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
CISD/3-21G
Calculated values were scaled by 0.9413.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 353 | 153 | 0.567 |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 207 | -119 | 1.576 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 278 | -118 | 1.424 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 168 | -94 | 1.556 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 317 | -148 | 1.468 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -248 | -332 | -0.339 |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 504 | -183 | 1.364 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 450 | -254 | 1.566 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 114 | -171 | 2.507 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 572 | -166 | 1.290 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 428 | 139 | 0.674 |
HNCO | Isocyanic acid | 4 | A' | 777 | 573 | -203 | 1.355 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 520 | -158 | 1.304 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 103 | -69 | 1.677 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 415 | -1027 | 3.476 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 805 | -556 | 1.690 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2982 | 2018 | 0.323 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 183 | -2777 | 16.165 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 228 | -2732 | 12.991 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 604 | -842 | 2.394 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 665 | -779 | 2.172 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 5 | A' | 1284 | 1001 | -283 | 1.283 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1482 | 756 | 0.490 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1486 | 856 | 0.424 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 3007 | 2756 | 0.083 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 3014 | 2812 | 0.067 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 103 | -2907 | 29.101 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 749 | -2261 | 4.017 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 928 | -331 | 1.357 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 3065 | 2302 | 0.249 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 3087 | 2964 | 0.040 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 92 | -96 | 2.036 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 75 | 48 | 0.361 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 149 | 90 | 0.396 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 191 | 64 | 0.666 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 7 | -53 | 8.617 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 551 | -332 | 1.601 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 73 | 25 | 0.660 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 100 | -140 | 2.395 |
C4H2 | Diacetylene | 7 | Πg | 482 | -536 | -1018 | -0.899 | |
C4H2 | Diacetylene | 9 | Πu | 231 | 160 | -71 | 1.447 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 978 | -413 | 1.422 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3451 | 851 | 0.753 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 105 | -57 | 1.537 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 952 | -276 | 1.290 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 87 | 26 | 0.697 | |
HCNO | fulminic acid | 3 | Σ | 1254 | 939 | -315 | 1.335 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 488 | 263 | 0.460 |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -84 | -218 | -1.603 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 728 | -2351 | 4.229 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 300 | 163 | 0.457 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 179 | -80 | 1.447 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 73 | -44 | 1.594 |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -69 | -519 | -6.552 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 560 | 223 | 0.602 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 535 | -188 | 1.351 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -92 | -287 | -2.132 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 444 | 187 | 0.578 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 225 | 81 | 0.641 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.314 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 112 | -59 | 1.524 | |
CCl2 | dichloromethylene | 1 | A1 | 730 | 569 | -161 | 1.282 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 550 | -208 | 1.377 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 586 | -167 | 1.284 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 334 | -113 | 1.337 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 509 | -238 | 1.467 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 474 | -176 | 1.370 | |
HCCl | Chloromethylene | 3 | A' | 812 | 575 | -237 | 1.412 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 608 | 237 | 0.611 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 481 | -134 | 1.279 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 406 | -119 | 1.292 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 269 | -78 | 1.291 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 404 | 170 | 0.579 |
HCCN | cyanomethylene | 5 | Π | 129 | -187 | -316 | -0.689 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 419 | -125 | 1.299 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 292 | -93 | 1.320 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 287 | -101 | 1.352 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 375 | -164 | 1.438 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1153 | -349 | 1.303 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 411 | -142 | 1.347 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 405 | -128 | 1.315 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 350 | -143 | 1.410 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 310 | -119 | 1.384 | |
CCl+ | carbon monochloride cation | 1 | Σ | 1165 | 836 | -329 | 1.394 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 558 | -162 | 1.290 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -305 | -707 | -1.318 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 278 | -545 | 2.965 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 305 | -193 | 1.635 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 401 | -129 | 1.320 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 711 | -469 | 1.660 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 620 | -418 | 1.675 | |
HClO4 | perchloric acid | 5 | A' | 711 | 515 | -196 | 1.379 | |
HClO4 | perchloric acid | 6 | A' | 569 | 324 | -245 | 1.755 | |
HClO4 | perchloric acid | 7 | A' | 548 | 304 | -244 | 1.802 | |
HClO4 | perchloric acid | 8 | A' | 405 | 234 | -171 | 1.734 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 723 | -519 | 1.717 | |
HClO4 | perchloric acid | 10 | A" | 576 | 341 | -235 | 1.687 | |
HClO4 | perchloric acid | 11 | A" | 408 | 255 | -153 | 1.598 | |
HClO4 | perchloric acid | 12 | A" | 191 | -245 | -436 | -0.779 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 2990 | 1199 | 0.599 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 368 | -124 | 1.337 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 245 | -99 | 1.403 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 118 | -76 | 1.647 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 199 | -85 | 1.429 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 111 | -260 | 3.328 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1344 | -529 | 1.393 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 403 | -151 | 1.374 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2678 | 828 | 0.691 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 486 | -364 | 1.749 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 128 | -37 | 1.285 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 296 | -82 | 1.276 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 135 | -67 | 1.497 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 977 | 363 | 0.629 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 544 | -488 | 1.897 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 946 | 299 | 0.684 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 408 | -499 | 2.224 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 946 | 454 | 0.520 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 134 | -94 | 1.697 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 158 | -49 | 1.312 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 259 | -83 | 1.322 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1443 | -401 | 1.278 | |
IBr | Iodine monobromide | 1 | Σ | 267 | 208 | -59 | 1.282 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 43 | -29 | 1.681 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 121 | -41 | 1.335 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 89 | -27 | 1.310 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 249 | -79 | 1.317 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 339 | -103 | 1.306 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 628 | -202 | 1.322 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 294 | -87 | 1.296 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 984 | -301 | 1.306 | |
O3 | Ozone | 3 | B2 | 1042 | 1495 | 453 | 0.697 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 434 | -356 | 1.821 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 219 | -199 | 1.913 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 579 | -244 | 1.421 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 632 | -314 | 1.497 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 293 | -155 | 1.530 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 722 | -388 | 1.537 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 485 | -154 | 1.317 | |
S8 | Octasulfur | 2 | A1 | 218 | 157 | -61 | 1.391 | |
S8 | Octasulfur | 4 | B2 | 243 | 185 | -58 | 1.314 | |
S8 | Octasulfur | 6 | E1 | 191 | 140 | -51 | 1.360 | |
S8 | Octasulfur | 8 | E2 | 152 | 118 | -34 | 1.287 | |
S8 | Octasulfur | 9 | E2 | 56 | 42 | -14 | 1.328 | |
S8 | Octasulfur | 11 | E3 | 248 | 177 | -71 | 1.404 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 363 | 122 | 0.664 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 151 | 88 | 0.417 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 396 | -129 | 1.326 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 138 | -70 | 1.505 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 405 | -130 | 1.321 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 425 | -129 | 1.304 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 403 | -122 | 1.304 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 252 | -135 | 1.534 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -179 | -376 | -1.095 | |
C3 | carbon trimer | 3 | Πu | 63 | -91 | -155 | -0.696 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 1436 | 436 | 0.696 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -153 | -476 | -2.114 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 114 | -46 | 1.398 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 598 | -219 | 1.366 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -464 | -1058 | -1.281 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 439 | 158 | 0.641 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 561 | 207 | 0.631 | |
TiO2 | Titanium dioxide | 1 | A1 | 959 | 336 | -623 | 2.853 | |
H2S2 | Disulfane | 3 | A | 515 | 390 | -125 | 1.320 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 300 | -118 | 1.393 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 122 | -34 | 1.279 | |
SiH3Cl | chlorosilane | 3 | A1 | 551 | 429 | -122 | 1.286 | |
HSiBr | monobromosilylene | 3 | A' | 413 | 317 | -96 | 1.303 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 377 | -238 | 1.633 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 175 | -126 | 1.716 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 116 | -67 | 1.572 |
FSSF | Difluorodisulfane | 6 | B | 320 | 210 | -110 | 1.523 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 376 | -141 | 1.374 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 154 | -62 | 1.400 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 121 | -40 | 1.330 | |
NH2- | amino anion | 1 | A1 | 3122 | 2476 | -646 | 1.261 | |
NH2- | amino anion | 3 | B2 | 3190 | 2504 | -686 | 1.274 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 291 | -158 | 1.541 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 172 | -63 | 1.368 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1477 | -706 | 1.478 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2044 | 443 | 0.783 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 303 | -101 | 1.332 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 377 | -127 | 1.336 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 443 | -149 | 1.338 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 320 | -120 | 1.376 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 180 | -93 | 1.518 | |
HSSSH | trisulfane | 5 | A' | 240 | 148 | -92 | 1.623 | |
BrCl | Bromine monochloride | 1 | Σ | 441 | 340 | -101 | 1.296 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 395 | -128 | 1.323 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 397 | -134 | 1.338 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 301 | -653 | 3.167 | |
ZnH2 | Zinc hydride | 2 | Σu | 1889 | 1461 | -429 | 1.294 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 46 | -587 | 13.756 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 115 | -38 | 1.331 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 455 | -141 | 1.311 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 94 | -29 | 1.311 |
SiBr | Silicon monobromide | 1 | Σ | 421 | 320 | -101 | 1.316 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 394 | -138 | 1.349 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 330 | -109 | 1.330 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 541 | -244 | 1.451 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 248 | -311 | 2.250 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 418 | -244 | 1.585 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1057 | -315 | 1.298 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 335 | -237 | 1.706 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 248 | 116 | 0.532 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 618 | 378 | 0.388 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 778 | -258 | 1.332 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 437 | -163 | 1.373 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1095 | -314 | 1.287 | |
BBr | Boron monobromide | 1 | Σ | 677 | 497 | -181 | 1.363 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 302 | -157 | 1.521 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 516 | -163 | 1.315 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 277 | -103 | 1.370 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 234 | -258 | 2.100 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 474 | -181 | 1.383 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 79 | -26 | 1.327 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 514 | -206 | 1.400 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 302 | -172 | 1.569 | |
H2OH2O | water dimer | 6 | A' | 311 | 485 | 174 | 0.642 | |
H2OH2O | water dimer | 7 | A' | 143 | 253 | 110 | 0.566 | |
H2OH2O | water dimer | 8 | A' | 103 | 202 | 99 | 0.509 | |
H2OH2O | water dimer | 10 | A" | 523 | 780 | 257 | 0.671 | |
H2OH2O | water dimer | 11 | A" | 108 | 208 | 100 | 0.519 | |
H2OH2O | water dimer | 12 | A" | 88 | 133 | 45 | 0.664 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 214 | -162 | 1.756 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 26 | -21 | 1.814 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 657 | -565 | 1.861 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 351 | -131 | 1.372 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 158 | -66 | 1.422 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 361 | -138 | 1.382 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 310 | -102 | 1.328 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 329 | -211 | 1.641 | |
C5H6 | Propellane | 9 | A2" | 615 | 466 | -149 | 1.319 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 602 | 287 | 0.523 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 271 | -218 | 1.806 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2973 | 765 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2222 | 601 | 0.730 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 773 | -390 | 1.505 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 612 | -296 | 1.483 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 536 | -216 | 1.403 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 419 | -1108 | 3.643 | |
ONNO | NO dimer | 1 | A1 | 1868 | 482 | -1387 | 3.880 | |
ONNO | NO dimer | 5 | B2 | 1789 | 727 | -1062 | 2.461 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 488 | 272 | 0.442 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 232 | -238 | 2.022 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 476 | -223 | 1.470 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 190 | 90 | 0.527 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 408 | -144 | 1.354 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 187 | -90 | 1.482 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 595 | 189 | 0.682 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1060 | -427 | 1.403 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 914 | -382 | 1.418 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 728 | -369 | 1.508 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 623 | 243 | 0.610 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 937 | -265 | 1.283 |