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/CEP-121G
Calculated values were scaled by 0.9125.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 166 | 53 | 0.681 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 177 | -63 | 1.357 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 81 | -56 | 1.687 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 301 | 101 | 0.663 |
CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 649 | -357 | 1.551 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 271 | -111 | 1.411 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 230 | -78 | 1.340 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 229 | -104 | 1.451 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 668 | -345 | 1.517 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 527 | -176 | 1.333 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 270 | -226 | 1.836 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 209 | -85 | 1.408 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 208 | -118 | 1.570 | |
C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 707 | -279 | 1.394 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 243 | -153 | 1.630 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 154 | -108 | 1.703 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 274 | -191 | 1.694 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 292 | 208 | 0.288 |
HCN+ | hydrogen cyanide cation | 2 | Σ | 1800 | 1244 | -556 | 1.446 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 519 | -168 | 1.324 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 459 | -245 | 1.533 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 118 | -167 | 2.424 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 495 | 206 | 0.584 |
HNCO | Isocyanic acid | 5 | A' | 577 | 255 | -322 | 2.264 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 95 | -77 | 1.819 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 82 | -28 | 1.338 |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 99 | -89 | 1.906 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 67 | 40 | 0.405 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 126 | 67 | 0.469 | |
C5H12 | Pentane | 23 | A2 | 131 | 95 | -36 | 1.384 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 32 | -28 | 1.879 | |
C4H9N | Pyrrolidine | 36 | A" | 65 | 23 | -42 | 2.804 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 122 | -132 | 2.081 |
KCN | Potassium cyanide | 3 | A' | 139 | 93 | -46 | 1.495 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 383 | 129 | 0.664 | |
SiC | silicon monocarbide | 1 | Σ | 953 | 669 | -284 | 1.425 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 103 | -137 | 2.329 |
C4H2 | Diacetylene | 6 | Πg | 627 | 1433 | 806 | 0.437 | |
C4H2 | Diacetylene | 7 | Πg | 482 | 744 | 262 | 0.648 | |
C4H2 | Diacetylene | 8 | Πu | 630 | 1027 | 397 | 0.614 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 968 | -423 | 1.437 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3474 | 874 | 0.748 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 47 | -115 | 3.417 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 169 | 108 | 0.360 | |
HCNO | fulminic acid | 3 | Σ | 1254 | 853 | -401 | 1.470 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 442 | 218 | 0.507 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 180 | -68 | 1.379 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 721 | -2358 | 4.270 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 287 | 150 | 0.477 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 181 | -78 | 1.432 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 73 | -44 | 1.612 |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 460 | 190 | 0.587 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 95 | -355 | 4.757 | |
CH3SiH3 | methyl silane | 6 | torsion | A2 | 187 | 132 | -55 | 1.414 |
HCCCN | Cyanoacetylene | 5 | Π | 663 | 951 | 288 | 0.697 | |
C4H6O | Cyclobutanone | 13 | A2 | 909 | 691 | -218 | 1.316 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 459 | -263 | 1.573 | |
MgO | magnesium oxide | 1 | Σ | 775 | 553 | -222 | 1.400 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 490 | 233 | 0.524 | |
ZnO | zinc monoxide | 1 | Σ | 720 | 509 | -211 | 1.415 | |
SiF2 | Silicon difluoride | 2 | A1 | 278 | 210 | -68 | 1.326 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 237 | -113 | 1.476 | |
GeH3CH3 | methyl germane | 6 | A2 | 157 | 111 | -46 | 1.416 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.677 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 118 | -53 | 1.446 | |
CN | Cyano radical | 1 | Σ | 2042 | 1496 | -546 | 1.365 | |
C2H+ | Ethynyl cation | 3 | Π | 550 | 842 | 292 | 0.653 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 427 | -179 | 1.419 |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 127 | -47 | 1.374 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 419 | -197 | 1.470 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 349 | -176 | 1.503 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 243 | -104 | 1.430 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 353 | 119 | 0.662 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 860 | -276 | 1.322 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 136 | -128 | 1.942 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 94 | -264 | 3.792 |
HCCN | cyanomethylene | 5 | Π | 129 | -289 | -418 | -0.446 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 759 | -510 | 1.672 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 563 | -285 | 1.507 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 331 | -213 | 1.646 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 239 | -146 | 1.608 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 228 | -160 | 1.704 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 294 | -245 | 1.835 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 662 | -840 | 2.269 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 318 | -235 | 1.739 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 309 | -224 | 1.728 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 279 | -214 | 1.765 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 224 | -94 | 1.418 | |
CH3SO2NH2 | methanesulfonamide | 20 | A" | 960 | 713 | -247 | 1.346 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 284 | -145 | 1.512 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 273 | 83 | 0.695 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -301 | -703 | -1.336 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 870 | -412 | 1.473 | |
HCP+ | Phosphaethyne cation | 3 | Π | 718 | 285 | -432 | 2.517 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 985 | -376 | 1.382 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 695 | -370 | 1.533 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 261 | -237 | 1.909 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 773 | -618 | 1.799 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 300 | -230 | 1.764 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 285 | -180 | 1.632 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 699 | -481 | 1.689 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 182 | -856 | 5.700 | |
HClO4 | perchloric acid | 5 | A' | 711 | 139 | -572 | 5.101 | |
HClO4 | perchloric acid | 6 | A' | 569 | 94 | -475 | 6.052 | |
HClO4 | perchloric acid | 7 | A' | 548 | 65 | -483 | 8.392 | |
HClO4 | perchloric acid | 8 | A' | 405 | 36 | -369 | 11.357 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 209 | -1033 | 5.950 | |
HClO4 | perchloric acid | 10 | A" | 576 | 203 | -373 | 2.841 | |
HClO4 | perchloric acid | 11 | A" | 408 | 44 | -364 | 9.242 | |
HClO4 | perchloric acid | 12 | A" | 191 | -39 | -230 | -4.842 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 767 | -294 | 1.383 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 73 | -642 | 9.749 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 62 | -487 | 8.796 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 105 | -1210 | 12.580 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 51 | -538 | 11.478 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 31 | -374 | 13.055 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 405 | -128 | 1.315 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 121 | -53 | 1.434 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 385 | -135 | 1.350 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 654 | -296 | 1.452 |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 739 | -396 | 1.536 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 551 | -280 | 1.509 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 350 | -198 | 1.566 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 306 | -115 | 1.377 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 234 | -145 | 1.619 | |
H2SO4 | Sulfuric acid | 11 | B | 1157 | 751 | -406 | 1.540 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 318 | -240 | 1.753 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 312 | -194 | 1.621 | |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 698 | -553 | 1.793 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 121 | -250 | 3.075 |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 1349 | -501 | 1.372 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 125 | -40 | 1.325 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 825 | -510 | 1.618 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 382 | -148 | 1.388 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 281 | -97 | 1.343 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 277 | -116 | 1.417 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 960 | 330 | 0.657 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 977 | 363 | 0.629 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 397 | -135 | 1.341 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 135 | -93 | 1.690 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 746 | -497 | 1.666 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 733 | -417 | 1.568 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 670 | -226 | 1.337 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 555 | -268 | 1.482 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 342 | -220 | 1.643 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 322 | -229 | 1.709 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 311 | -207 | 1.665 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 287 | -122 | 1.425 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 239 | -151 | 1.630 | |
FNO3 | Fluorine nitrate | 9 | torsion | A" | 152 | 99 | -53 | 1.530 |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 50 | -22 | 1.436 | |
HOCl+ | hypochlorous acid cation | 3 | A' | 830 | 396 | -434 | 2.095 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 570 | -635 | 2.113 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 415 | -162 | 1.390 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 254 | -154 | 1.603 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 153 | -65 | 1.428 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 183 | -99 | 1.543 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 246 | -142 | 1.575 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 636 | -798 | 2.255 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 231 | -131 | 1.564 | |
CaBr | Calcium monobromide | 1 | Σ | 284 | 211 | -73 | 1.345 | |
N2O | Nitrous oxide | 2 | Σ | 1285 | 854 | -431 | 1.504 | |
N2O | Nitrous oxide | 3 | Π | 589 | 392 | -197 | 1.504 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 67 | -28 | 1.427 |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 880 | -442 | 1.502 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 246 | -87 | 1.355 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 206 | -67 | 1.324 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 70 | -30 | 1.423 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 199 | -83 | 1.414 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 396 | -394 | 1.997 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 170 | -248 | 2.465 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 486 | -337 | 1.693 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 627 | -319 | 1.509 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 263 | -185 | 1.702 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 807 | -303 | 1.376 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1064 | -812 | 1.763 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 397 | 132 | 0.668 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 39 | -43 | 2.083 |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 406 | 165 | 0.594 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 314 | 109 | 0.652 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 100 | 37 | 0.633 |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 431 | -202 | 1.468 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 326 | -228 | 1.698 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 472 | -346 | 1.732 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 289 | -235 | 1.813 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | -246 | -634 | -1.571 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 271 | 162 | 0.402 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 565 | -190 | 1.336 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 405 | -799 | 2.970 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 227 | -106 | 1.464 | |
VO | Vanadium monoxide | 1 | Σ | 1002 | 552 | -450 | 1.814 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 180 | 68 | 0.621 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 2 | -1031 | 648.839 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -390 | -586 | -0.504 | |
C3 | carbon trimer | 3 | Πu | 63 | 373 | 309 | 0.170 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 309 | -200 | 1.646 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 484 | 296 | 0.388 |
PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 791 | -285 | 1.360 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 869 | -459 | 1.528 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 621 | 268 | 0.569 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 481 | 158 | 0.672 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 12 | -805 | 68.910 | |
AlS | Aluminum sulfide | 1 | Σ | 610 | 382 | -228 | 1.598 | |
CP | Carbon monophosphide | 1 | Σ | 1226 | 820 | -406 | 1.496 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | -217 | -811 | -2.737 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 206 | -75 | 1.362 | |
SeBr | Selenium monobromide | 1 | Σ | 316 | 138 | -177 | 2.283 | |
BH3CO | Borane carbonyl | 4 | A1 | 691 | 490 | -201 | 1.410 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 189 | -90 | 1.475 | |
NI3 | Nitrogen triiodide | 2 | A1 | 146 | 96 | -50 | 1.520 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 703 | 349 | 0.503 | |
Fe(CO)5 | Iron pentacarbonyl | 4 | A1' | 413 | 204 | -209 | 2.022 | |
Fe(CO)5 | Iron pentacarbonyl | 8 | A2" | 429 | 269 | -160 | 1.593 | |
Fe(CO)5 | Iron pentacarbonyl | 12 | E' | 543 | 408 | -134 | 1.329 | |
Fe(CO)5 | Iron pentacarbonyl | 13 | E' | 474 | 351 | -123 | 1.351 | |
Fe(CO)5 | Iron pentacarbonyl | 15 | E' | 74 | -35 | -110 | -2.107 | |
Fe(CO)5 | Iron pentacarbonyl | 17 | E" | 375 | 264 | -111 | 1.420 | |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1019 | -398 | 1.391 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 662 | -211 | 1.318 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 341 | -141 | 1.415 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 242 | -94 | 1.388 | |
AlCl | Aluminum monochloride | 1 | Σ | 478 | 356 | -121 | 1.340 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 461 | -154 | 1.335 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 207 | -94 | 1.453 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 119 | -64 | 1.542 |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 159 | -57 | 1.361 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 120 | -41 | 1.342 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1507 | -676 | 1.449 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2085 | 484 | 0.768 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 456 | -146 | 1.321 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 338 | -166 | 1.492 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 397 | -195 | 1.490 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 300 | -141 | 1.469 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 189 | -84 | 1.448 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 779 | -365 | 1.469 | |
HSSSH | trisulfane | 5 | A' | 240 | 172 | -68 | 1.394 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 401 | -130 | 1.325 | |
NBr | nitrogen monobromide | 1 | Σ | 682 | 9 | -674 | 79.058 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 583 | -371 | 1.637 | |
PO | Phosphorus monoxide | 1 | Σ | 1220 | 598 | -622 | 2.040 | |
AlO | Aluminum monoxide | 1 | Σ | 965 | 631 | -334 | 1.529 | |
Br3- | tribromide anion | 2 | Σu | 214 | 157 | -57 | 1.360 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 419 | -178 | 1.424 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 93 | -31 | 1.336 |
IO | Iodine monoxide | 1 | Σ | 681 | 1 | -680 | 566.184 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 551 | -259 | 1.470 | |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 1 | -841 | 778.156 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 314 | -263 | 1.838 | |
BrO | Bromine monoxide | 1 | Σ | 716 | 1 | -715 | 552.155 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 302 | -538 | 2.777 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 407 | -140 | 1.345 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 329 | -110 | 1.332 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 452 | -333 | 1.738 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 213 | -346 | 2.624 | |
B4H10 | Tetraborane(10) | 18 | A2 | 737 | 560 | -177 | 1.316 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 386 | -276 | 1.717 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 53 | -183 | 4.491 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 240 | -87 | 1.364 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 908 | -464 | 1.511 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 275 | -297 | 2.083 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 332 | -115 | 1.346 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 204 | 72 | 0.646 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 598 | 358 | 0.401 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 764 | -272 | 1.357 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 389 | -211 | 1.543 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1062 | -347 | 1.327 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 318 | -140 | 1.441 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 302 | -155 | 1.511 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 867 | -299 | 1.345 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 590 | -210 | 1.356 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 225 | -87 | 1.387 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 261 | -231 | 1.882 | |
AlBr | Aluminum monobromide | 1 | Σ | 375 | 285 | -91 | 1.318 | |
AlN | Aluminum nitride | 1 | Σ | 747 | 525 | -222 | 1.423 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 473 | -317 | 1.671 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 308 | -166 | 1.539 | |
F3- | trifluoride anion | 2 | Σu | 550 | -59 | -609 | -9.258 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 249 | -127 | 1.510 | |
H2NN | Isodiazene | 1 | A1 | 2862 | 3303 | 441 | 0.867 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3423 | 618 | 0.819 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 3 | -45 | 19.133 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 361 | -179 | 1.496 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 416 | -246 | 1.590 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | 635 | 203 | 0.681 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 599 | 284 | 0.526 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2968 | 760 | 0.744 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2240 | 619 | 0.724 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 606 | -557 | 1.918 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 341 | -149 | 1.436 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 462 | -446 | 1.966 | |
NNS | Nitrogen sulfide | 2 | Σ | 752 | 322 | -430 | 2.335 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 394 | -398 | 2.010 | |
ONNO | NO dimer | 2 | A1 | 239 | 540 | 301 | 0.443 | |
ONNO | NO dimer | 3 | A1 | 135 | 357 | 222 | 0.377 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -152 | -269 | -0.771 |
ONNO | NO dimer | 6 | B2 | 429 | 827 | 398 | 0.519 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 513 | 297 | 0.421 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 257 | -213 | 1.826 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 394 | -305 | 1.776 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 242 | 142 | 0.412 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 629 | 223 | 0.646 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 718 | -578 | 1.805 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 614 | -484 | 1.788 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 402 | -357 | 1.887 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 314 | -225 | 1.717 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 665 | 285 | 0.572 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 494 | -516 | 2.043 |