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
PBEPBE/3-21G*
Calculated values were scaled by 0.9535.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 172 | -68 | 1.398 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 108 | -29 | 1.269 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 93 | -33 | 1.353 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 383 | 125 | 0.675 | |
CH3COOH | Acetic acid | 11 | A' | 657 | 517 | -140 | 1.271 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 70 | -23 | 1.337 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 377 | 177 | 0.530 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 248 | -78 | 1.312 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -625 | -709 | -0.135 |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1394 | 634 | 0.545 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 461 | -243 | 1.527 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 106 | -179 | 2.697 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 678 | -218 | 1.322 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 539 | -199 | 1.368 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 456 | 168 | 0.633 |
HNCO | Isocyanic acid | 4 | A' | 777 | 572 | -204 | 1.357 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 118 | -54 | 1.461 | |
CHFCl2 | fluorodichloromethane | 8 | A" | 807 | 628 | -179 | 1.285 | |
CCl2O | Phosgene | 5 | B2 | 849 | 670 | -179 | 1.267 | |
CFCl3 | Trichloromonofluoromethane | 4 | E | 847 | 669 | -178 | 1.265 | |
CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 713 | -189 | 1.265 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 191 | -85 | 1.442 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 501 | -131 | 1.261 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 95 | -27 | 1.283 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 402 | -1040 | 3.587 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 790 | -361 | 1.457 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2839 | 1378 | 0.515 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2910 | 1946 | 0.331 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 287 | -90 | 1.315 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 99 | -89 | 1.893 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 58 | 31 | 0.465 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 179 | 120 | 0.330 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 186 | 59 | 0.682 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 30 | -100 | 4.321 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 223 | -66 | 1.295 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 20 | -40 | 2.936 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 103 | -32 | 1.315 |
C4H9N | Pyrrolidine | 36 | A" | 65 | 39 | -26 | 1.655 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 214 | -74 | 1.348 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 121 | -133 | 2.105 |
C2H2N2O | Furazan | 15 | B2 | 888 | 636 | -252 | 1.396 | |
CH2N4 | 1H-Tetrazole | 10 | A' | 969 | 765 | -204 | 1.266 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 697 | -228 | 1.326 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 146 | -47 | 1.325 | |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 325 | -96 | 1.296 | |
C2H2N4 | sym-tetrazine | 5 | Au | 335 | 241 | -94 | 1.390 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 666 | -217 | 1.325 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 41 | -213 | 6.139 | |
N2H4 | Hydrazine | 6 | A | 780 | 569 | -211 | 1.371 | |
CBrCl2F | bromodichlorofluoromethane | 7 | A" | 838 | 655 | -183 | 1.280 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 17 | A | 247 | 193 | -54 | 1.278 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -44 | -92 | -1.103 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | -27 | -267 | -9.030 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 963 | -428 | 1.444 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 752 | 249 | 0.669 | |
F2CCCF2 | tetrafluoroallene | 4 | B1 | 165 | 130 | -35 | 1.267 | |
Cl2CS | Thiophosgene | 5 | B2 | 816 | 647 | -169 | 1.262 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 319 | 116 | 0.636 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3185 | 585 | 0.816 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 240 | -88 | 1.364 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 642 | -173 | 1.269 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 113 | -49 | 1.437 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 802 | -216 | 1.270 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 911 | -317 | 1.348 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 146 | 85 | 0.417 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 489 | 265 | 0.458 |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -117 | -251 | -1.148 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 651 | -2428 | 4.733 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 76 | -26 | 1.337 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 76 | -26 | 1.337 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 193 | -66 | 1.343 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 207 | -88 | 1.422 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 180 | -47 | 1.264 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 126 | -60 | 1.476 |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.344 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 205 | -245 | 2.190 | |
CH3NO | nitrosomethane | 7 | A' | 842 | 663 | -179 | 1.270 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 902 | 398 | 0.559 | |
C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 682 | 210 | 0.692 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 376 | 119 | 0.683 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 122 | -178 | 2.449 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 256 | -94 | 1.366 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.676 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 327 | -129 | 1.394 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 556 | -202 | 1.362 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 346 | -101 | 1.293 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 499 | -248 | 1.498 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 476 | -174 | 1.367 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 269 | -102 | 1.379 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 130 | -40 | 1.305 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 461 | -145 | 1.314 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 412 | 178 | 0.568 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 842 | -294 | 1.349 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 149 | -115 | 1.769 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 99 | -259 | 3.620 |
HCCN | cyanomethylene | 4 | Π | 383 | 577 | 194 | 0.663 | |
HCCN | cyanomethylene | 5 | Π | 129 | 343 | 214 | 0.376 | |
ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1425 | -375 | 1.263 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 481 | -134 | 1.279 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 460 | -229 | 1.496 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 350 | -143 | 1.409 | |
OH | Hydroxyl radical | 1 | Σ | 3570 | 3004 | -566 | 1.188 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 257 | -145 | 1.565 | |
HClO4 | perchloric acid | 8 | A' | 405 | 321 | -84 | 1.263 | |
HClO4 | perchloric acid | 12 | A" | 191 | 81 | -110 | 2.351 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 316 | -89 | 1.282 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1092 | -699 | 1.640 | |
HF | Hydrogen fluoride | 1 | Σ | 3961 | 3356 | -605 | 1.180 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 726 | -224 | 1.309 |
H2SO4 | Sulfuric acid | 8 | A | 224 | 133 | -91 | 1.683 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 211 | -77 | 1.365 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 211 | -77 | 1.365 |
HNO3 | Nitric acid | 7 | A' | 579 | 442 | -137 | 1.309 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 152 | -42 | 1.275 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 357 | -98 | 1.274 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 65 | -306 | 5.726 |
CuCl | Copper monochloride | 1 | Σ | 414 | 319 | -96 | 1.301 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1299 | -574 | 1.441 | |
F2O | Difluorine monoxide | 2 | A1 | 461 | 351 | -110 | 1.313 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 292 | -86 | 1.295 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 901 | -309 | 1.344 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 152 | -40 | 1.262 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 477 | -170 | 1.356 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 348 | -144 | 1.415 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 177 | -51 | 1.286 | |
AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 92 | -31 | 1.334 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 340 | 133 | 0.609 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 248 | -95 | 1.384 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 185 | -57 | 1.310 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 272 | -78 | 1.287 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 200 | -66 | 1.332 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1399 | -445 | 1.318 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 218 | -85 | 1.388 | |
FNO3 | Fluorine nitrate | 8 | A" | 709 | 557 | -152 | 1.274 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 289 | -80 | 1.275 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 321 | -94 | 1.294 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 132 | 60 | 0.545 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 595 | -157 | 1.263 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 197 | -131 | 1.663 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 283 | -159 | 1.561 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 525 | -161 | 1.308 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 323 | -85 | 1.263 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 300 | -88 | 1.292 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 354 | -112 | 1.316 | |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 339 | -122 | 1.361 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 473 | -169 | 1.357 | |
O3 | Ozone | 2 | A1 | 705 | 518 | -187 | 1.360 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 611 | -179 | 1.293 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 309 | -109 | 1.352 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 742 | -204 | 1.275 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1477 | -399 | 1.270 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1028 | -290 | 1.283 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1236 | -382 | 1.309 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 802 | -302 | 1.377 | |
NHF2 | difluoramine | 4 | A' | 500 | 372 | -128 | 1.346 | |
S8 | Octasulfur | 3 | B1 | 411 | 272 | -139 | 1.509 | |
S8 | Octasulfur | 10 | E3 | 437 | 325 | -112 | 1.347 | |
N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 1000 | -261 | 1.261 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 148 | -117 | 1.790 | |
N2O3 | Dinitrogen trioxide | 1 | A' | 1832 | 1433 | -399 | 1.279 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 142 | 79 | 0.443 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 431 | -123 | 1.285 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 417 | -108 | 1.260 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 280 | -107 | 1.381 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 179 | 70 | 0.607 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 50 | -61 | 2.212 | |
C3 | carbon trimer | 3 | Πu | 63 | 40 | -24 | 1.593 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -197 | -520 | -1.637 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 83 | -77 | 1.930 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 545 | 264 | 0.515 | |
BrNO | Nitrosyl bromide | 1 | A' | 1799 | 1383 | -417 | 1.301 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 199 | -51 | 1.259 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 552 | -196 | 1.356 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 153 | -63 | 1.414 | |
NH2- | amino anion | 1 | A1 | 3122 | 2451 | -671 | 1.274 | |
NH2- | amino anion | 3 | B2 | 3190 | 2493 | -698 | 1.280 | |
N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1097 | -426 | 1.388 | |
N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 330 | -93 | 1.282 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1532 | -651 | 1.425 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2120 | 519 | 0.755 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 667 | -195 | 1.292 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 215 | -58 | 1.271 | |
HSSSH | trisulfane | 5 | A' | 240 | 189 | -51 | 1.273 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 408 | -546 | 2.339 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1674 | -1275 | 1.762 | |
C2H4O4 | Formic acid dimer | 6 | Ag | 1214 | 826 | -388 | 1.470 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 1864 | -1075 | 1.577 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 485 | 217 | 0.552 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 197 | -77 | 1.390 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 558 | -153 | 1.274 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1188 | -393 | 1.331 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 651 | -176 | 1.270 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 569 | -216 | 1.380 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 231 | -328 | 2.420 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 379 | -283 | 1.747 | |
B4H10 | Tetraborane(10) | 33 | B2 | 1064 | 834 | -230 | 1.275 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 358 | 122 | 0.659 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 273 | 141 | 0.483 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 586 | 346 | 0.409 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 749 | -287 | 1.383 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 448 | -152 | 1.340 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1018 | -391 | 1.384 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 360 | -99 | 1.274 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 268 | -224 | 1.835 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 587 | -203 | 1.346 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 263 | 105 | 0.599 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 181 | -195 | 2.078 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 130 | 83 | 0.367 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 367 | -115 | 1.314 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 219 | -100 | 1.458 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 161 | -63 | 1.388 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 387 | -112 | 1.289 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 290 | -122 | 1.423 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 354 | -186 | 1.526 | |
C5H6 | Propellane | 9 | A2" | 615 | 488 | -127 | 1.259 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 559 | -169 | 1.302 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 626 | 311 | 0.503 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2860 | 652 | 0.772 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2066 | 445 | 0.785 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 300 | -190 | 1.632 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 442 | -350 | 1.792 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1450 | -419 | 1.289 | |
ONNO | NO dimer | 2 | A1 | 239 | 442 | 203 | 0.541 | |
ONNO | NO dimer | 3 | A1 | 135 | 285 | 150 | 0.472 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 219 | 102 | 0.533 |
ONNO | NO dimer | 5 | B2 | 1789 | 1330 | -459 | 1.345 | |
ONNO | NO dimer | 6 | B2 | 429 | 632 | 203 | 0.679 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1367 | -418 | 1.306 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 487 | 271 | 0.444 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 243 | -227 | 1.935 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 296 | -81 | 1.272 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 143 | 43 | 0.700 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 219 | -58 | 1.267 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1336 | -379 | 1.284 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 182 | -88 | 1.485 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1101 | -386 | 1.351 | |
BrONO | Bromine nitrite | 1 | A' | 1723 | 1363 | -361 | 1.265 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 984 | -312 | 1.317 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 105 | -35 | 1.332 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1335 | -362 | 1.271 |