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
HF/3-21G
Calculated values were scaled by 0.9056.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 174 | -66 | 1.383 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 93 | -44 | 1.471 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 93 | -33 | 1.361 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 405 | 146 | 0.639 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 326 | 126 | 0.614 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 635 | -371 | 1.585 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 275 | -107 | 1.387 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 215 | -93 | 1.431 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 199 | -134 | 1.675 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 371 | -125 | 1.338 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 210 | -116 | 1.556 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 271 | -125 | 1.463 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 161 | -101 | 1.625 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 308 | -157 | 1.511 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 249 | 165 | 0.338 |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 459 | -228 | 1.496 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 459 | -245 | 1.533 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 116 | -169 | 2.447 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 496 | 208 | 0.582 |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 489 | -189 | 1.385 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 100 | -72 | 1.715 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 206 | -70 | 1.342 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 51 | -36 | 1.704 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 93 | -95 | 2.018 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 73 | 46 | 0.369 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 143 | 84 | 0.413 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 191 | 64 | 0.664 |
CHSNH2 | thioformamide | 12 | A" | 393 | 576 | 183 | 0.683 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 16 | -44 | 3.638 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 115 | -139 | 2.213 |
KCN | Potassium cyanide | 3 | A' | 139 | 30 | -109 | 4.577 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 632 | -251 | 1.397 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 390 | 136 | 0.651 | |
CH2NN | diazomethane | 6 | B1 | 406 | 582 | 176 | 0.697 | |
SiC | silicon monocarbide | 1 | Σ | 953 | 702 | -251 | 1.358 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 71 | 23 | 0.679 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 100 | -140 | 2.406 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 965 | -426 | 1.441 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 731 | 228 | 0.689 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3425 | 825 | 0.759 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 102 | -60 | 1.582 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 140 | 79 | 0.437 | |
HCNO | fulminic acid | 3 | Σ | 1254 | 729 | -525 | 1.721 | |
HCNO | fulminic acid | 4 | Π | 537 | 797 | 260 | 0.674 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 482 | 258 | 0.465 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 755 | -2323 | 4.076 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 304 | 167 | 0.451 | |
HCCBr | bromoacetylene | 4 | Π | 618 | 986 | 368 | 0.627 | |
HCCBr | bromoacetylene | 5 | Π | 295 | 442 | 147 | 0.668 | |
HCCCl | Chloroacetylene | 4 | Π | 604 | 949 | 345 | 0.636 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 181 | -78 | 1.431 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 69 | -48 | 1.691 |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 462 | 192 | 0.585 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -71 | -521 | -6.298 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 653 | 316 | 0.516 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 892 | 388 | 0.565 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 271 | -451 | 2.663 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -11 | -207 | -17.076 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 424 | 167 | 0.605 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 225 | 81 | 0.641 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 117 | -54 | 1.463 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 520 | -227 | 1.436 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 396 | -132 | 1.332 | |
HCCl | Chloromethylene | 3 | A' | 812 | 572 | -240 | 1.420 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 856 | 307 | 0.642 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 384 | -223 | 1.581 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 351 | 117 | 0.667 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 850 | -286 | 1.337 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 128 | -136 | 2.069 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 90 | -268 | 3.988 |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 357 | 114 | 0.680 | |
HCCN | cyanomethylene | 5 | Π | 129 | 301 | 172 | 0.428 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 290 | -98 | 1.339 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 375 | -164 | 1.436 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1053 | -449 | 1.426 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 410 | -143 | 1.350 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 390 | -143 | 1.368 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 345 | -148 | 1.428 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 316 | -113 | 1.358 | |
HO2 | Hydroperoxy radical | 3 | A' | 1098 | 763 | -335 | 1.439 | |
CCl | carbon monochloride | 1 | Σ | 866 | 564 | -302 | 1.536 | |
CBr | Carbon monobromide | 1 | Σ | 720 | 535 | -186 | 1.347 | |
CH2CHO | Vinyloxy radical | 11 | A" | 557 | 817 | 260 | 0.682 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -336 | -738 | -1.195 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 890 | -392 | 1.441 | |
HCP+ | Phosphaethyne cation | 3 | Π | 718 | 533 | -184 | 1.346 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 319 | -179 | 1.561 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1043 | -348 | 1.333 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 398 | -132 | 1.331 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 281 | -185 | 1.658 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 715 | 382 | 0.466 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 701 | -479 | 1.682 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 175 | -863 | 5.932 | |
HClO4 | perchloric acid | 5 | A' | 711 | 123 | -588 | 5.767 | |
HClO4 | perchloric acid | 6 | A' | 569 | 101 | -468 | 5.641 | |
HClO4 | perchloric acid | 7 | A' | 548 | 65 | -483 | 8.459 | |
HClO4 | perchloric acid | 8 | A' | 405 | 34 | -371 | 12.084 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 216 | -1026 | 5.753 | |
HClO4 | perchloric acid | 10 | A" | 576 | 138 | -438 | 4.183 | |
HClO4 | perchloric acid | 11 | A" | 408 | 18 | -390 | 23.272 | |
HClO4 | perchloric acid | 12 | A" | 191 | -205 | -396 | -0.931 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 794 | -267 | 1.336 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 101 | -614 | 7.100 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 63 | -486 | 8.733 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 133 | -1182 | 9.884 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 92 | -497 | 6.374 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 36 | -369 | 11.287 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 143 | -129 | 1.902 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 406 | -152 | 1.376 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 359 | -147 | 1.411 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 258 | -86 | 1.333 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 141 | -53 | 1.375 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 203 | -81 | 1.401 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 81 | -290 | 4.597 |
HN3 | hydrogen azide | 4 | A' | 1151 | 835 | -315 | 1.378 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 416 | -434 | 2.042 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 955 | 325 | 0.660 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 124 | -78 | 1.630 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1078 | 464 | 0.570 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 145 | -83 | 1.568 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 397 | -154 | 1.386 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 382 | -136 | 1.355 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 292 | -98 | 1.334 | |
FNO3 | Fluorine nitrate | 9 | torsion | A" | 152 | 111 | -41 | 1.372 |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 43 | -29 | 1.674 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 500 | -330 | 1.661 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 799 | -406 | 1.509 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 286 | -122 | 1.426 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 144 | -74 | 1.519 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 170 | -112 | 1.656 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 247 | -141 | 1.574 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 944 | -490 | 1.520 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 232 | -130 | 1.560 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 742 | -543 | 1.732 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 144 | -58 | 1.405 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 58 | -37 | 1.646 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 182 | -62 | 1.343 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 362 | -119 | 1.329 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 200 | -66 | 1.331 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 295 | -99 | 1.334 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 222 | -77 | 1.346 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 197 | -76 | 1.384 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 61 | -39 | 1.635 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 192 | -90 | 1.472 | |
O3 | Ozone | 3 | B2 | 1042 | 713 | -329 | 1.461 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 317 | -473 | 2.494 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 139 | -279 | 3.006 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 416 | -407 | 1.979 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 594 | -351 | 1.591 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 269 | -179 | 1.665 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 823 | -287 | 1.349 | |
NO | Nitric oxide | 1 | Σ | 1876 | 683 | -1193 | 2.747 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1135 | -483 | 1.425 | |
S8 | Octasulfur | 2 | A1 | 218 | 162 | -56 | 1.345 | |
S8 | Octasulfur | 9 | E2 | 56 | 39 | -17 | 1.450 | |
S8 | Octasulfur | 11 | E3 | 248 | 179 | -69 | 1.385 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 393 | 128 | 0.674 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 379 | 138 | 0.636 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 144 | 81 | 0.436 |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 154 | -54 | 1.349 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 242 | -145 | 1.599 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 211 | 102 | 0.517 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 379 | -826 | 3.181 | |
SiN | Silicon nitride | 1 | Σ | 1138 | 438 | -701 | 2.601 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 1034 | 701 | 0.322 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 639 | -362 | 1.567 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 110 | -923 | 9.421 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -334 | -530 | -0.589 | |
C3 | carbon trimer | 3 | Πu | 63 | 260 | 197 | 0.244 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | -654 | -1162 | -0.779 | |
TiO | Titanium monoxide | 1 | Σ | 1000 | 737 | -263 | 1.358 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 360 | 172 | 0.523 |
NCl | nitrogen monochloride | 1 | Σ | 817 | 100 | -717 | 8.173 | |
AlS | Aluminum sulfide | 1 | Σ | 610 | 401 | -209 | 1.522 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 831 | -396 | 1.476 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -277 | -871 | -2.147 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 194 | -87 | 1.445 | |
S3 | Sulfur trimer | 3 | B2 | 680 | 445 | -235 | 1.528 | |
SeBr | Selenium monobromide | 1 | Σ | 316 | 192 | -124 | 1.645 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 509 | -182 | 1.359 | |
Be(OH)2 | Beryllium hydroxide | 8 | B | 456 | 301 | -155 | 1.515 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 195 | -84 | 1.428 | |
NI3 | Nitrogen triiodide | 2 | A1 | 146 | 96 | -50 | 1.515 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 752 | 398 | 0.471 | |
ClNO2 | Nitryl chloride | 5 | B2 | 1684 | 1263 | -421 | 1.334 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 305 | -112 | 1.367 |
FSSF | Difluorodisulfane | 2 | A | 615 | 394 | -221 | 1.561 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 188 | -113 | 1.601 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 110 | -73 | 1.669 |
FSSF | Difluorodisulfane | 6 | B | 320 | 226 | -94 | 1.418 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 163 | -53 | 1.326 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 83 | -78 | 1.933 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1495 | -688 | 1.460 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2069 | 468 | 0.774 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 331 | -110 | 1.333 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 189 | -84 | 1.442 | |
HSSSH | trisulfane | 5 | A' | 240 | 160 | -80 | 1.498 | |
HOClO | Chlorous acid | 3 | A | 978 | 704 | -274 | 1.389 | |
HOClO | Chlorous acid | 4 | A | 592 | 407 | -184 | 1.452 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 393 | -129 | 1.329 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 393 | -139 | 1.353 | |
NBr | nitrogen monobromide | 1 | Σ | 682 | 69 | -613 | 9.829 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 515 | -440 | 1.854 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 272 | -361 | 2.326 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 738 | -482 | 1.653 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 309 | -287 | 1.927 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 91 | -33 | 1.366 |
IO | Iodine monoxide | 1 | Σ | 681 | 45 | -636 | 15.082 | |
SiBr | Silicon monobromide | 1 | Σ | 421 | 316 | -105 | 1.332 | |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 73 | -769 | 11.528 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 82 | -495 | 7.063 | |
BrO | Bromine monoxide | 1 | Σ | 716 | 54 | -662 | 13.339 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 325 | -515 | 2.584 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 366 | -181 | 1.496 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 324 | -115 | 1.356 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 487 | -298 | 1.613 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 238 | -321 | 2.346 | |
B4H10 | Tetraborane(10) | 18 | A2 | 737 | 546 | -191 | 1.350 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 390 | -272 | 1.698 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 906 | -466 | 1.515 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 207 | -365 | 2.757 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 314 | -133 | 1.425 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 271 | 139 | 0.487 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 603 | 363 | 0.398 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 417 | -183 | 1.438 | |
BBr | Boron monobromide | 1 | Σ | 677 | 493 | -185 | 1.375 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 309 | -149 | 1.483 | |
BCl | boron monochloride | 1 | Σ | 829 | 611 | -218 | 1.357 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 316 | -141 | 1.448 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 425 | -254 | 1.597 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 277 | -103 | 1.372 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 244 | -248 | 2.019 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 392 | -263 | 1.670 | |
AlN | Aluminum nitride | 1 | Σ | 747 | 556 | -191 | 1.343 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 498 | -291 | 1.584 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 305 | -169 | 1.556 | |
H2OH2O | water dimer | 7 | A' | 143 | 222 | 79 | 0.645 | |
H2OH2O | water dimer | 8 | A' | 103 | 182 | 79 | 0.566 | |
H2OH2O | water dimer | 10 | A" | 523 | 753 | 230 | 0.694 | |
H2OH2O | water dimer | 11 | A" | 108 | 185 | 77 | 0.582 | |
H2OH2O | water dimer | 12 | A" | 88 | 137 | 49 | 0.642 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 243 | -132 | 1.543 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3288 | 484 | 0.853 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 347 | 299 | 0.138 | |
SF3 | Sulfur trifluoride | 5 | A" | 682 | 387 | -295 | 1.762 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 335 | -205 | 1.611 | |
C5H6 | Propellane | 9 | A2" | 615 | 388 | -227 | 1.586 | |
Si2H2 | disilyne | 6 | B2 | 1100 | 808 | -292 | 1.362 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 595 | 280 | 0.529 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 334 | -155 | 1.464 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2964 | 756 | 0.745 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2311 | 690 | 0.701 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 758 | -405 | 1.535 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 335 | -155 | 1.461 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 509 | -399 | 1.785 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 388 | -364 | 1.937 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 365 | -427 | 2.168 | |
ONNO | NO dimer | 2 | A1 | 239 | 549 | 309 | 0.436 | |
ONNO | NO dimer | 3 | A1 | 135 | 356 | 222 | 0.378 | |
ONNO | NO dimer | 6 | B2 | 429 | 808 | 379 | 0.531 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 528 | 312 | 0.409 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 251 | -219 | 1.870 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 386 | -313 | 1.811 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 282 | -121 | 1.430 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 224 | 124 | 0.446 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 203 | -74 | 1.364 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 633 | 227 | 0.641 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 818 | -478 | 1.585 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 777 | -321 | 1.413 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 646 | 266 | 0.589 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 714 | -296 | 1.415 |