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
CID/6-31G
Calculated values were scaled by 0.9352.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 321 | 121 | 0.624 |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 755 | -258 | 1.342 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 336 | -160 | 1.475 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 218 | -76 | 1.350 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 211 | -115 | 1.544 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 267 | -129 | 1.485 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 168 | -94 | 1.563 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 303 | -162 | 1.533 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -78 | -162 | -1.082 |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 2660 | 860 | 0.677 | |
CH3CCH | propyne | 10 | E | 328 | 236 | -92 | 1.391 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 460 | 171 | 0.628 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 101 | -71 | 1.699 | |
C10H8 | naphthalene | 27 | B2g | 770 | 509 | -261 | 1.513 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 415 | -1027 | 3.473 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 817 | -334 | 1.409 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 2959 | 2688 | 0.092 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 183 | -2777 | 16.206 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 228 | -2732 | 12.998 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 588 | -858 | 2.458 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 670 | -774 | 2.156 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1463 | 737 | 0.496 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1469 | 839 | 0.429 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2984 | 2733 | 0.084 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2988 | 2786 | 0.068 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 103 | -2907 | 29.174 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 746 | -2264 | 4.037 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 939 | -320 | 1.341 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3045 | 2282 | 0.251 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3066 | 2943 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 97 | -91 | 1.937 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 61 | 34 | 0.445 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 125 | 66 | 0.471 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 26 | -34 | 2.345 | |
KCN | Potassium cyanide | 3 | A' | 139 | 100 | -39 | 1.394 | |
SiC | silicon monocarbide | 1 | Σ | 953 | 715 | -239 | 1.334 | |
HOCN | cyanic acid | 5 | A' | 460 | 347 | -113 | 1.327 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 114 | -126 | 2.099 |
C4H2 | Diacetylene | 7 | Πg | 482 | -648 | -1130 | -0.744 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 163 | -68 | 1.415 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 979 | -412 | 1.420 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3484 | 884 | 0.746 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 762 | -222 | 1.292 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 633 | -182 | 1.287 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 59 | -103 | 2.744 | |
C3H6O | Oxetane | 18 | B1 | 90 | 40 | -50 | 2.239 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 946 | -282 | 1.299 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | -101 | -162 | -0.604 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 348 | 123 | 0.645 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 186 | -62 | 1.333 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 717 | -2362 | 4.294 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 288 | 151 | 0.475 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 174 | -85 | 1.492 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 72 | -45 | 1.622 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 165 | -285 | 2.720 | |
HCCCN | Cyanoacetylene | 6 | Π | 499 | 275 | -224 | 1.811 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 116 | -79 | 1.683 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 449 | 193 | 0.571 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 253 | -97 | 1.386 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 217 | 73 | 0.663 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.326 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 98 | -73 | 1.738 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 577 | -181 | 1.315 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 536 | -211 | 1.393 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 464 | -186 | 1.400 | |
HCCl | Chloromethylene | 3 | A' | 812 | 610 | -202 | 1.331 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 696 | 325 | 0.534 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 466 | -141 | 1.302 |
CNN | Diazocarbene | 3 | Π | 396 | 295 | -101 | 1.342 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 420 | -195 | 1.465 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 352 | -173 | 1.493 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 235 | -112 | 1.475 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 386 | 152 | 0.606 |
HCO | Formyl radical | 2 | A' | 1868 | 2297 | 429 | 0.813 | |
HCCN | cyanomethylene | 5 | Π | 129 | -475 | -603 | -0.272 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 878 | -391 | 1.445 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 365 | -179 | 1.491 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 252 | -133 | 1.529 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 240 | -148 | 1.617 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 329 | -210 | 1.640 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 962 | -540 | 1.561 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 359 | -194 | 1.539 | |
H2CCCCH2 | Butatriene | 10 | B2g | 544 | 130 | -414 | 4.190 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 379 | -236 | 1.623 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 272 | -197 | 1.726 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 377 | -163 | 1.432 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 354 | -179 | 1.506 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 321 | -172 | 1.536 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 230 | -88 | 1.380 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 296 | -133 | 1.450 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 537 | -183 | 1.340 | |
CBr2 | dibromomethylene | 3 | B2 | 660 | 505 | -155 | 1.308 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -182 | -584 | -2.210 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 395 | -122 | 1.309 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 780 | -285 | 1.366 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 279 | -219 | 1.783 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1004 | -387 | 1.385 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 346 | -184 | 1.532 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 357 | -109 | 1.304 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 603 | -577 | 1.956 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 529 | -509 | 1.962 | |
HClO4 | perchloric acid | 5 | A' | 711 | 405 | -306 | 1.756 | |
HClO4 | perchloric acid | 6 | A' | 569 | 260 | -309 | 2.190 | |
HClO4 | perchloric acid | 7 | A' | 548 | 244 | -304 | 2.248 | |
HClO4 | perchloric acid | 8 | A' | 405 | 203 | -202 | 1.995 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 550 | -692 | 2.258 | |
HClO4 | perchloric acid | 10 | A" | 576 | 287 | -289 | 2.010 | |
HClO4 | perchloric acid | 11 | A" | 408 | 208 | -200 | 1.966 | |
HClO4 | perchloric acid | 12 | A" | 191 | -142 | -333 | -1.348 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2706 | 915 | 0.662 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 707 | -243 | 1.343 |
SOCl2 | thionyl chloride | 2 | A' | 492 | 361 | -131 | 1.363 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 248 | -96 | 1.387 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 128 | -66 | 1.516 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 353 | -102 | 1.289 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 199 | -85 | 1.424 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 107 | -264 | 3.459 |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 400 | -155 | 1.387 | |
HN3 | hydrogen azide | 6 | A" | 607 | 455 | -152 | 1.333 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2891 | 1041 | 0.640 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 521 | -329 | 1.631 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 116 | -49 | 1.423 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 1010 | -325 | 1.322 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 389 | -142 | 1.365 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 265 | -113 | 1.425 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 275 | -118 | 1.428 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 856 | -354 | 1.414 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 564 | -468 | 1.831 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 419 | -488 | 2.164 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 881 | 389 | 0.558 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 411 | -121 | 1.294 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 103 | -125 | 2.218 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 319 | 112 | 0.648 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 254 | -74 | 1.292 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 237 | -91 | 1.384 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 336 | -106 | 1.317 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 495 | -335 | 1.677 | |
N2O | Nitrous oxide | 3 | Π | 589 | 354 | -235 | 1.663 | |
O3 | Ozone | 3 | B2 | 1042 | 1555 | 513 | 0.670 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 497 | -293 | 1.589 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 224 | -194 | 1.864 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 625 | -198 | 1.318 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 679 | -266 | 1.392 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 286 | -161 | 1.563 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 763 | -347 | 1.455 | |
NO | Nitric oxide | 1 | Σ | 1876 | 3423 | 1547 | 0.548 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 393 | -246 | 1.626 | |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 396 | -129 | 1.325 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 147 | -61 | 1.416 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 404 | -131 | 1.323 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 358 | -196 | 1.547 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 354 | -171 | 1.484 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 228 | -159 | 1.700 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 12 | -97 | 9.317 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 1603 | 602 | 0.625 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 1858 | 825 | 0.556 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -295 | -491 | -0.666 | |
C3 | carbon trimer | 3 | Πu | 63 | -124 | -187 | -0.511 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 820 | 311 | 0.620 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1415 | 415 | 0.707 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -384 | -707 | -0.842 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 84 | -76 | 1.895 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -736 | -1331 | -0.807 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 474 | 193 | 0.593 | |
H2S2 | Disulfane | 3 | A | 515 | 392 | -122 | 1.312 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 312 | -105 | 1.336 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 103 | -53 | 1.515 | |
AlCl | Aluminum monochloride | 1 | Σ | 478 | 370 | -108 | 1.292 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 414 | -201 | 1.486 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 196 | -105 | 1.538 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 122 | -61 | 1.502 |
FSSF | Difluorodisulfane | 6 | B | 320 | 234 | -86 | 1.368 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 180 | -55 | 1.306 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 454 | -148 | 1.327 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 307 | -97 | 1.316 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 336 | -168 | 1.498 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 395 | -197 | 1.500 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 294 | -147 | 1.502 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 181 | -92 | 1.505 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 264 | -91 | 1.342 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 860 | -283 | 1.330 | |
HSSSH | trisulfane | 5 | A' | 240 | 157 | -83 | 1.526 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 329 | -111 | 1.339 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 404 | -118 | 1.293 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 405 | -127 | 1.313 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 501 | -453 | 1.903 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 478 | -154 | 1.323 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 313 | -92 | 1.295 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 93 | -31 | 1.333 |
SCN | thiocyanato radical | 1 | Σ | 1942 | 2381 | 439 | 0.816 | |
CHBr | bromomethylene | 3 | A' | 676 | 513 | -164 | 1.319 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 326 | -113 | 1.347 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 534 | -251 | 1.470 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 226 | -333 | 2.470 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 423 | -239 | 1.565 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 363 | -209 | 1.575 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 620 | 380 | 0.387 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 769 | -267 | 1.347 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 427 | -173 | 1.405 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1081 | -328 | 1.304 | |
BBr | Boron monobromide | 1 | Σ | 677 | 521 | -156 | 1.300 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 296 | -163 | 1.549 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 291 | -89 | 1.305 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 241 | -251 | 2.043 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 364 | -291 | 1.801 | |
NCO | isocyanato radical | 1 | Σ | 1921 | 1496 | -425 | 1.284 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 557 | -163 | 1.294 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 324 | -150 | 1.464 | |
H2OH2O | water dimer | 8 | A' | 103 | 148 | 45 | 0.695 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 232 | -143 | 1.619 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 13 | -35 | 3.678 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 616 | -606 | 1.984 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 511 | -183 | 1.358 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 323 | -159 | 1.492 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 245 | -74 | 1.302 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 140 | -84 | 1.602 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 348 | -151 | 1.435 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 293 | -119 | 1.404 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 351 | -189 | 1.538 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 612 | 297 | 0.515 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 343 | -146 | 1.426 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2200 | 579 | 0.737 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 765 | -398 | 1.519 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 535 | -373 | 1.696 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 464 | -288 | 1.622 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 455 | -1072 | 3.354 | |
ONNO | NO dimer | 1 | A1 | 1868 | 395 | -1473 | 4.727 | |
ONNO | NO dimer | 5 | B2 | 1789 | 681 | -1108 | 2.628 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 518 | -181 | 1.350 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 313 | -90 | 1.288 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 293 | -84 | 1.288 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 188 | 88 | 0.531 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 418 | -134 | 1.319 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 197 | -80 | 1.409 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1904 | 417 | 0.781 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 160 | -52 | 1.323 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 844 | -452 | 1.536 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 824 | -273 | 1.332 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 377 | -161 | 1.426 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 922 | -280 | 1.303 |