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/6-31+G**
Calculated values were scaled by 0.9947.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 180 | 67 | 0.629 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 187 | -53 | 1.281 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 103 | -34 | 1.335 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 104 | -22 | 1.214 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 184 | -75 | 1.410 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 57 | -36 | 1.636 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 306 | 106 | 0.653 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 264 | -62 | 1.234 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 327 | -69 | 1.213 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 201 | -61 | 1.306 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -577 | -661 | -0.146 |
CHONH2 | formamide | 12 | torsion | A" | 289 | 229 | -60 | 1.261 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 103 | -69 | 1.666 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 119 | -47 | 1.396 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 55 | -13 | 1.248 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 214 | -62 | 1.291 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 522 | -110 | 1.211 | |
C2Br4 | tetrabromoethene | 7 | B2g | 464 | 985 | 521 | 0.471 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.255 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 69 | -22 | 1.322 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 409 | -1033 | 3.526 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 806 | -345 | 1.428 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2937 | 1476 | 0.497 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3003 | 2732 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 110 | -78 | 1.709 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 164 | 105 | 0.361 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 19 | -41 | 3.078 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 89 | -21 | 1.232 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 135 | -119 | 1.878 |
C2H2N2O | Furazan | 15 | B2 | 888 | 700 | -188 | 1.269 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 159 | -34 | 1.215 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 166 | -88 | 1.527 | |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 492 | -122 | 1.249 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 106 | -134 | 2.264 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 947 | -444 | 1.469 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 308 | 105 | 0.660 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3464 | 864 | 0.751 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.277 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 780 | -204 | 1.261 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 652 | -163 | 1.251 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 610 | -135 | 1.221 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 63 | -99 | 2.587 | |
C3H6O | Oxetane | 12 | A2 | 986 | 814 | -172 | 1.212 | |
C3H6O | Oxetane | 18 | B1 | 90 | 28 | -62 | 3.219 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 957 | -271 | 1.283 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 174 | 113 | 0.350 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -160 | -384 | -1.399 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 202 | -46 | 1.227 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 661 | -2417 | 4.655 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 293 | 156 | 0.467 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 451 | 156 | 0.654 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.311 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 186 | -41 | 1.218 | |
CH3ONO | Methyl nitrite | 9 | A' | 627 | 503 | -124 | 1.247 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 132 | -54 | 1.406 |
C6H6 | Benzvalene | 10 | A1 | 996 | 734 | -262 | 1.356 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 190 | -80 | 1.423 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 261 | -189 | 1.723 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 253 | -84 | 1.331 | |
C4H6O | Cyclobutanone | 12 | A2 | 1163 | 912 | -251 | 1.275 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 607 | -302 | 1.497 | |
C4H6O | Cyclobutanone | 20 | B1 | 63 | 27 | -36 | 2.318 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 598 | -124 | 1.208 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 64 | -236 | 4.657 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 259 | -91 | 1.349 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 208 | 64 | 0.692 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.316 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 560 | -187 | 1.335 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 529 | -121 | 1.229 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 129 | -41 | 1.316 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 125 | -49 | 1.388 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 637 | -136 | 1.214 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 508 | -108 | 1.212 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 432 | -93 | 1.215 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 285 | -62 | 1.218 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 425 | 191 | 0.550 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 867 | -269 | 1.310 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 160 | -104 | 1.646 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 108 | -250 | 3.321 |
HCCN | cyanomethylene | 5 | Π | 129 | -255 | -384 | -0.506 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 699 | -149 | 1.214 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 310 | -75 | 1.240 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 314 | -74 | 1.236 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 441 | -98 | 1.221 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 451 | -102 | 1.227 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 292 | 102 | 0.652 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 276 | -84 | 1.306 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 158 | -244 | 2.543 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 187 | -146 | 1.784 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 856 | -182 | 1.212 | |
HClO4 | perchloric acid | 5 | A' | 711 | 572 | -139 | 1.242 | |
HClO4 | perchloric acid | 6 | A' | 569 | 453 | -116 | 1.255 | |
HClO4 | perchloric acid | 7 | A' | 548 | 414 | -134 | 1.324 | |
HClO4 | perchloric acid | 8 | A' | 405 | 310 | -95 | 1.305 | |
HClO4 | perchloric acid | 10 | A" | 576 | 456 | -120 | 1.262 | |
HClO4 | perchloric acid | 11 | A" | 408 | 313 | -95 | 1.303 | |
HClO4 | perchloric acid | 12 | A" | 191 | 152 | -39 | 1.253 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 866 | -195 | 1.225 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 586 | -129 | 1.221 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 417 | -132 | 1.317 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 1077 | -238 | 1.221 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 462 | -127 | 1.276 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 298 | -107 | 1.359 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1101 | -690 | 1.627 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 674 | -158 | 1.234 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 284 | -60 | 1.212 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 146 | -48 | 1.330 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 376 | -79 | 1.209 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 161 | -37 | 1.231 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 430 | -100 | 1.233 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 285 | -93 | 1.325 | |
GeF4 | Germanium tetrafluoride | 4 | T2 | 274 | 225 | -49 | 1.218 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 416 | -116 | 1.278 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 176 | -52 | 1.297 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 272 | -81 | 1.297 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 309 | 102 | 0.670 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 171 | -71 | 1.413 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 269 | -81 | 1.302 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 739 | -157 | 1.212 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 675 | -148 | 1.220 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 464 | -98 | 1.211 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 446 | -105 | 1.235 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 316 | -74 | 1.233 | |
FNO3 | Fluorine nitrate | 6 | A' | 455 | 375 | -80 | 1.212 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 241 | -62 | 1.258 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 262 | -107 | 1.408 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 257 | -55 | 1.212 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 316 | -99 | 1.312 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 618 | -134 | 1.217 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 213 | -115 | 1.540 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 319 | -123 | 1.386 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 508 | -178 | 1.351 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 317 | -91 | 1.285 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 170 | -48 | 1.281 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 233 | -49 | 1.208 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 306 | -82 | 1.268 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 316 | -72 | 1.227 | |
BrOCl | Bromine hypochlorite | 1 | A' | 676 | 551 | -125 | 1.226 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 365 | -101 | 1.278 | |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 351 | -110 | 1.313 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 477 | -165 | 1.347 | |
PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 374 | -91 | 1.242 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 489 | -103 | 1.209 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 78 | -22 | 1.279 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 234 | -48 | 1.207 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 653 | -137 | 1.209 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 294 | -124 | 1.421 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 369 | -78 | 1.212 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 899 | -211 | 1.235 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 821 | -283 | 1.344 | |
S8 | Octasulfur | 3 | B1 | 411 | 260 | -151 | 1.578 | |
S8 | Octasulfur | 10 | E3 | 437 | 317 | -120 | 1.378 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 169 | -96 | 1.570 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 169 | -36 | 1.214 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 125 | 62 | 0.504 |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 429 | -106 | 1.246 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 396 | -157 | 1.397 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 398 | -127 | 1.318 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 278 | -109 | 1.393 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 205 | 96 | 0.531 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -41 | -237 | -4.844 | |
C3 | carbon trimer | 3 | Πu | 63 | 172 | 109 | 0.368 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1093 | 343 | 0.686 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 499 | -154 | 1.310 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 330 | -89 | 1.270 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 476 | -118 | 1.248 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 527 | 246 | 0.533 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 179 | -71 | 1.394 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 336 | -73 | 1.219 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1576 | -607 | 1.385 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2180 | 579 | 0.734 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 319 | -85 | 1.266 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 414 | -90 | 1.218 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 476 | -116 | 1.244 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 362 | -79 | 1.217 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 217 | -56 | 1.259 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 291 | -64 | 1.220 | |
HSSSH | trisulfane | 8 | B | 480 | 391 | -89 | 1.228 | |
HSSSH | trisulfane | 5 | A' | 240 | 184 | -56 | 1.306 | |
HSSSH | trisulfane | 8 | A" | 480 | 393 | -87 | 1.222 | |
GeF2 | Germanium difluoride | 2 | A1 | 263 | 218 | -45 | 1.209 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 779 | -176 | 1.226 | |
ClONO2 | Chlorine nitrate | 6 | A' | 434 | 358 | -76 | 1.213 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 206 | -68 | 1.330 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 635 | -174 | 1.274 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 652 | -175 | 1.268 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 539 | -246 | 1.458 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 211 | -348 | 2.655 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 409 | -253 | 1.617 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 354 | 118 | 0.667 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 263 | -64 | 1.245 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 614 | 374 | 0.391 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 778 | -258 | 1.331 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 455 | -145 | 1.319 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1061 | -348 | 1.328 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 376 | -82 | 1.219 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 442 | 134 | 0.698 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 270 | -222 | 1.825 | |
BrOBr | Bromine oxide | 3 | B2 | 629 | 500 | -129 | 1.258 | |
H2OH2O | water dimer | 8 | A' | 103 | 167 | 64 | 0.619 | |
H2OH2O | water dimer | 11 | A" | 108 | 179 | 71 | 0.604 | |
H2OH2O | water dimer | 12 | A" | 88 | 139 | 51 | 0.633 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 232 | -143 | 1.617 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 563 | -131 | 1.232 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 355 | -127 | 1.359 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 220 | -99 | 1.448 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 155 | -69 | 1.444 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 387 | -112 | 1.290 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 284 | -128 | 1.449 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 381 | -159 | 1.417 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 346 | -104 | 1.302 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 449 | -115 | 1.255 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 585 | 270 | 0.539 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 259 | -230 | 1.886 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2984 | 776 | 0.740 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2171 | 550 | 0.747 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 338 | -152 | 1.450 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -300 | 1.610 | |
ONNO | NO dimer | 2 | A1 | 239 | 366 | 127 | 0.654 | |
ONNO | NO dimer | 3 | A1 | 135 | 250 | 116 | 0.537 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 219 | 102 | 0.533 |
ONNO | NO dimer | 6 | B2 | 429 | 633 | 204 | 0.678 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 332 | -71 | 1.213 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 300 | -77 | 1.257 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 161 | 61 | 0.621 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 285 | -121 | 1.426 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 147 | -123 | 1.835 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1028 | -268 | 1.261 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 600 | -160 | 1.266 |