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
CCD/6-31G
Calculated values were scaled by 0.9595.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 329 | 129 | 0.607 |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 773 | -240 | 1.310 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 344 | -152 | 1.443 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 216 | -78 | 1.361 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 209 | -117 | 1.563 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 267 | -129 | 1.483 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 168 | -94 | 1.559 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 304 | -161 | 1.529 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -136 | -220 | -0.619 |
C2H2 | Acetylene | 4 | Πg | 612 | 446 | -166 | 1.373 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 3503 | 453 | 0.871 | |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2748 | 948 | 0.655 | |
CH3CCH | propyne | 10 | E | 328 | 169 | -159 | 1.937 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 436 | 147 | 0.662 |
HNCO | Isocyanic acid | 4 | A' | 777 | 577 | -200 | 1.347 | |
HNCO | Isocyanic acid | 6 | A" | 656 | 512 | -144 | 1.281 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 102 | -70 | 1.680 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 212 | -64 | 1.302 | |
C10H8 | naphthalene | 27 | B2g | 770 | 422 | -348 | 1.823 | |
C10H8 | naphthalene | 28 | B2g | 461 | 154 | -307 | 3.000 | |
C9H8 | Indene | 40 | A" | 690 | 519 | -172 | 1.331 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 94 | -28 | 1.295 | |
C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 626 | -168 | 1.268 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 85 | -23 | 1.271 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 72 | -19 | 1.258 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 416 | -1026 | 3.466 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.410 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2962 | 2691 | 0.091 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 183 | -2777 | 16.210 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 227 | -2733 | 13.018 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 590 | -856 | 2.449 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 673 | -771 | 2.146 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1474 | 748 | 0.492 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1479 | 849 | 0.426 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2997 | 2746 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3003 | 2801 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 104 | -2906 | 28.966 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 749 | -2261 | 4.018 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 941 | -318 | 1.338 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3060 | 2297 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3080 | 2957 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 95 | -94 | 1.990 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 64 | 37 | 0.419 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 124 | 65 | 0.475 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 130 | -37 | 1.285 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 21 | -39 | 2.817 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 12 | -53 | 5.408 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 528 | -139 | 1.263 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 102 | -152 | 2.491 |
C8H8 | cubane | 8 | Eu | 617 | 464 | -153 | 1.331 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 154 | -39 | 1.253 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 660 | -223 | 1.338 | |
SiC | silicon monocarbide | 1 | Σ | 953 | 738 | -215 | 1.291 | |
HOCN | cyanic acid | 5 | A' | 460 | 323 | -137 | 1.424 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 120 | -120 | 2.001 |
C4H2 | Diacetylene | 7 | Πg | 482 | -772 | -1254 | -0.625 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 499 | -131 | 1.262 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 125 | -106 | 1.847 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 980 | -411 | 1.419 | |
C2N2 | Cyanogen | 5 | Πu | 234 | 184 | -50 | 1.270 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 515 | -170 | 1.331 | |
OCS | Carbonyl sulfide | 3 | Π | 520 | 413 | -107 | 1.260 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3475 | 875 | 0.748 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 735 | -249 | 1.339 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 614 | -201 | 1.328 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 571 | -174 | 1.304 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 60 | -102 | 2.696 | |
C3H6O | Oxetane | 18 | B1 | 90 | -26 | -116 | -3.417 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 936 | -292 | 1.311 | |
C3O2 | Carbon suboxide | 6 | Πu | 550 | 387 | -163 | 1.422 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -171 | -232 | -0.356 | |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 499 | -193 | 1.388 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 189 | -59 | 1.313 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 710 | -2369 | 4.337 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 285 | 148 | 0.480 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.275 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.275 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 171 | -88 | 1.513 | |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 388 | -121 | 1.311 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 190 | -50 | 1.261 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 72 | -45 | 1.634 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 218 | -56 | 1.257 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 72 | -36 | 1.498 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 774 | -222 | 1.286 | |
C4H2N2 | Fumaronitrile | 12 | Bg | 383 | 297 | -86 | 1.291 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 163 | -287 | 2.759 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 702 | -207 | 1.295 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 102 | -93 | 1.915 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 459 | 202 | 0.559 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 256 | -94 | 1.369 | |
FCN | Cyanogen fluoride | 3 | Π | 451 | 320 | -131 | 1.408 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 217 | 73 | 0.663 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 333 | -123 | 1.370 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 94 | -77 | 1.817 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 571 | -187 | 1.328 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 533 | -214 | 1.402 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 450 | -200 | 1.444 | |
HCCl | Chloromethylene | 3 | A' | 812 | 617 | -195 | 1.316 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 731 | 360 | 0.508 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 134 | -36 | 1.270 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 478 | -128 | 1.269 |
CNN | Diazocarbene | 3 | Π | 396 | 292 | -104 | 1.357 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 597 | -176 | 1.295 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 402 | -213 | 1.531 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 337 | -188 | 1.558 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 223 | -124 | 1.558 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 399 | 165 | 0.587 |
HCO | Formyl radical | 2 | A' | 1868 | 2361 | 493 | 0.791 | |
HCCN | cyanomethylene | 2 | Σ | 1735 | 1384 | -351 | 1.254 | |
HCCN | cyanomethylene | 5 | Π | 129 | -502 | -631 | -0.257 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 902 | -367 | 1.407 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 675 | -173 | 1.256 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 363 | -181 | 1.497 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 245 | -140 | 1.573 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 235 | -153 | 1.648 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 325 | -214 | 1.659 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1012 | -490 | 1.484 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 356 | -197 | 1.552 | |
HCCF | Fluoroacetylene | 5 | Π | 367 | 239 | -128 | 1.536 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 379 | -236 | 1.624 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 361 | -108 | 1.300 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 374 | -165 | 1.442 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 358 | -175 | 1.490 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 319 | -174 | 1.543 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 227 | -91 | 1.399 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 290 | -139 | 1.477 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 164 | -48 | 1.295 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 224 | -116 | 1.519 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 552 | -169 | 1.306 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 501 | -159 | 1.318 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -181 | -583 | -2.222 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 918 | -234 | 1.255 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 394 | -124 | 1.314 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 791 | -274 | 1.346 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 275 | -223 | 1.810 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1050 | -341 | 1.325 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 349 | -181 | 1.519 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 358 | -108 | 1.302 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 614 | -566 | 1.923 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 514 | -524 | 2.018 | |
HClO4 | perchloric acid | 5 | A' | 711 | 497 | -214 | 1.430 | |
HClO4 | perchloric acid | 6 | A' | 569 | 286 | -283 | 1.986 | |
HClO4 | perchloric acid | 7 | A' | 548 | 267 | -281 | 2.056 | |
HClO4 | perchloric acid | 8 | A' | 405 | 209 | -196 | 1.940 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 626 | -616 | 1.984 | |
HClO4 | perchloric acid | 10 | A" | 576 | 300 | -276 | 1.920 | |
HClO4 | perchloric acid | 11 | A" | 408 | 223 | -185 | 1.833 | |
HClO4 | perchloric acid | 12 | A" | 191 | -132 | -323 | -1.451 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2877 | 1086 | 0.622 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 737 | -213 | 1.289 |
SOCl2 | thionyl chloride | 2 | A' | 492 | 333 | -159 | 1.476 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 233 | -111 | 1.475 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 115 | -79 | 1.688 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 329 | -126 | 1.383 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 191 | -93 | 1.489 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 123 | -248 | 3.011 |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 395 | -159 | 1.402 | |
HN3 | hydrogen azide | 6 | A" | 607 | 444 | -163 | 1.367 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 3079 | 1229 | 0.601 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 497 | -353 | 1.711 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 118 | -47 | 1.399 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 1049 | -286 | 1.273 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 382 | -148 | 1.387 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 255 | -123 | 1.483 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 270 | -123 | 1.456 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 765 | -445 | 1.581 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 152 | -50 | 1.332 |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 535 | -497 | 1.930 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 398 | -509 | 2.281 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 819 | 327 | 0.600 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 708 | -183 | 1.259 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 404 | -128 | 1.318 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 86 | -142 | 2.638 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 322 | -83 | 1.259 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 206 | -58 | 1.281 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 327 | 120 | 0.634 | |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 528 | -155 | 1.293 | |
BrF5 | bromine pentafluoride | 2 | A1 | 587 | 459 | -128 | 1.278 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 239 | -73 | 1.304 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 178 | -59 | 1.333 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 92 | -24 | 1.257 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 577 | -175 | 1.303 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 414 | -115 | 1.278 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 236 | -92 | 1.388 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 221 | -107 | 1.485 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 318 | -124 | 1.390 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 489 | -341 | 1.699 | |
GeCl | Germanium monochloride | 1 | Σ | 403 | 321 | -82 | 1.254 | |
N2O | Nitrous oxide | 3 | Π | 589 | 340 | -249 | 1.731 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 376 | -170 | 1.453 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 368 | -98 | 1.267 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 141 | -61 | 1.434 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 64 | -31 | 1.473 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 171 | -73 | 1.425 | |
O3 | Ozone | 3 | B2 | 1042 | 1789 | 746 | 0.583 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 524 | -266 | 1.509 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 237 | -181 | 1.765 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 654 | -169 | 1.258 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 695 | -251 | 1.361 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 294 | -154 | 1.524 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 748 | -363 | 1.485 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3653 | 1777 | 0.514 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 369 | -270 | 1.730 | |
S8 | Octasulfur | 1 | A1 | 475 | 353 | -122 | 1.345 | |
S8 | Octasulfur | 2 | A1 | 218 | 156 | -62 | 1.393 | |
S8 | Octasulfur | 4 | B2 | 243 | 185 | -58 | 1.311 | |
S8 | Octasulfur | 5 | E1 | 471 | 352 | -119 | 1.337 | |
S8 | Octasulfur | 6 | E1 | 191 | 142 | -49 | 1.347 | |
S8 | Octasulfur | 7 | E2 | 475 | 368 | -107 | 1.291 | |
S8 | Octasulfur | 8 | E2 | 152 | 115 | -37 | 1.318 | |
S8 | Octasulfur | 11 | E3 | 248 | 179 | -69 | 1.387 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 138 | 75 | 0.455 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 383 | -142 | 1.371 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 143 | -65 | 1.450 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 395 | -140 | 1.354 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 347 | -206 | 1.594 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 356 | -169 | 1.474 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 234 | -153 | 1.653 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -120 | -229 | -0.905 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1805 | 804 | 0.555 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1975 | 942 | 0.523 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -274 | -470 | -0.717 | |
C3 | carbon trimer | 3 | Πu | 63 | -174 | -238 | -0.364 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1510 | 510 | 0.662 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 504 | 151 | 0.700 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -440 | -763 | -0.735 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 50 | -110 | 3.189 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -810 | -1405 | -0.733 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 475 | 194 | 0.592 | |
H2S2 | Disulfane | 3 | A | 515 | 385 | -130 | 1.337 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 313 | -104 | 1.333 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 95 | -61 | 1.645 | |
AlCl | Aluminum monochloride | 1 | Σ | 478 | 378 | -100 | 1.265 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 386 | -229 | 1.592 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 189 | -112 | 1.594 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 120 | -63 | 1.520 |
FSSF | Difluorodisulfane | 6 | B | 320 | 225 | -95 | 1.422 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 288 | -161 | 1.562 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 159 | -76 | 1.480 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 429 | -174 | 1.406 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 274 | -129 | 1.471 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 323 | -181 | 1.561 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 376 | -216 | 1.573 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 277 | -164 | 1.593 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 168 | -105 | 1.620 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 261 | -94 | 1.363 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 841 | -213 | 1.253 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 881 | -263 | 1.298 | |
HSSSH | trisulfane | 3 | A | 480 | 367 | -113 | 1.309 | |
HSSSH | trisulfane | 8 | B | 480 | 374 | -106 | 1.284 | |
HSSSH | trisulfane | 3 | A' | 480 | 366 | -114 | 1.311 | |
HSSSH | trisulfane | 5 | A' | 240 | 153 | -87 | 1.564 | |
HSSSH | trisulfane | 8 | A" | 480 | 375 | -105 | 1.280 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 328 | -113 | 1.345 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 288 | -78 | 1.272 | |
HOClO | Chlorous acid | 3 | A | 978 | 586 | -393 | 1.671 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 411 | -112 | 1.271 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 413 | -118 | 1.286 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 498 | -456 | 1.917 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 476 | -156 | 1.329 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 304 | -101 | 1.334 | |
SBr2 | Sulfur dibromide | 3 | B2 | 418 | 329 | -89 | 1.272 | |
SeCl2 | Selenium Dichloride | 1 | A1 | 415 | 322 | -93 | 1.290 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 87 | -37 | 1.424 |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2528 | 585 | 0.768 | |
CHBr | bromomethylene | 3 | A' | 676 | 520 | -156 | 1.301 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 335 | -104 | 1.311 | |
H2CCNH | Ethenimine | 8 | A' | 466 | 369 | -98 | 1.265 | |
CH2CS | Thioketene | 6 | B1 | 414 | 309 | -105 | 1.340 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 550 | -235 | 1.428 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 230 | -329 | 2.430 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 431 | -231 | 1.535 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 379 | -193 | 1.509 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 627 | 387 | 0.383 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 765 | -271 | 1.354 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 432 | -168 | 1.390 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1083 | -326 | 1.300 | |
BBr | Boron monobromide | 1 | Σ | 677 | 531 | -146 | 1.275 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 303 | -156 | 1.514 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 292 | -88 | 1.301 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 238 | -254 | 2.067 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 397 | -258 | 1.650 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 1525 | -396 | 1.260 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 84 | -21 | 1.255 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 551 | -169 | 1.306 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 717 | -196 | 1.273 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 1229 | 439 | 0.643 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 334 | -139 | 1.417 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 226 | -149 | 1.659 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 12 | -36 | 3.990 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 706 | -516 | 1.731 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 495 | -199 | 1.401 | |
ClOF3 | Chlorine trifluoride oxide | 3 | A' | 489 | 384 | -105 | 1.272 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 312 | -170 | 1.546 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 201 | -118 | 1.583 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 132 | -92 | 1.699 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 319 | -180 | 1.566 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 283 | -129 | 1.456 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 353 | -187 | 1.530 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 619 | 304 | 0.509 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 306 | -183 | 1.598 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2973 | 765 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2157 | 536 | 0.752 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 834 | -329 | 1.395 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 548 | -360 | 1.656 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 493 | -259 | 1.524 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 471 | -1056 | 3.244 | |
ONNO | NO dimer | 2 | A1 | 239 | 347 | 108 | 0.689 | |
ONNO | NO dimer | 3 | A1 | 135 | 257 | 122 | 0.523 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 197 | 80 | 0.593 |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 279 | -124 | 1.444 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 257 | -120 | 1.469 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 186 | 86 | 0.538 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 401 | -151 | 1.378 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 191 | -86 | 1.451 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 212 | -58 | 1.271 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 2539 | 1052 | 0.586 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 151 | -61 | 1.403 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 939 | -357 | 1.380 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 864 | -233 | 1.270 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 369 | -169 | 1.457 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 728 | -282 | 1.387 |