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
PBE1PBE/STO-3G
Calculated values were scaled by 0.8821.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 362 | 162 | 0.552 |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 244 | -89 | 1.363 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 745 | -268 | 1.361 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 266 | -230 | 1.862 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 204 | -90 | 1.438 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 184 | -142 | 1.775 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 254 | -142 | 1.560 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 98 | -164 | 2.674 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 532 | -239 | 1.448 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 255 | -210 | 1.821 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 491 | -213 | 1.435 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 120 | -165 | 2.367 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -323 | -612 | -0.894 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 91 | -81 | 1.887 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 197 | -79 | 1.401 | |
CF2CCl2 | difluorodichloroethylene | 12 | B2 | 192 | 135 | -57 | 1.417 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | torsion | Au | 118 | 84 | -34 | 1.407 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 65 | -26 | 1.393 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 392 | -1050 | 3.680 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 827 | -324 | 1.391 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2995 | 1534 | 0.488 | |
CH3CH2CH2CH3 | Butane | 34 | Bu | 1009 | 3119 | 2110 | 0.323 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 88 | -35 | 1.392 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 85 | -40 | 1.466 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 78 | -110 | 2.402 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -273 | -666 | -1.439 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 193 | -96 | 1.499 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 16 | -44 | 3.735 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 86 | -49 | 1.576 |
CO2 | Carbon dioxide | 3 | Πu | 667 | 446 | -221 | 1.496 | |
C2H2O4 | Oxalic Acid | 7 | Ag | 405 | 202 | -203 | 2.006 | |
C2H2O4 | Oxalic Acid | 8 | Au | 664 | 1039 | 375 | 0.639 | |
C2H2O4 | Oxalic Acid | 13 | Bu | 3472 | 2588 | -884 | 1.341 | |
KCN | Potassium cyanide | 3 | A' | 139 | 236 | 97 | 0.589 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 90 | -109 | 2.201 |
CF2O | Carbonic difluoride | 4 | B1 | 774 | 567 | -207 | 1.366 | |
CF3CHF2 | pentafluoroethane | 11 | A' | 250 | 173 | -77 | 1.447 | |
CF3CHF2 | pentafluoroethane | 17 | A" | 208 | 138 | -70 | 1.504 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 18 | -57 | 4.119 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 9 | Au | 210 | 138 | -72 | 1.518 | |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 10 | Au | 82 | 21 | -61 | 3.932 | |
CH3CHFCH3 | 2-Fluoropropane | 15 | A' | 262 | 188 | -74 | 1.391 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 158 | -85 | 1.539 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 18 | A | 117 | 47 | -70 | 2.499 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1012 | -379 | 1.375 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | A | 141 | 102 | -39 | 1.382 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 117 | 56 | 0.523 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -305 | -529 | -0.735 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 174 | -74 | 1.428 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 654 | -2425 | 4.707 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 168 | -91 | 1.542 | |
C2H4F2 | 1,2-difluoroethane | 10 | torsion | Au | 117 | 68 | -49 | 1.732 |
C2H4F2 | 1,2-difluoroethane | 10 | A | 147 | 95 | -52 | 1.544 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 86 | -52 | 1.613 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | A | 128 | 86 | -42 | 1.493 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 31 | -30 | 1.984 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -334 | -784 | -1.346 | |
GaAs | Gallium arsenide | 1 | Σ | 209 | 358 | 149 | 0.583 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 502 | -221 | 1.440 | |
GeO2 | Germanium dioxide | 2 | Σu | 1062 | 779 | -283 | 1.363 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 106 | -89 | 1.843 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 657 | 401 | 0.390 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 249 | -101 | 1.405 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 330 | -126 | 1.382 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 122 | -49 | 1.403 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 89 | -42 | 1.478 |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 390 | -260 | 1.667 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 550 | 178 | 0.676 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | -204 | -811 | -2.972 |
CF3+ | Trifluoromethyl cation | 2 | A2" | 809 | 555 | -254 | 1.458 | |
CNN | Diazocarbene | 3 | Π | 396 | 263 | -133 | 1.507 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 354 | -262 | 1.740 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 292 | -233 | 1.795 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 205 | -142 | 1.696 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 480 | 246 | 0.487 |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 265 | -268 | 2.008 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 241 | -252 | 2.045 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 193 | -125 | 1.651 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 247 | -182 | 1.737 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -416 | -818 | -0.967 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 371 | -147 | 1.397 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 964 | -398 | 1.413 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 716 | -349 | 1.487 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 159 | -339 | 3.129 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 924 | -467 | 1.505 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 254 | -276 | 2.089 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 914 | -393 | 1.430 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 608 | -572 | 1.941 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 535 | -503 | 1.939 | |
HClO4 | perchloric acid | 5 | A' | 711 | 409 | -302 | 1.739 | |
HClO4 | perchloric acid | 6 | A' | 569 | 178 | -391 | 3.191 | |
HClO4 | perchloric acid | 7 | A' | 548 | 171 | -377 | 3.203 | |
HClO4 | perchloric acid | 8 | A' | 405 | 138 | -267 | 2.945 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 609 | -633 | 2.039 | |
HClO4 | perchloric acid | 10 | A" | 576 | 181 | -395 | 3.181 | |
HClO4 | perchloric acid | 11 | A" | 408 | 139 | -269 | 2.928 | |
HClO4 | perchloric acid | 12 | A" | 191 | -92 | -283 | -2.087 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 573 | -1217 | 3.124 | |
NaH | sodium hydride | 1 | Σ | 1133 | 1803 | 670 | 0.628 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 380 | -195 | 1.514 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 344 | -189 | 1.549 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 81 | -93 | 2.135 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 332 | -188 | 1.567 | |
NH3+ | ammonia cation | 2 | A2" | 903 | 638 | -265 | 1.416 | |
NaF | sodium fluoride | 1 | Σ | 529 | 766 | 237 | 0.690 | |
MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2100 | 529 | 0.748 | |
HNO3 | Nitric acid | 7 | A' | 579 | 388 | -191 | 1.491 | |
HNO3 | Nitric acid | 8 | A" | 762 | 508 | -254 | 1.500 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 151 | -220 | 2.465 |
HN3 | hydrogen azide | 5 | A' | 534 | 379 | -156 | 1.411 | |
HN3 | hydrogen azide | 6 | A" | 607 | 428 | -179 | 1.418 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 969 | -366 | 1.377 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 346 | -184 | 1.533 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 239 | -139 | 1.579 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 265 | -128 | 1.482 | |
GaF3 | Gallium trifluoride | 2 | A2" | 202 | 126 | -76 | 1.603 | |
GaF3 | Gallium trifluoride | 3 | E' | 745 | 374 | -371 | 1.991 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | -288 | -480 | -0.666 | |
GeF4 | Germanium tetrafluoride | 3 | T2 | 807 | 569 | -238 | 1.419 | |
GeF4 | Germanium tetrafluoride | 4 | T2 | 274 | 193 | -81 | 1.417 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 356 | -176 | 1.496 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 91 | -137 | 2.494 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 343 | -132 | 1.385 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 497 | -213 | 1.428 | |
IF5 | pentafluoroiodine | 2 | A1 | 616 | 443 | -173 | 1.391 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 169 | -107 | 1.631 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 120 | -69 | 1.580 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 278 | -159 | 1.570 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 251 | -154 | 1.612 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 173 | -91 | 1.524 | |
AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 210 | -87 | 1.415 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 49 | -23 | 1.461 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 188 | -140 | 1.742 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 309 | -133 | 1.431 | |
NH2OH | hydroxylamine | 9 | torsion | A" | 386 | 204 | -182 | 1.889 |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2181 | -730 | 1.335 | |
N2O | Nitrous oxide | 3 | Π | 589 | 397 | -192 | 1.483 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 525 | -265 | 1.505 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 167 | -251 | 2.502 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 506 | -317 | 1.627 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 670 | -275 | 1.410 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 225 | -223 | 1.990 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 643 | -467 | 1.726 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 373 | -266 | 1.714 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 672 | -432 | 1.643 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 332 | -222 | 1.670 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 321 | -203 | 1.633 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 184 | -203 | 2.107 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 171 | 62 | 0.637 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 411 | 131 | 0.681 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 1148 | 393 | 0.658 | |
NaO2 | Sodium superoxide | 2 | A1 | 391 | 625 | 235 | 0.625 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 500 | 167 | 0.665 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 176 | 64 | 0.634 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -214 | -410 | -0.917 | |
C3 | carbon trimer | 3 | Πu | 63 | 151 | 88 | 0.420 | |
Ga2H6 | digallane | 13 | B2u | 760 | 484 | -276 | 1.569 | |
Ga2H6 | digallane | 17 | B3u | 1273 | 816 | -457 | 1.561 | |
Ga2H6 | digallane | 18 | B3u | 671 | -704 | -1375 | -0.953 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 191 | -132 | 1.695 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 116 | -44 | 1.381 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 589 | 308 | 0.477 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 405 | 126 | 0.689 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 548 | 194 | 0.645 | |
GaCl3 | Gallium trichloride | 3 | E' | 464 | 325 | -139 | 1.429 | |
GaCl3 | Gallium trichloride | 4 | E' | 131 | -37 | -168 | -3.560 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 260 | -101 | 1.390 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 87 | -69 | 1.790 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 281 | -128 | 1.454 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 320 | -196 | 1.612 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 123 | -90 | 1.734 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 308 | -246 | 1.799 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 143 | -148 | 2.035 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 273 | -251 | 1.919 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 80 | -138 | 2.714 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 101 | -115 | 2.134 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | -50 | -211 | -3.199 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 150 | -85 | 1.567 | |
TiH | Titanium monohydride | 1 | Σ | 1385 | 1797 | 412 | 0.771 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2429 | 828 | 0.659 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 397 | -206 | 1.519 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 287 | -116 | 1.405 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 294 | -210 | 1.716 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 339 | -253 | 1.747 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 260 | -181 | 1.698 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 160 | -113 | 1.710 | |
H3PO | Phosphine oxide | 6 | E | 853 | 595 | -258 | 1.433 | |
GaF | Gallium monofluoride | 1 | Σ | 616 | 1033 | 417 | 0.596 | |
MgH | magnesium monohydride | 1 | Σ | 1432 | 1837 | 405 | 0.780 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1994 | -955 | 1.479 | |
C2H4O4 | Formic acid dimer | 9 | Ag | 137 | 222 | 85 | 0.618 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 587 | 319 | 0.457 | |
NH4 | Ammonium radical | 2 | E | 1581 | 887 | -694 | 1.783 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 541 | -244 | 1.452 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 208 | -351 | 2.683 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 382 | -280 | 1.732 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 361 | 125 | 0.653 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 612 | 372 | 0.392 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 420 | -180 | 1.430 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 572 | 193 | 0.662 | |
AlP | Aluminum monophosphide | 1 | Σ | 470 | 712 | 242 | 0.660 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 210 | -102 | 1.487 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 589 | -259 | 1.440 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 469 | 161 | 0.657 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 281 | -211 | 1.752 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 299 | -175 | 1.584 | |
H2OH2O | water dimer | 6 | A' | 311 | 564 | 253 | 0.552 | |
H2OH2O | water dimer | 7 | A' | 143 | 353 | 210 | 0.405 | |
H2OH2O | water dimer | 8 | A' | 103 | 299 | 196 | 0.345 | |
H2OH2O | water dimer | 10 | A" | 523 | 843 | 320 | 0.620 | |
H2OH2O | water dimer | 11 | A" | 108 | 343 | 235 | 0.315 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 431 | 273 | 0.366 | |
F3- | trifluoride anion | 2 | Σu | 550 | 815 | 265 | 0.675 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 150 | -226 | 2.506 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 274 | 226 | 0.175 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 665 | -557 | 1.838 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 490 | -204 | 1.418 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 239 | -243 | 2.014 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 207 | -112 | 1.538 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 77 | -147 | 2.894 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 258 | -241 | 1.935 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 246 | -166 | 1.674 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 347 | -193 | 1.555 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 483 | -245 | 1.508 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 343 | -146 | 1.426 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2969 | 761 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2075 | 454 | 0.781 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 278 | -212 | 1.762 | |
H2COO | Dioxymethyl radical | 8 | A" | 848 | 602 | -246 | 1.408 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 430 | -362 | 1.841 | |
ONNO | NO dimer | 2 | A1 | 239 | 538 | 299 | 0.445 | |
ONNO | NO dimer | 3 | A1 | 135 | 276 | 141 | 0.487 | |
ONNO | NO dimer | 6 | B2 | 429 | 676 | 247 | 0.635 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 532 | 316 | 0.406 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 293 | -177 | 1.602 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 307 | -138 | 1.451 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 615 | 209 | 0.660 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 347 | 135 | 0.610 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 585 | 205 | 0.650 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 848 | -354 | 1.417 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 680 | -330 | 1.485 |