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
QCISD/6-31G
Calculated values were scaled by 0.9636.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 332 | 132 | 0.602 |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 738 | -275 | 1.372 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 544 | -159 | 1.293 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 328 | -168 | 1.512 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 209 | -85 | 1.410 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 198 | -128 | 1.650 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 257 | -139 | 1.542 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 156 | -106 | 1.679 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 287 | -178 | 1.618 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -313 | -397 | -0.269 |
C2H2 | Acetylene | 4 | Πg | 612 | 422 | -190 | 1.451 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 539 | -148 | 1.276 | |
CH3CCH | propyne | 10 | E | 328 | 169 | -159 | 1.940 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 441 | 153 | 0.654 |
HNCO | Isocyanic acid | 4 | A' | 777 | 616 | -161 | 1.261 | |
HNCO | Isocyanic acid | 6 | A" | 656 | 503 | -154 | 1.306 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 541 | -137 | 1.253 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 100 | -72 | 1.716 | |
SiCl3CH3 | methyltrichlorosilane | 4 | A1 | 458 | 366 | -92 | 1.251 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 212 | -64 | 1.305 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 78 | -32 | 1.408 |
C10H8 | naphthalene | 27 | B2g | 770 | 427 | -343 | 1.801 | |
C10H8 | naphthalene | 28 | B2g | 461 | 254 | -207 | 1.818 | |
C9H8 | Indene | 40 | A" | 690 | 535 | -155 | 1.290 | |
C6H5CHO | benzaldehyde | 32 | A" | 688 | 543 | -145 | 1.268 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 94 | -28 | 1.293 | |
C6H4O2 | parabenzoquinone | 16 | B2g | 794 | 627 | -167 | 1.266 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 85 | -24 | 1.282 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 72 | -19 | 1.271 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 417 | -1025 | 3.461 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 816 | -335 | 1.410 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2962 | 2691 | 0.091 | |
CHCCH2CH3 | 1-Butyne | 15 | A' | 197 | 156 | -40 | 1.256 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 181 | -2779 | 16.317 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 225 | -2735 | 13.169 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 573 | -873 | 2.523 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 652 | -792 | 2.213 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1476 | 750 | 0.492 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1481 | 851 | 0.425 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3003 | 2752 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3009 | 2807 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 104 | -2906 | 28.892 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 751 | -2259 | 4.006 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 938 | -321 | 1.342 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3068 | 2305 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3089 | 2966 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 94 | -94 | 1.997 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 54 | 27 | 0.505 |
CH2ClCHO | chloroacetaldehyde | 9 | A' | 695 | 555 | -140 | 1.253 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 125 | 66 | 0.473 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 130 | -37 | 1.286 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 21 | -39 | 2.897 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 22 | -43 | 2.971 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 516 | -151 | 1.293 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 104 | -150 | 2.438 |
C8H8 | cubane | 8 | Eu | 617 | 465 | -152 | 1.328 | |
C2H2N2O | Furazan | 6 | A1 | 872 | 695 | -177 | 1.255 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 603 | -285 | 1.472 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 738 | -187 | 1.253 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 148 | -45 | 1.304 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 614 | -269 | 1.439 | |
HOCN | cyanic acid | 5 | A' | 460 | 315 | -145 | 1.462 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 115 | -125 | 2.079 |
C4H2 | Diacetylene | 7 | Πg | 482 | -777 | -1259 | -0.620 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 487 | -143 | 1.292 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 117 | -114 | 1.979 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 962 | -429 | 1.446 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 399 | -104 | 1.260 | |
C2N2 | Cyanogen | 5 | Πu | 234 | 182 | -52 | 1.288 | |
C6H5F | Fluorobenzene | 18 | B1 | 685 | 525 | -160 | 1.305 | |
CH2CO | Ketene | 6 | B1 | 528 | 424 | -104 | 1.246 | |
OCS | Carbonyl sulfide | 3 | Π | 520 | 406 | -114 | 1.282 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3466 | 866 | 0.750 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 727 | -257 | 1.353 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 621 | -194 | 1.311 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 580 | -165 | 1.283 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 59 | -103 | 2.727 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 805 | -213 | 1.264 | |
C3H6O | Oxetane | 18 | B1 | 90 | -41 | -131 | -2.194 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 926 | -302 | 1.326 | |
C3O2 | Carbon suboxide | 6 | Πu | 550 | 377 | -173 | 1.460 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -161 | -222 | -0.379 | |
HCNO | fulminic acid | 3 | Σ | 1254 | 994 | -260 | 1.262 | |
HCNO | fulminic acid | 4 | Π | 537 | 424 | -113 | 1.267 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -122 | -346 | -1.835 |
C6H4F2 | 1,4-difluorobenzene | 16 | B2g | 692 | 504 | -188 | 1.373 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 192 | -56 | 1.295 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 710 | -2369 | 4.337 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 286 | 149 | 0.479 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.276 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 80 | -22 | 1.276 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 171 | -88 | 1.511 | |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 384 | -125 | 1.325 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 189 | -51 | 1.271 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 72 | -45 | 1.614 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 216 | -58 | 1.269 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 74 | -34 | 1.456 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 774 | -222 | 1.287 | |
C4H2N2 | Fumaronitrile | 12 | Bg | 383 | 298 | -85 | 1.287 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 121 | -329 | 3.711 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 699 | -210 | 1.300 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 102 | -94 | 1.920 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 455 | 199 | 0.563 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 248 | -102 | 1.414 | |
FCN | Cyanogen fluoride | 3 | Π | 451 | 316 | -135 | 1.428 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 218 | 74 | 0.662 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 334 | -122 | 1.367 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 98 | -73 | 1.744 | |
CCl2 | dichloromethylene | 1 | A1 | 730 | 554 | -176 | 1.318 | |
CCl2 | dichloromethylene | 2 | A1 | 335 | 261 | -75 | 1.286 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 545 | -213 | 1.390 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 599 | -154 | 1.258 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 345 | -102 | 1.296 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 526 | -221 | 1.419 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 436 | -214 | 1.491 | |
HCCl | Chloromethylene | 3 | A' | 812 | 589 | -223 | 1.378 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 483 | -124 | 1.257 |
CNN | Diazocarbene | 3 | Π | 396 | 284 | -112 | 1.392 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 589 | -184 | 1.313 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 395 | -220 | 1.558 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 332 | -193 | 1.580 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 218 | -129 | 1.589 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 410 | 176 | 0.570 |
ClCO | carbonyl monochloride | 2 | A' | 570 | 71 | -499 | 7.985 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 70 | -265 | 4.783 | |
HCCN | cyanomethylene | 5 | Π | 129 | -563 | -692 | -0.229 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 840 | -429 | 1.511 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 620 | -228 | 1.367 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 333 | -211 | 1.631 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 229 | -156 | 1.684 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 223 | -165 | 1.740 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 298 | -241 | 1.807 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 925 | -577 | 1.624 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 332 | -221 | 1.664 | |
HCCF | Fluoroacetylene | 5 | Π | 367 | 216 | -151 | 1.700 | |
CS | carbon monosulfide | 1 | Σ | 1272 | 1020 | -252 | 1.248 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 449 | -166 | 1.370 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 372 | -167 | 1.450 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 613 | -165 | 1.270 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 525 | -164 | 1.313 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 338 | -195 | 1.575 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 299 | -194 | 1.651 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 218 | -100 | 1.461 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 276 | -153 | 1.554 | |
HO2 | Hydroperoxy radical | 3 | A' | 1098 | 841 | -257 | 1.305 | |
C6H6 | Trimethylenecycopropane | 10 | A2" | 212 | 166 | -46 | 1.280 | |
C6H6 | Trimethylenecycopropane | 20 | E" | 340 | 232 | -108 | 1.463 | |
CCl+ | carbon monochloride cation | 1 | Σ | 1165 | 751 | -414 | 1.551 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 510 | -210 | 1.412 | |
CBr2 | dibromomethylene | 1 | A1 | 598 | 458 | -140 | 1.306 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 483 | -177 | 1.366 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -180 | -582 | -2.237 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 948 | -334 | 1.352 | |
HCP+ | Phosphaethyne cation | 3 | Π | 718 | 529 | -188 | 1.356 | |
SeO2 | Selenium dioxide | 1 | A1 | 922 | 702 | -220 | 1.313 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 294 | -78 | 1.266 | |
SeO2 | Selenium dioxide | 3 | B2 | 966 | 616 | -350 | 1.568 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 761 | -391 | 1.513 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 351 | -167 | 1.474 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 615 | -747 | 2.214 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 660 | -405 | 1.613 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 248 | -250 | 2.006 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 763 | -628 | 1.824 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 314 | -216 | 1.686 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 352 | -114 | 1.323 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 364 | -1427 | 4.921 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 742 | -208 | 1.280 |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 135 | -236 | 2.739 |
CuCl | Copper monochloride | 1 | Σ | 414 | 265 | -150 | 1.565 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 386 | -168 | 1.436 | |
HN3 | hydrogen azide | 6 | A" | 607 | 456 | -151 | 1.331 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 616 | -234 | 1.380 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 115 | -50 | 1.435 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 854 | -481 | 1.563 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 346 | -185 | 1.535 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 226 | -152 | 1.674 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 253 | -139 | 1.548 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 730 | -480 | 1.657 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 153 | -49 | 1.317 |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 510 | -522 | 2.022 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 382 | -525 | 2.376 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 782 | 290 | 0.629 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 700 | -192 | 1.274 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 387 | -145 | 1.375 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 94 | -134 | 2.422 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 349 | -88 | 1.253 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 317 | -88 | 1.277 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 202 | -62 | 1.305 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 327 | 120 | 0.634 | |
BeCl2 | Beryllium chloride | 3 | Πu | 238 | 191 | -47 | 1.246 | |
BrF3 | Bromine trifluoride | 1 | A1 | 675 | 534 | -141 | 1.265 | |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 519 | -164 | 1.315 | |
BrF5 | bromine pentafluoride | 2 | A1 | 587 | 444 | -143 | 1.321 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 288 | -81 | 1.282 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 228 | -84 | 1.370 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 317 | -98 | 1.310 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 168 | -69 | 1.410 | |
PBr3 | Phosphorus tribromide | 1 | A1 | 380 | 303 | -77 | 1.255 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 128 | -34 | 1.264 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 91 | -25 | 1.273 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 546 | -206 | 1.378 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 376 | -153 | 1.406 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 178 | -150 | 1.846 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 218 | -110 | 1.508 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 267 | -175 | 1.655 | |
HOCl | hypochlorous acid | 3 | A' | 724 | 579 | -146 | 1.251 | |
GeCl | Germanium monochloride | 1 | Σ | 403 | 317 | -86 | 1.272 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 1017 | -268 | 1.263 | |
N2O | Nitrous oxide | 3 | Π | 589 | 327 | -262 | 1.804 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 372 | -174 | 1.468 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 358 | -108 | 1.303 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 140 | -62 | 1.444 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 65 | -30 | 1.453 |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 361 | -100 | 1.278 | |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 169 | -75 | 1.446 | |
NCl3 | nitrogen trichloride | 2 | A1 | 349 | 265 | -84 | 1.319 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 512 | -130 | 1.255 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 198 | -59 | 1.296 | |
O3 | Ozone | 1 | A1 | 1110 | 865 | -245 | 1.283 | |
O3 | Ozone | 2 | A1 | 705 | 531 | -174 | 1.329 | |
O3 | Ozone | 3 | B2 | 1042 | -1274 | -2316 | -0.818 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 525 | -265 | 1.504 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 224 | -194 | 1.864 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 551 | -272 | 1.494 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 338 | -772 | 3.280 | |
GeCl2 | Germanium dichloride | 1 | A1 | 409 | 324 | -85 | 1.264 | |
SiO | Silicon monoxide | 1 | Σ | 1230 | 950 | -279 | 1.294 | |
NO- | nitric oxide anion | 1 | Σ | 1347 | 1058 | -289 | 1.273 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1234 | -384 | 1.311 | |
NO2+ | Nitrogen dioxide cation | 2 | Σu | 2362 | 1886 | -476 | 1.252 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 364 | -275 | 1.756 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 548 | -556 | 2.016 | |
NHF2 | difluoramine | 4 | A' | 500 | 401 | -99 | 1.248 | |
S8 | Octasulfur | 1 | A1 | 475 | 350 | -125 | 1.357 | |
S8 | Octasulfur | 2 | A1 | 218 | 155 | -63 | 1.406 | |
S8 | Octasulfur | 3 | B1 | 411 | 322 | -89 | 1.277 | |
S8 | Octasulfur | 4 | B2 | 243 | 180 | -63 | 1.351 | |
S8 | Octasulfur | 5 | E1 | 471 | 349 | -122 | 1.350 | |
S8 | Octasulfur | 6 | E1 | 191 | 140 | -51 | 1.363 | |
S8 | Octasulfur | 7 | E2 | 475 | 362 | -113 | 1.314 | |
S8 | Octasulfur | 8 | E2 | 152 | 111 | -41 | 1.368 | |
S8 | Octasulfur | 10 | E3 | 437 | 342 | -95 | 1.279 | |
S8 | Octasulfur | 11 | E3 | 248 | 177 | -71 | 1.397 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 134 | 71 | 0.471 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 376 | -149 | 1.397 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 141 | -67 | 1.476 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 387 | -148 | 1.384 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 493 | -140 | 1.285 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 312 | -241 | 1.773 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 305 | -220 | 1.721 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 195 | -193 | 1.990 | |
NH2Cl | chloramine | 4 | A' | 678 | 538 | -140 | 1.261 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | -94 | -203 | -1.165 | |
GeS | Germanium monosulfide | 1 | Σ | 576 | 457 | -119 | 1.261 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 905 | -299 | 1.330 | |
NSe | Nitrogen monoselenide | 1 | Σ | 946 | 633 | -313 | 1.494 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -137 | -333 | -1.434 | |
C3 | carbon trimer | 3 | Πu | 63 | -192 | -256 | -0.330 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 462 | -149 | 1.322 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -557 | -880 | -0.579 | |
C4 | Carbon tetramer | 5 | Πu | 160 | -86 | -246 | -1.853 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 586 | -232 | 1.396 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 519 | -134 | 1.258 | |
SiS | silicon monosulfide | 1 | Σ | 744 | 571 | -174 | 1.305 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 427 | -168 | 1.393 | |
S3 | Sulfur trimer | 1 | A1 | 581 | 421 | -160 | 1.381 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 181 | -100 | 1.552 | |
S3 | Sulfur trimer | 3 | B2 | 680 | 287 | -393 | 2.371 | |
SeBr | Selenium monobromide | 1 | Σ | 316 | 243 | -72 | 1.296 | |
SeO | Selenium monoxide | 1 | Σ | 906 | 477 | -428 | 1.897 | |
Be(OH)2 | Beryllium hydroxide | 8 | B | 456 | 362 | -94 | 1.259 | |
H2S2 | Disulfane | 3 | A | 515 | 379 | -136 | 1.359 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 315 | -103 | 1.327 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 96 | -60 | 1.627 | |
SiH3Cl | chlorosilane | 3 | A1 | 551 | 440 | -111 | 1.251 | |
CuF | Copper monofluoride | 1 | Σ | 615 | 383 | -231 | 1.603 | |
AlCl | Aluminum monochloride | 1 | Σ | 478 | 377 | -101 | 1.268 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 385 | -230 | 1.597 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 186 | -115 | 1.619 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 124 | -59 | 1.477 |
FSSF | Difluorodisulfane | 6 | B | 320 | 220 | -100 | 1.457 | |
SiS2 | Silicon disulfide | 1 | Σg | 514 | 398 | -116 | 1.291 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 561 | -145 | 1.258 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 422 | -181 | 1.430 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 265 | -139 | 1.522 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 317 | -187 | 1.590 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 370 | -222 | 1.600 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 271 | -170 | 1.629 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 164 | -109 | 1.668 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 254 | -101 | 1.400 | |
SO | Sulfur monoxide | 1 | Σ | 1138 | 596 | -542 | 1.910 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 814 | -240 | 1.295 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 834 | -309 | 1.371 | |
HSSSH | trisulfane | 3 | A | 480 | 361 | -119 | 1.328 | |
HSSSH | trisulfane | 8 | B | 480 | 365 | -115 | 1.314 | |
HSSSH | trisulfane | 3 | A' | 480 | 361 | -119 | 1.329 | |
HSSSH | trisulfane | 5 | A' | 240 | 150 | -90 | 1.595 | |
HSSSH | trisulfane | 8 | A" | 480 | 367 | -113 | 1.309 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 321 | -119 | 1.371 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 280 | -86 | 1.305 | |
PF2+ | Phosphorus difluoride cation | 1 | A1 | 1012 | 797 | -216 | 1.271 | |
PF2+ | Phosphorus difluoride cation | 3 | B2 | 1049 | 829 | -221 | 1.266 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 405 | -118 | 1.290 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 408 | -124 | 1.303 | |
NBr | nitrogen monobromide | 1 | Σ | 682 | 490 | -193 | 1.393 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 494 | -461 | 1.933 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 465 | -167 | 1.360 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 300 | -105 | 1.351 | |
SBr2 | Sulfur dibromide | 3 | B2 | 418 | 324 | -94 | 1.290 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 865 | -355 | 1.411 | |
SeCl2 | Selenium Dichloride | 1 | A1 | 415 | 317 | -98 | 1.311 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 396 | -201 | 1.507 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 207 | -66 | 1.321 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 91 | -33 | 1.357 |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 406 | -126 | 1.311 | |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 650 | -192 | 1.295 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 408 | -169 | 1.413 | |
BrO | Bromine monoxide | 1 | Σ | 716 | 559 | -157 | 1.280 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 665 | -175 | 1.264 | |
SCN | thiocyanato radical | 2 | Σ | 762 | 599 | -162 | 1.271 | |
PF+ | phosphorus monofluoride cation | 1 | Σ | 1043 | 786 | -257 | 1.327 | |
SF | Monosulfur monofluoride | 1 | Σ | 829 | 655 | -173 | 1.265 | |
CHBr | bromomethylene | 3 | A' | 676 | 498 | -179 | 1.359 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 308 | -131 | 1.427 | |
H2CCNH | Ethenimine | 8 | A' | 466 | 371 | -95 | 1.256 | |
CH2CS | Thioketene | 6 | B1 | 414 | 303 | -111 | 1.366 | |
CH2CS | Thioketene | 9 | B2 | 357 | 285 | -72 | 1.254 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 546 | -239 | 1.438 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 230 | -329 | 2.430 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 430 | -232 | 1.539 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 862 | -510 | 1.592 | |
FSN | Thiazyl fluoride | 3 | A' | 366 | 274 | -92 | 1.336 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 378 | -194 | 1.513 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 626 | 386 | 0.383 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 764 | -272 | 1.356 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 429 | -171 | 1.398 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1085 | -324 | 1.299 | |
BBr | Boron monobromide | 1 | Σ | 677 | 523 | -154 | 1.294 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 295 | -163 | 1.552 | |
OPCl | Phosphorus oxychloride | 1 | A' | 1263 | 933 | -330 | 1.354 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 229 | -263 | 2.150 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 403 | -252 | 1.625 | |
NCO | isocyanato radical | 3 | Π | 535 | 381 | -155 | 1.406 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 83 | -22 | 1.269 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 542 | -178 | 1.328 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 679 | -234 | 1.344 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 483 | -149 | 1.308 | |
S2N2 | Disulfur dinitride | 3 | B1u | 656 | 505 | -150 | 1.297 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | -760 | -1550 | -1.039 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 286 | -187 | 1.654 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 224 | -152 | 1.678 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 12 | -36 | 4.007 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 349 | -191 | 1.547 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 616 | 301 | 0.511 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 324 | -165 | 1.511 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2122 | 501 | 0.764 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 777 | -385 | 1.496 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 520 | -232 | 1.445 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 446 | -347 | 1.778 | |
ONNO | NO dimer | 2 | A1 | 239 | 357 | 118 | 0.670 | |
ONNO | NO dimer | 3 | A1 | 135 | 252 | 118 | 0.533 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 187 | 70 | 0.627 |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 377 | -322 | 1.852 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 246 | -157 | 1.641 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 183 | 83 | 0.547 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 393 | -159 | 1.406 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 186 | -91 | 1.488 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 192 | -78 | 1.403 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 141 | -71 | 1.502 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 103 | -37 | 1.362 | |
CNF | iso cyanogen fluoride | 2 | Σ | 928 | 741 | -187 | 1.253 |