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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/cc-pVDZ
Calculated values were scaled by 1.0016.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 180 | 67 | 0.628 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 186 | -54 | 1.288 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 101 | -36 | 1.352 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 102 | -24 | 1.239 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 63 | -30 | 1.480 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 334 | 134 | 0.598 |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 551 | -121 | 1.219 | |
CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 572 | -123 | 1.216 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 275 | -58 | 1.209 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 580 | -123 | 1.213 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 243 | -51 | 1.209 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 255 | -71 | 1.280 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 315 | -81 | 1.256 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 189 | -73 | 1.387 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 642 | -129 | 1.202 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -598 | -682 | -0.141 |
CHONH2 | formamide | 12 | torsion | A" | 289 | -40 | -328 | -7.287 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 107 | -65 | 1.604 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 137 | -29 | 1.213 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 41 | -27 | 1.646 |
C3F8 | perfluoropropane | 13 | A2 | 276 | 210 | -66 | 1.314 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 111 | -25 | 1.231 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 12 | -98 | 9.448 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 52 | -14 | 1.265 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 98 | -24 | 1.241 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | torsion | Au | 118 | 97 | -21 | 1.211 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 73 | -18 | 1.242 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 414 | -1028 | 3.486 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 818 | -333 | 1.407 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2948 | 1487 | 0.496 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3019 | 2748 | 0.090 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 112 | -76 | 1.679 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 66 | 39 | 0.407 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 176 | 117 | 0.335 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 101 | -29 | 1.289 |
CHSNH2 | thioformamide | 12 | A" | 393 | 280 | -113 | 1.405 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 22 | -38 | 2.688 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 237 | -51 | 1.215 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 92 | -18 | 1.201 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 140 | -114 | 1.809 |
C2H2N2O | Furazan | 15 | B2 | 888 | 703 | -185 | 1.264 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 163 | -91 | 1.554 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 53 | -22 | 1.406 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 643 | 235 | 0.634 |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 500 | -114 | 1.227 | |
C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 913 | -198 | 1.216 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 98 | -142 | 2.445 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 996 | -395 | 1.397 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 305 | 102 | 0.666 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3456 | 856 | 0.752 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.281 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 797 | -187 | 1.235 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 671 | -144 | 1.215 | |
C2H3NO3 | Oxamic acid | 20 | A" | 315 | 258 | -57 | 1.219 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 72 | -90 | 2.258 | |
C3H6O | Oxetane | 12 | A2 | 986 | 815 | -171 | 1.209 | |
C3H6O | Oxetane | 18 | B1 | 90 | 51 | -39 | 1.760 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 976 | -252 | 1.258 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 100 | 39 | 0.613 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -290 | -514 | -0.774 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 649 | -2430 | 4.745 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 292 | 155 | 0.468 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.308 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 186 | -41 | 1.218 | |
CH3ONO | Methyl nitrite | 9 | A' | 627 | 500 | -127 | 1.255 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 126 | -60 | 1.471 |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 97 | -20 | 1.212 |
C6H6 | Benzvalene | 10 | A1 | 996 | 730 | -266 | 1.364 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 130 | -140 | 2.070 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -227 | -677 | -1.981 | |
C4H6O | Cyclobutanone | 12 | A2 | 1163 | 910 | -253 | 1.278 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 590 | -319 | 1.541 | |
C4H6O | Cyclobutanone | 20 | B1 | 63 | 20 | -43 | 3.077 | |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 227 | -51 | 1.224 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 246 | -104 | 1.423 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 208 | 64 | 0.692 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 351 | -105 | 1.298 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 563 | -184 | 1.326 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 533 | -117 | 1.220 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 134 | -36 | 1.272 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 462 | -144 | 1.311 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 110 | -64 | 1.586 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 434 | -91 | 1.209 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 451 | 217 | 0.519 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 875 | -261 | 1.298 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 161 | -103 | 1.642 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 106 | -252 | 3.383 |
HCCN | cyanomethylene | 5 | Π | 129 | -205 | -334 | -0.628 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 447 | -97 | 1.218 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 305 | -80 | 1.260 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 310 | -78 | 1.251 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 439 | -100 | 1.228 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 443 | -110 | 1.248 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 431 | -102 | 1.236 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 409 | -84 | 1.204 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 345 | -84 | 1.244 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 289 | 99 | 0.658 | |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 277 | -83 | 1.299 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -149 | -551 | -2.691 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 861 | -177 | 1.205 | |
HClO4 | perchloric acid | 5 | A' | 711 | 592 | -119 | 1.202 | |
HClO4 | perchloric acid | 6 | A' | 569 | 451 | -118 | 1.261 | |
HClO4 | perchloric acid | 7 | A' | 548 | 421 | -127 | 1.300 | |
HClO4 | perchloric acid | 8 | A' | 405 | 311 | -94 | 1.303 | |
HClO4 | perchloric acid | 10 | A" | 576 | 452 | -124 | 1.273 | |
HClO4 | perchloric acid | 11 | A" | 408 | 315 | -93 | 1.293 | |
HClO4 | perchloric acid | 12 | A" | 191 | 121 | -70 | 1.583 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 873 | -188 | 1.215 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 425 | -124 | 1.292 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 1083 | -232 | 1.214 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 459 | -130 | 1.284 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 301 | -104 | 1.346 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1097 | -694 | 1.633 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 135 | -39 | 1.288 |
H2SO4 | Sulfuric acid | 4 | A | 831 | 681 | -150 | 1.220 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 448 | -100 | 1.223 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 310 | -69 | 1.223 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 458 | -100 | 1.218 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 418 | -88 | 1.212 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 285 | -59 | 1.208 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 146 | -48 | 1.331 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 163 | -35 | 1.217 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 432 | -99 | 1.229 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 285 | -93 | 1.326 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 421 | -111 | 1.265 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 181 | -47 | 1.259 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 279 | -74 | 1.267 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 173 | -69 | 1.395 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 270 | -80 | 1.297 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 455 | -107 | 1.236 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 441 | -110 | 1.251 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 428 | -90 | 1.209 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 306 | -84 | 1.276 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 251 | -52 | 1.209 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 14 | -58 | 5.218 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 611 | -141 | 1.231 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 211 | -117 | 1.555 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 311 | -131 | 1.420 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 517 | -169 | 1.327 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 316 | -92 | 1.292 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 167 | -51 | 1.306 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 227 | -55 | 1.244 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 300 | -88 | 1.293 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 299 | -63 | 1.211 | |
BrOCl | Bromine hypochlorite | 1 | A' | 676 | 561 | -115 | 1.204 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 384 | -82 | 1.215 | |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 373 | -88 | 1.237 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 491 | -151 | 1.308 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 493 | -99 | 1.201 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 73 | -27 | 1.369 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 234 | -48 | 1.206 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 648 | -142 | 1.218 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 292 | -126 | 1.432 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 788 | -158 | 1.201 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 365 | -83 | 1.228 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 884 | -226 | 1.256 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 835 | -268 | 1.321 | |
S8 | Octasulfur | 3 | B1 | 411 | 264 | -147 | 1.557 | |
S8 | Octasulfur | 10 | E3 | 437 | 324 | -113 | 1.349 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 171 | -94 | 1.547 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 143 | 80 | 0.441 |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 443 | -92 | 1.207 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 409 | -145 | 1.353 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 407 | -118 | 1.290 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 285 | -102 | 1.358 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 181 | 72 | 0.601 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | 60 | -136 | 3.271 | |
C3 | carbon trimer | 3 | Πu | 63 | 161 | 98 | 0.394 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1161 | 411 | 0.646 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 506 | -147 | 1.290 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 339 | -80 | 1.235 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 488 | -107 | 1.219 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 538 | 257 | 0.523 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 300 | -61 | 1.205 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 197 | -53 | 1.267 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 334 | -75 | 1.223 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 400 | -82 | 1.206 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 330 | -74 | 1.223 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 417 | -87 | 1.210 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 483 | -110 | 1.227 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 367 | -74 | 1.202 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 222 | -51 | 1.229 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 291 | -64 | 1.221 | |
HSSSH | trisulfane | 8 | B | 480 | 399 | -81 | 1.203 | |
HSSSH | trisulfane | 5 | A' | 240 | 184 | -56 | 1.305 | |
HSSSH | trisulfane | 8 | A" | 480 | 400 | -80 | 1.200 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 210 | -63 | 1.301 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 644 | -165 | 1.257 | |
B4H10 | Tetraborane(10) | 7 | A1 | 1145 | 945 | -200 | 1.211 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 643 | -184 | 1.286 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 530 | -255 | 1.482 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 211 | -348 | 2.651 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 398 | -264 | 1.663 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 365 | -82 | 1.225 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 603 | 363 | 0.398 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 774 | -262 | 1.338 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 448 | -152 | 1.339 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1032 | -377 | 1.366 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 448 | 140 | 0.687 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 270 | -222 | 1.822 | |
BrOBr | Bromine oxide | 3 | B2 | 629 | 497 | -132 | 1.265 | |
H2OH2O | water dimer | 7 | A' | 143 | 215 | 72 | 0.664 | |
H2OH2O | water dimer | 11 | A" | 108 | 201 | 93 | 0.536 | |
H2OH2O | water dimer | 12 | A" | 88 | -127 | -215 | -0.690 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 208 | -168 | 1.808 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 357 | -125 | 1.349 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 228 | -91 | 1.400 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 158 | -66 | 1.420 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 397 | -102 | 1.255 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 290 | -122 | 1.419 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 383 | -157 | 1.409 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 367 | -83 | 1.225 | |
BrONO2 | Bromine nitrate | 5 | A' | 564 | 459 | -105 | 1.230 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | 348 | -84 | 1.242 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 384 | -105 | 1.274 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2979 | 771 | 0.741 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2191 | 570 | 0.740 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 330 | -160 | 1.483 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 492 | -300 | 1.609 | |
ONNO | NO dimer | 2 | A1 | 239 | 382 | 143 | 0.627 | |
ONNO | NO dimer | 3 | A1 | 135 | 283 | 148 | 0.476 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 242 | 125 | 0.484 |
ONNO | NO dimer | 6 | B2 | 429 | 650 | 221 | 0.660 | |
SOH+ | Sulfur Monoxide, protonated | 2 | A' | 1150 | 954 | -196 | 1.205 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 230 | -47 | 1.206 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 317 | -89 | 1.282 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 154 | -116 | 1.752 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1025 | -271 | 1.265 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 618 | -141 | 1.228 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 443 | -96 | 1.216 |