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
B2PLYP=FULL/3-21G
Calculated values were scaled by 0.952.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 363 | 163 | 0.552 |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 511 | -161 | 1.316 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 290 | -92 | 1.319 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 243 | -65 | 1.270 | |
CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 534 | -161 | 1.302 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 221 | -112 | 1.507 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 529 | -174 | 1.330 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 382 | -114 | 1.298 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 231 | -63 | 1.271 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 190 | -136 | 1.713 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 266 | -130 | 1.489 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 157 | -105 | 1.670 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 596 | -175 | 1.294 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 301 | -164 | 1.542 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -418 | -503 | -0.201 |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 517 | -170 | 1.328 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 449 | -255 | 1.570 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 113 | -172 | 2.530 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 557 | -181 | 1.326 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 458 | 169 | 0.630 |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 526 | -152 | 1.289 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 94 | -78 | 1.827 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 372 | -104 | 1.280 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.490 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 806 | -555 | 1.689 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2925 | 1464 | 0.500 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2988 | 2024 | 0.323 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 299 | -78 | 1.262 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 97 | -91 | 1.941 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 197 | 70 | 0.646 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 18 | -42 | 3.318 | |
C2H2N2O | Furazan | 15 | B2 | 888 | 690 | -198 | 1.287 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 700 | -225 | 1.321 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 221 | -261 | 2.180 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 977 | -414 | 1.424 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 734 | 231 | 0.686 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 923 | -305 | 1.330 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 133 | 72 | 0.459 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 472 | 248 | 0.475 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 714 | -2365 | 4.310 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 179 | -80 | 1.446 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 223 | -72 | 1.321 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 779 | -217 | 1.278 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -144 | -594 | -3.130 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 528 | 191 | 0.638 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -84 | -279 | -2.331 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 425 | 169 | 0.603 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 272 | -78 | 1.285 | |
CHFClI | fluorochloroiodomethane | 7 | A | 418 | 331 | -87 | 1.262 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 589 | -164 | 1.278 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 328 | -119 | 1.361 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 506 | -241 | 1.477 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 707 | -212 | 1.300 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 472 | -178 | 1.377 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 126 | -44 | 1.347 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 454 | -152 | 1.335 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 431 | -185 | 1.428 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 364 | -161 | 1.442 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 235 | -112 | 1.478 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 428 | 194 | 0.547 |
ClCO | carbonyl monochloride | 2 | A' | 570 | 159 | -411 | 3.581 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 62 | -272 | 5.375 | |
HCCN | cyanomethylene | 4 | Π | 383 | 556 | 173 | 0.688 | |
HCCN | cyanomethylene | 5 | Π | 129 | 238 | 109 | 0.542 | |
ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1416 | -383 | 1.271 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 487 | -128 | 1.264 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 165 | -304 | 2.845 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 601 | -177 | 1.295 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 529 | -160 | 1.303 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 388 | -145 | 1.374 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 327 | -166 | 1.510 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 236 | -82 | 1.350 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 285 | -144 | 1.506 | |
CHCl2 | dichloromethyl radical | 6 | A" | 902 | 713 | -189 | 1.265 | |
NF2 | Difluoroamino radical | 2 | A1 | 573 | 448 | -125 | 1.280 | |
CCl | carbon monochloride | 1 | Σ | 866 | 620 | -246 | 1.397 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -268 | -670 | -1.497 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 814 | -338 | 1.415 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 386 | -132 | 1.342 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 961 | -401 | 1.417 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 766 | -299 | 1.390 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 284 | -214 | 1.755 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1068 | -323 | 1.303 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 378 | -152 | 1.403 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 912 | -879 | 1.963 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 399 | -121 | 1.303 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 111 | -260 | 3.333 |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1161 | -396 | 1.341 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 902 | -971 | 2.076 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 436 | -118 | 1.270 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 473 | -377 | 1.798 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 380 | -112 | 1.296 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 408 | -124 | 1.305 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 126 | -102 | 1.816 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 280 | -73 | 1.261 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 318 | -87 | 1.272 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 194 | -70 | 1.361 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1359 | -485 | 1.357 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 41 | -31 | 1.743 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 570 | -182 | 1.318 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 399 | -130 | 1.326 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 186 | -142 | 1.767 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 230 | -98 | 1.426 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 268 | -174 | 1.650 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 202 | -55 | 1.273 | |
O3 | Ozone | 2 | A1 | 705 | 510 | -195 | 1.381 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 485 | -305 | 1.628 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 247 | -171 | 1.692 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 590 | -233 | 1.394 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 658 | -288 | 1.437 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 299 | -149 | 1.497 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 610 | -500 | 1.820 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 127 | -33 | 1.261 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1845 | -499 | 1.271 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 995 | -323 | 1.325 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1024 | -373 | 1.364 | |
NO2+ | Nitrogen dioxide cation | 2 | Σu | 2362 | 1856 | -506 | 1.272 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 500 | -139 | 1.277 | |
N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 966 | -295 | 1.305 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 159 | -106 | 1.667 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 176 | 67 | 0.618 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 440 | 160 | 0.637 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 68 | -43 | 1.634 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -139 | -336 | -1.410 | |
C3 | carbon trimer | 3 | Πu | 63 | 121 | 58 | 0.522 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 279 | 91 | 0.674 |
C4 | Carbon tetramer | 4 | Πg | 323 | 222 | -101 | 1.456 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 126 | -34 | 1.269 | |
P2 | Phosphorus diatomic | 1 | Σg | 775 | 593 | -182 | 1.307 | |
PI3 | Phosphorus triiodide | 2 | A1 | 111 | 86 | -25 | 1.284 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 60 | -19 | 1.315 | |
H2S2 | Disulfane | 3 | A | 515 | 401 | -114 | 1.284 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 304 | -113 | 1.373 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 116 | -40 | 1.347 | |
HSiBr | monobromosilylene | 3 | A' | 413 | 327 | -85 | 1.261 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 299 | -217 | 1.726 | |
XeF2 | Xenon difluoride | 2 | Σu | 560 | 429 | -131 | 1.305 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 157 | -56 | 1.360 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 346 | -209 | 1.603 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 206 | -85 | 1.415 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 347 | -177 | 1.511 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 159 | -59 | 1.369 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 126 | -90 | 1.718 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1529 | -654 | 1.428 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2116 | 515 | 0.757 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 441 | -161 | 1.366 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 271 | -133 | 1.490 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 337 | -167 | 1.496 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 395 | -197 | 1.498 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 283 | -158 | 1.560 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 153 | -120 | 1.786 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 279 | -76 | 1.271 | |
SO | Sulfur monoxide | 1 | Σ | 1138 | 899 | -239 | 1.267 | |
SO | Sulfur monoxide | 1 | Σ | 1054 | 825 | -229 | 1.278 | |
HSSSH | trisulfane | 5 | A' | 240 | 145 | -95 | 1.659 | |
HSSSH | trisulfane | 8 | A" | 480 | 380 | -100 | 1.264 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 408 | -115 | 1.282 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 413 | -118 | 1.286 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 425 | -530 | 2.246 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1163 | -338 | 1.291 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 3214 | 1994 | 0.380 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 113 | -40 | 1.360 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2337 | -612 | 1.262 | |
SiBr | Silicon monobromide | 1 | Σ | 421 | 334 | -87 | 1.262 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 402 | -131 | 1.326 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 439 | -138 | 1.315 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 183 | -231 | 2.260 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 109 | -93 | 1.852 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 551 | -234 | 1.425 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 241 | -318 | 2.321 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 410 | -252 | 1.616 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 365 | 129 | 0.646 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 376 | -196 | 1.520 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 249 | 117 | 0.530 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 613 | 373 | 0.391 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 777 | -259 | 1.333 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 441 | -159 | 1.360 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1082 | -327 | 1.303 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 340 | -118 | 1.348 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 827 | -340 | 1.411 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 449 | -230 | 1.513 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 255 | -125 | 1.491 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 222 | -270 | 2.212 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 500 | -155 | 1.309 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 79 | -26 | 1.336 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 486 | -234 | 1.483 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 610 | -303 | 1.496 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 460 | -172 | 1.373 | |
S2N2 | Disulfur dinitride | 3 | B1u | 656 | 505 | -151 | 1.299 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 603 | -186 | 1.309 | |
S2N2 | Disulfur dinitride | 5 | B3g | 898 | 678 | -220 | 1.324 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 297 | -176 | 1.593 | |
H2OH2O | water dimer | 6 | A' | 311 | 522 | 211 | 0.596 | |
H2OH2O | water dimer | 7 | A' | 143 | 279 | 136 | 0.513 | |
H2OH2O | water dimer | 8 | A' | 103 | 205 | 102 | 0.502 | |
H2OH2O | water dimer | 10 | A" | 523 | 836 | 313 | 0.625 | |
H2OH2O | water dimer | 11 | A" | 108 | 218 | 110 | 0.495 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 922 | -300 | 1.326 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 412 | -282 | 1.686 | |
ClOF3 | Chlorine trifluoride oxide | 3 | A' | 489 | 350 | -139 | 1.399 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 262 | -220 | 1.842 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 169 | -150 | 1.886 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 52 | -172 | 4.332 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 295 | -204 | 1.692 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 160 | -252 | 2.571 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 328 | -212 | 1.644 | |
C5H6 | Propellane | 9 | A2" | 615 | 479 | -136 | 1.283 | |
BrONO2 | Bromine nitrate | 2 | A' | 1288 | 1008 | -280 | 1.278 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 374 | -115 | 1.307 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2961 | 753 | 0.746 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2092 | 471 | 0.775 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 318 | -172 | 1.540 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 456 | -336 | 1.738 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1355 | -513 | 1.378 | |
ONNO | NO dimer | 2 | A1 | 239 | 426 | 187 | 0.562 | |
ONNO | NO dimer | 3 | A1 | 135 | 300 | 166 | 0.448 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 232 | 115 | 0.503 |
ONNO | NO dimer | 5 | B2 | 1789 | 1243 | -546 | 1.439 | |
ONNO | NO dimer | 6 | B2 | 429 | 637 | 208 | 0.674 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1344 | -441 | 1.328 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 467 | 251 | 0.463 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 224 | -246 | 2.100 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 527 | -172 | 1.326 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 306 | -97 | 1.319 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 176 | 76 | 0.567 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 402 | -150 | 1.373 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 182 | -95 | 1.522 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1287 | -428 | 1.333 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 203 | -67 | 1.333 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1015 | -472 | 1.465 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 848 | -354 | 1.417 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 517 | -493 | 1.954 |