E | 909 | 752 | -157 | 1.209 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 331 | -261 | 1.788 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 245 | -196 | 1.803 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 144 | -129 | 1.892 | |
SF2 | sulfur difluoride | 1 | A1 | 839 | 685 | -153 | 1.224 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 238 | -117 | 1.492 | |
HPO | Hydrogen phosphorus oxide | 2 | A' | 1188 | 936 | -252 | 1.269 | |
SiH2F2 | difluorosilane | 4 | A1 | 323 | 264 | -59 | 1.225 | |
SO | Sulfur monoxide | 1 | Σ | 1138 | 889 | -249 | 1.280 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 901 | -243 | 1.269 | |
HSSSH | trisulfane | 3 | A | 480 | 382 | -98 | 1.256 | |
HSSSH | trisulfane | 8 | B | 480 | 358 | -122 | 1.342 | |
HSSSH | trisulfane | 3 | A' | 480 | 382 | -98 | 1.257 | |
HSSSH | trisulfane | 5 | A' | 240 | 150 | -90 | 1.604 | |
HSSSH | trisulfane | 8 | A" | 480 | 359 | -121 | 1.336 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 356 | -85 | 1.238 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 256 | -110 | 1.427 | |
PF2+ | Phosphorus difluoride cation | 1 | A1 | 1012 | 793 | -219 | 1.276 | |
PF2+ | Phosphorus difluoride cation | 3 | B2 | 1049 | 816 | -233 | 1.286 | |
HOClO | Chlorous acid | 2 | A | 1173 | 967 | -207 | 1.214 | |
HOClO | Chlorous acid | 3 | A | 978 | 726 | -253 | 1.348 | |
HOClO | Chlorous acid | 4 | A | 592 | 445 | -146 | 1.328 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 416 | -107 | 1.257 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 424 | -107 | 1.252 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 585 | -369 | 1.631 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 486 | -146 | 1.301 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 319 | -86 | 1.269 | |
SBr2 | Sulfur dibromide | 3 | B2 | 418 | 332 | -86 | 1.260 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 980 | -240 | 1.245 | |
SeCl2 | Selenium Dichloride | 1 | A1 | 415 | 337 | -78 | 1.230 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 454 | -143 | 1.315 | |
ClONO2 | Chlorine nitrate | 6 | A' | 434 | 351 | -83 | 1.236 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 181 | -92 | 1.508 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 584 | -127 | 1.218 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 433 | -99 | 1.229 | |
SiF3 | Silicon trifluoride radical | 1 | A1 | 835 | 682 | -153 | 1.225 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 310 | -96 | 1.311 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 219 | -71 | 1.326 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 635 | -174 | 1.275 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 450 | -127 | 1.283 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 1194 | -293 | 1.245 | |
PF+ | phosphorus monofluoride cation | 1 | Σ | 1043 | 824 | -220 | 1.267 | |
CHBr | bromomethylene | 3 | A' | 676 | 542 | -135 | 1.249 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 434 | -113 | 1.261 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1174 | -269 | 1.229 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 342 | -97 | 1.282 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 675 | -152 | 1.224 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 540 | -245 | 1.454 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 214 | -345 | 2.611 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 407 | -255 | 1.626 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 348 | 112 | 0.678 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1066 | -306 | 1.287 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 277 | -89 | 1.322 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 405 | -167 | 1.412 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 368 | -79 | 1.216 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 623 | 383 | 0.385 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.334 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 434 | -166 | 1.382 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1077 | -332 | 1.309 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 332 | -126 | 1.380 | |
BCl | boron monochloride | 1 | Σ | 829 | 672 | -157 | 1.233 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 840 | -326 | 1.388 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 478 | -201 | 1.419 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 264 | -116 | 1.438 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 591 | -208 | 1.352 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 231 | -81 | 1.351 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 602 | -247 | 1.411 | |
OPCl | Phosphorus oxychloride | 1 | A' | 1263 | 1003 | -260 | 1.259 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 224 | -268 | 2.192 | |
BrOBr | Bromine oxide | 3 | B2 | 629 | 497 | -132 | 1.266 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 484 | -171 | 1.353 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 82 | -23 | 1.288 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 553 | -167 | 1.302 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 696 | -217 | 1.311 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 463 | -169 | 1.366 | |
S2N2 | Disulfur dinitride | 3 | B1u | 656 | 522 | -134 | 1.256 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 519 | -271 | 1.521 | |
S2N2 | Disulfur dinitride | 5 | B3g | 898 | 724 | -174 | 1.240 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 298 | -176 | 1.590 | |
H2POH | Phosphinous acid | 6 | A' | 797 | 631 | -166 | 1.263 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 201 | -174 | 1.867 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 32 | -16 | 1.503 | |
SF3 | Sulfur trifluoride | 1 | A' | 844 | 675 | -169 | 1.251 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 346 | -194 | 1.561 | |
Si2H2 | disilyne | 6 | B2 | 1100 | 892 | -208 | 1.233 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 524 | -138 | 1.264 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 326 | -124 | 1.379 | |
ClS2 | Sulfur chloride | 3 | A' | 196 | 149 | -47 | 1.315 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 464 | -100 | 1.216 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 596 | -132 | 1.221 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 625 | 310 | 0.504 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2992 | 784 | 0.738 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2115 | 494 | 0.767 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 882 | -281 | 1.318 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 329 | -161 | 1.487 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 457 | -335 | 1.732 | |
ONNO | NO dimer | 2 | A1 | 239 | 384 | 144 | 0.624 | |
ONNO | NO dimer | 3 | A1 | 135 | 239 | 104 | 0.564 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 212 | 95 | 0.552 |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 539 | -160 | 1.298 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 302 | -101 | 1.336 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 304 | -73 | 1.241 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 164 | 64 | 0.611 | |
HOSH | hydrogen thioperoxide | 5 | A | 763 | 620 | -143 | 1.230 | |
SOH+ | Sulfur Monoxide, protonated | 2 | A' | 1150 | 920 | -230 | 1.250 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 411 | -141 | 1.344 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 181 | -96 | 1.531 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 138 | -132 | 1.958 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1146 | -341 | 1.297 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 111 | -101 | 1.913 | |
HSO3 | Hydroxysulfonyl radical | 2 | A | 1309 | 1016 | -293 | 1.288 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 739 | -557 | 1.753 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 709 | -389 | 1.548 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 498 | -261 | 1.525 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 332 | -206 | 1.620 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 111 | -29 | 1.266 | |
ONONO | Nitrosyl nitrite | 8 | B2 | 705 | 580 | -125 | 1.215 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 807 | -395 | 1.489 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 622 | -388 | 1.624 | |
NSO | sulfinyl amidogen | 3 | A' | 300 | 218 | -82 | 1.376 | |
CNF | iso cyanogen fluoride | 2 | Σ | 928 | 749 | -179 | 1.239 |