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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
PM6
Calculated values were scaled by 1.0624.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 27 | B1 | 245 | 94 | -151 | 2.609 | |
CH3CH2OH | Ethanol | 1 | A' | 3653 | 2964 | -689 | 1.232 | |
CH3COOH | Acetic acid | 11 | A' | 657 | 547 | -110 | 1.202 | |
CH3OH | Methyl alcohol | 1 | A' | 3681 | 2931 | -750 | 1.256 | |
CH3COCH3 | Acetone | 12 | torsion | A2 | 77 | -24 | -101 | -3.237 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 56 | -206 | 4.708 | |
C2Cl6 | hexachloroethane | 4 | A1u | 61 | -41 | -102 | -1.490 | |
C2H2+ | acetylene cation | 4 | Πg | 572 | 895 | 323 | 0.639 | |
CH3NH2 | methyl amine | 15 | torsion | A" | 268 | 222 | -46 | 1.205 |
C3H8 | Propane | 20 | torsion | B1 | 268 | 185 | -83 | 1.450 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 499 | -205 | 1.410 | |
HNCO | Isocyanic acid | 1 | A' | 3538 | 2979 | -560 | 1.188 | |
CS2- | Carbon disulfide anion | 3 | B2 | 1159 | -3809 | -4968 | -0.304 | |
CH3SCH3 | Dimethyl sulfide | 11 | torsion | A2 | 175 | 94 | -81 | 1.867 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 75 | -97 | 2.285 | |
CH3CHClCH3 | Propane, 2-chloro- | 15 | A' | 253 | 192 | -61 | 1.315 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 170 | -106 | 1.619 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 112 | -54 | 1.487 |
C2F6 | hexafluoroethane | 4 | torsion | A1u | 68 | 41 | -27 | 1.668 |
C5H8 | 1,3-Butadiene, 2-methyl- | 22 | A' | 196 | 301 | 105 | 0.651 | |
CH3COCH2CH3 | 2-Butanone | 31 | torsion | A" | 201 | 120 | -81 | 1.677 |
CH3COOCH3 | methyl acetate | 17 | A' | 303 | 249 | -54 | 1.216 | |
C2Br4 | tetrabromoethene | 9 | B2u | 119 | 86 | -33 | 1.378 | |
C10H8 | naphthalene | 13 | Au | 195 | 158 | -37 | 1.231 | |
C6H5CHO | benzaldehyde | 36 | torsion | A" | 111 | 77 | -34 | 1.439 |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 88 | -45 | 1.514 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 462 | -980 | 3.118 | |
CH2CHCHCH2 | 1,3-Butadiene | 13 | torsion | Au | 162 | 56 | -106 | 2.894 |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 4 | A' | 1444 | 823 | -621 | 1.755 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 9 | A' | 630 | 1358 | 728 | 0.464 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 11 | A' | 202 | 2894 | 2692 | 0.070 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 2828 | 2705 | 0.043 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | -18 | -148 | -7.055 |
C5H12 | Pentane | 22 | A2 | 210 | 169 | -41 | 1.239 | |
C4H5N | Pyrrole | 1 | A1 | 3531 | 3017 | -514 | 1.170 | |
CHSNH2 | thioformamide | 1 | A' | 3481 | 2989 | -492 | 1.165 | |
CH3OCH3 | Dimethyl ether | 15 | torsion | B1 | 242 | 192 | -50 | 1.259 |
C2F4 | Tetrafluoroethylene | 4 | torsion | Au | 190 | 296 | 106 | 0.641 |
C2F4 | Tetrafluoroethylene | 8 | B2u | 1337 | 816 | -521 | 1.639 | |
C2F4 | Tetrafluoroethylene | 11 | B3g | 551 | 427 | -124 | 1.292 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | -11 | -146 | -11.890 |
C4H9N | Pyrrolidine | 19 | A' | 299 | 212 | -87 | 1.408 | |
C4H8O2 | 1,4-Dioxane | 10 | Ag | 424 | 344 | -80 | 1.231 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 177 | -111 | 1.627 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | -37 | -181 | -3.929 | |
C2Cl4 | Tetrachloroethylene | 2 | Ag | 447 | 258 | -189 | 1.733 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | -252 | -362 | -0.437 | |
C2Cl4 | Tetrachloroethylene | 8 | B2u | 908 | 1453 | 545 | 0.625 | |
C2Cl4 | Tetrachloroethylene | 12 | B3u | 288 | -361 | -649 | -0.798 | |
C3H4N2 | 1H-Imidazole | 1 | A' | 3517 | 3005 | -512 | 1.170 | |
CF2O+ | Carbonic difluoride cation | 3 | A1 | 530 | 430 | -100 | 1.234 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 46 | -29 | 1.648 |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 824 | 416 | 0.495 |
NH2CN | cyanamide | 7 | A" | 3480 | 2958 | -522 | 1.177 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | A | 141 | 88 | -53 | 1.606 | |
C5H12 | Propane, 2,2-dimethyl- | 4 | A2 | 198 | 136 | -62 | 1.452 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 773 | -211 | 1.272 | |
C2H3NO3 | Oxamic acid | 18 | A" | 745 | 549 | -196 | 1.358 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 27 | torsion | A" | 119 | 88 | -31 | 1.347 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 89 | -159 | 2.781 | |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 29 | A | 151 | 80 | -71 | 1.880 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 118 | -141 | 2.202 | |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 14 | A2 | 260 | 192 | -68 | 1.355 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 21 | -165 | 8.858 |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 192 | -48 | 1.253 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 114 | -70 | 1.619 | |
CH2CHCH2F | Allyl Fluoride | 21 | torsion | A" | 164 | 43 | -121 | 3.843 |
CH2CHCH2F | Allyl Fluoride | 21 | A | 108 | 49 | -59 | 2.200 | |
GaAs | Gallium arsenide | 1 | Σ | 209 | 358 | 149 | 0.584 | |
LiOH | lithium hydroxide | 1 | Σ | 3688 | 2519 | -1168 | 1.464 | |
C3H5+ | Allyl cation | 12 | B1 | 283 | 436 | 153 | 0.650 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 22 | -148 | 7.645 |
CH2+ | methylene cation | 2 | A1 | 968 | 345 | -624 | 2.811 | |
C4H9N | Cyclobutylamine | 22 | A" | 3411 | 2985 | -426 | 1.143 | |
C4H9N | Cyclobutylamine | 36 | A" | 240 | 95 | -145 | 2.527 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 262 | -85 | 1.324 | |
CH2OH | Hydroxymethyl radical | 1 | A | 3650 | 2948 | -702 | 1.238 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 780 | 298 | 0.618 |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 448 | -96 | 1.215 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 712 | -173 | 1.244 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 413 | -140 | 1.337 | |
C3H4 | cyclopropene | 11 | B1 | 569 | 900 | 331 | 0.632 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 454 | -161 | 1.356 | |
HO2 | Hydroperoxy radical | 1 | A' | 3436 | 2711 | -725 | 1.267 | |
SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 144 | -44 | 1.301 | |
CH2CHO | Vinyloxy radical | 12 | torsion | A" | 404 | 144 | -260 | 2.811 |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 843 | 441 | 0.477 | |
HNC | hydrogen isocyanide | 1 | Σ | 3653 | 3050 | -603 | 1.198 | |
HNC+ | hydrogen isocyanide cation | 1 | Σ | 3365 | 2730 | -635 | 1.233 | |
TeO2 | Tellurium Dioxide | 2 | A1 | 282 | 203 | -79 | 1.387 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 314 | -91 | 1.289 | |
SiO2 | silicon dioxide | 2 | Σu | 1416 | 416 | -1000 | 3.403 | |
BF3 | Borane, trifluoro- | 2 | A2" | 691 | 516 | -175 | 1.338 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 264 | -114 | 1.432 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 463 | -95 | 1.204 | |
HNO3 | Nitric acid | 1 | A' | 3550 | 2739 | -811 | 1.296 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 150 | -44 | 1.294 | |
SbF3 | Antimony Trifluoride | 4 | E | 215 | 162 | -53 | 1.329 | |
SF4 | Sulfur tetrafluoride | 6 | B1 | 865 | 712 | -153 | 1.215 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 170 | -106 | 1.621 | |
AlH3 | aluminum trihydride | 1 | A1' | 1900 | 2741 | 841 | 0.693 | |
AsF3 | Arsenic trifluoride | 4 | E | 262 | 186 | -76 | 1.412 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 284 | -59 | 1.206 | |
HSO3F | Fluorosulfonic acid | 1 | A | 3602 | 2616 | -986 | 1.377 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 450 | -101 | 1.223 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 260 | -68 | 1.262 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | -1804 | -2490 | -0.380 | |
NH2OH | hydroxylamine | 1 | A' | 3650 | 2986 | -663 | 1.222 | |
H3BO3 | Boric acid | 9 | E' | 432 | 351 | -81 | 1.230 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 116 | -44 | 1.381 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 533 | 292 | 0.452 | |
C2 | Carbon diatomic | 1 | Σg | 1827 | 2627 | 799 | 0.696 | |
C3 | carbon trimer | 3 | Πu | 63 | 453 | 389 | 0.140 | |
Ga2H6 | digallane | 16 | B3u | 1976 | 2562 | 586 | 0.771 | |
Ga2H6 | digallane | 18 | B3u | 671 | 449 | -222 | 1.496 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 661 | 338 | 0.488 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 344 | 184 | 0.465 | |
P4 | Phosphorus tetramer | 1 | A1 | 601 | 997 | 396 | 0.602 | |
BH3CO | Borane carbonyl | 1 | A1 | 2380 | 2977 | 597 | 0.800 | |
P2H4 | Diphosphine | 1 | A | 2296 | 2907 | 611 | 0.790 | |
P2H4 | Diphosphine | 6 | A | 437 | 688 | 251 | 0.635 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 50 | -106 | 3.148 | |
SiHF3 | trifluorosilane | 2 | A1 | 858 | 653 | -205 | 1.314 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 712 | 406 | 0.430 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 218 | -118 | 1.543 | |
HSiBr | monobromosilylene | 3 | A' | 413 | 330 | -83 | 1.251 | |
GaH3 | Gallium trihydride | 3 | E' | 1933 | 2522 | 588 | 0.767 | |
BeH | beryllium monohydride | 1 | Σ | 1987 | 2847 | 861 | 0.698 | |
XeF2 | Xenon difluoride | 2 | Σu | 560 | 364 | -196 | 1.538 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1623 | -560 | 1.345 | |
SiH2F2 | difluorosilane | 3 | A1 | 870 | 692 | -177 | 1.256 | |
GeF2 | Germanium difluoride | 2 | A1 | 263 | 187 | -76 | 1.409 | |
CrH | Chromium hydride | 1 | Σ | 1534 | 4258 | 2724 | 0.360 | |
PH | phosphorus monohydride | 1 | Σ | 2276 | 2907 | 630 | 0.783 | |
PH | phosphorus monohydride | 1 | Σ | 2319 | 2917 | 598 | 0.795 | |
MgH | magnesium monohydride | 1 | Σ | 1432 | 2289 | 857 | 0.626 | |
BClF2 | Chlorodifluoroborane | 4 | B1 | 604 | 493 | -111 | 1.224 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 404 | -128 | 1.317 | |
NH4+ | ammonium cation | 3 | T2 | 3343 | 2841 | -502 | 1.177 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 125 | -281 | 3.260 | |
GeF | Germanium monofluoride | 1 | Σ | 809 | 674 | -135 | 1.200 | |
HDO | Water-d1 | 1 | A' | 3707 | 2712 | -995 | 1.367 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 575 | -210 | 1.365 | |
B4H10 | Tetraborane(10) | 23 | B1 | 1196 | 974 | -222 | 1.228 | |
B4H10 | Tetraborane(10) | 33 | B2 | 1064 | 873 | -191 | 1.219 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 323 | 191 | 0.408 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 232 | -80 | 1.346 | |
H3AlO3 | Aluminum hydroxide | 6 | E' | 3752 | 2704 | -1049 | 1.388 | |
AlN | Aluminum nitride | 1 | Σ | 747 | 1471 | 724 | 0.508 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 192 | -183 | 1.954 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 589 | 541 | 0.081 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 147 | -77 | 1.522 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 285 | -214 | 1.753 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 550 | 266 | 0.516 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 848 | 533 | 0.372 | |
HCNH+ | N-protonated HCN | 2 | Σ | 3188 | 2742 | -446 | 1.163 | |
ONNO | NO dimer | 2 | A1 | 239 | 966 | 726 | 0.248 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 348 | -97 | 1.279 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 118 | -152 | 2.288 | |
KrH+ | Protonated Krypton | 1 | Σ | 2398 | 3121 | 724 | 0.768 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 400 | -138 | 1.345 | |
ZnCH2 | Zinc methylene | 5 | B2 | 3047 | 2551 | -496 | 1.194 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 657 | 277 | 0.579 | |
CH3Li | methyl lithium | 3 | A1 | 530 | 921 | 391 | 0.576 | |
CH3Li | methyl lithium | 6 | E | 409 | 668 | 260 | 0.611 | |
CH3SiH3 | methyl silane | 6 | torsion | A2 | 187 | 144 | -43 | 1.301 |
CF2I2 | difluorodiiodomethane | 5 | A2 | 250 | 187 | -63 | 1.334 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 520 | 220 | 0.577 |
SiF2 | Silicon difluoride | 1 | A1 | 855 | 559 | -296 | 1.528 | |
CF3OH | trifluoromethanol | 1 | A' | 3675 | 2665 | -1010 | 1.379 | |
Si2H6 | disilane | 12 | Eu | 379 | 266 | -113 | 1.427 | |
C2H- | Ethynyl anion | 2 | Σ | 1771 | 2335 | 564 | 0.758 | |
CF3 | Trifluoromethyl radical | 2 | A1 | 701 | 576 | -125 | 1.218 | |
HOCO | Hydrocarboxyl radical | 5 | A' | 620 | 484 | -136 | 1.281 | |
HCO | Formyl radical | 3 | A' | 1081 | 789 | -292 | 1.370 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 60 | -204 | 4.402 |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 391 | 148 | 0.621 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 272 | -113 | 1.415 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 337 | 147 | 0.565 | |
CHOCHCHCH3 | 2-Butenal | 25 | A" | 295 | 236 | -59 | 1.248 | |
CHOCHCHCH3 | 2-Butenal | 27 | A" | 122 | 58 | -64 | 2.097 | |
CH2CH2OH | 2-hydroxy ethyl radical | 1 | A' | 3626 | 2954 | -671 | 1.227 | |
CH3CSCH3 | Thioacetone | 17 | B1 | 153 | 81 | -73 | 1.899 | |
HNC | hydrogen isocyanide | 3 | Π | 477 | 791 | 314 | 0.603 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 1 | A' | 2960 | 221 | -2739 | 13.366 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 8 | A' | 726 | 1348 | 622 | 0.538 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 13 | A" | 3010 | 806 | -2204 | 3.736 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 69 | -57 | 1.829 | |
CH3CONH2 | Acetamide | 2 | A | 3450 | 3000 | -450 | 1.150 | |
CH3CH2OH | Ethanol | 20 | torsion | A" | 251 | 119 | -132 | 2.115 |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | -53 | -146 | -1.751 |
C2Cl6 | hexachloroethane | 12 | Eu | 169 | 106 | -63 | 1.601 | |
CH3SH+ | Methanethiol cation | 12 | A" | 178 | -37 | -215 | -4.786 | |
CH3CH2Cl | Ethyl chloride | 18 | torsion | A" | 251 | 179 | -72 | 1.401 |
CH3CHO | Acetaldehyde | 15 | torsion | A" | 150 | 76 | -74 | 1.962 |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 87 | -58 | 1.659 | |
CHONH2 | formamide | 1 | A' | 3564 | 3017 | -547 | 1.181 | |
CH3CH(CH3)CH3 | Isobutane | 24 | E | 280 | 179 | -101 | 1.564 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 18 | torsion | A" | 274 | 193 | -81 | 1.421 |
N(CH3)3 | Trimethylamine | 22 | E | 281 | 172 | -109 | 1.630 | |
C5H8 | 1,3-Butadiene, 2-methyl- | 32 | A" | 153 | 126 | -27 | 1.211 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 19 | A' | 212 | 172 | -40 | 1.232 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 33 | A" | 75 | 49 | -26 | 1.522 | |
CH3COCH2CH3 | 2-Butanone | 32 | torsion | A" | 106 | 60 | -46 | 1.781 |
CHClCCl2 | Trichloroethylene | 9 | A' | 178 | 133 | -45 | 1.340 | |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | -59 | -169 | -1.870 |
CF2CCl2 | difluorodichloroethylene | 6 | A2 | 167 | 139 | -28 | 1.205 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 41 | -68 | 2.675 | |
CH3CH2CH2CH3 | Butane | 34 | Bu | 1009 | 2923 | 1914 | 0.345 | |
CH2CHCHO | Acrolein | 18 | torsion | A" | 157 | 65 | -92 | 2.422 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 48 | -77 | 2.627 | |
C2H5CN | ethyl cyanide | 21 | torsion | A" | 222 | 151 | -71 | 1.472 |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 124 | -153 | 2.235 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 52 | 25 | 0.516 |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | -27 | -154 | -4.758 |
C4H4S | Thiophene | 14 | B1 | 452 | 371 | -81 | 1.217 | |
C6H14 | Hexane | 26 | Au | 216 | 169 | -47 | 1.278 | |
C6H14 | Hexane | 38 | Bg | 208 | 163 | -45 | 1.277 | |
C5H11N | Piperidine | 45 | A" | 254 | 194 | -60 | 1.310 | |
H2POH | Phosphinous acid | 7 | A" | 2278 | 2899 | 621 | 0.786 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 284 | -198 | 1.695 | |
HCCOH | ethynol | 2 | A' | 3340 | 2711 | -629 | 1.232 | |
XeH+ | Xenon, protonated | 1 | Σ | 2187 | 6 | -2182 | 378.202 | |
HNB | hydrogen nitrogen boron | 1 | Σ | 3694 | 3057 | -637 | 1.208 | |
ScH3 | Scandium trihydride | 3 | E' | 1488 | 2515 | 1028 | 0.591 | |
NH2NN+ | hydrazoic acid, protonated | 1 | A' | 3170 | 2748 | -422 | 1.153 | |
HSiF | fluorosilylene | 2 | A' | 861 | 687 | -174 | 1.253 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 427 | -366 | 1.857 | |
ONNO | NO dimer | 6 | B2 | 429 | 839 | 410 | 0.512 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 407 | 191 | 0.530 | |
HOSH | hydrogen thioperoxide | 1 | A | 3626 | 2853 | -772 | 1.271 | |
NNOH+ | Nitrous Oxide, O-protonated | 1 | A' | 3331 | 2645 | -686 | 1.259 | |
ZnCH2 | Zinc methylene | 2 | A1 | 1342 | 1072 | -269 | 1.251 | |
ONONO | Nitrosyl nitrite | 5 | A2 | 210 | 163 | -47 | 1.291 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 5069 | 1375 | 0.729 | |
CH3OCH3 | Dimethyl ether | 11 | torsion | A2 | 203 | 148 | -55 | 1.373 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 15 | -178 | 12.988 |
C2F4 | Tetrafluoroethylene | 5 | B1u | 1186 | 825 | -361 | 1.437 | |
CH3NHCH3 | Dimethylamine | 13 | A' | 230 | 185 | -45 | 1.245 | |
C4H8O2 | Ethyl acetate | 34 | A" | 136 | 86 | -50 | 1.574 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 116 | -138 | 2.195 |
C2H2O4 | Oxalic Acid | 13 | Bu | 3472 | 2653 | -819 | 1.309 | |
C2H2O4 | Oxalic Acid | 18 | Bu | 264 | 179 | -85 | 1.477 | |
CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 5 | A1 | 173 | 136 | -37 | 1.270 | |
N2H4 | Hydrazine | 1 | A | 3398 | 2986 | -412 | 1.138 | |
CFClCFCl | cis-1,2-dichloro-1,2-difluoroethylene | 5 | A1 | 169 | 128 | -41 | 1.319 | |
C2H5F | fluoroethane | 18 | torsion | A" | 243 | 149 | -94 | 1.632 |
CF2O | Carbonic difluoride | 4 | B1 | 774 | 641 | -133 | 1.207 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | 156 | -49 | 1.312 | |
NH2CN | cyanamide | 1 | A' | 3420 | 2973 | -447 | 1.150 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 18 | A | 117 | 47 | -70 | 2.466 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | torsion | A" | 129 | 81 | -48 | 1.588 |
C2H3NO3 | Oxamic acid | 12 | A' | 687 | 570 | -117 | 1.205 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | -31 | -193 | -5.175 | |
C3H6O | Oxetane | 18 | B1 | 90 | 220 | 130 | 0.408 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 195 | 134 | 0.314 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 27 | A | 132 | 95 | -37 | 1.389 | |
CH2CHOH | ethenol | 1 | A' | 3634 | 2981 | -652 | 1.219 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 | |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 20 | B1 | 288 | 211 | -77 | 1.363 | |
CCl3I | trichloroiodomethane | 6 | E | 188 | 141 | -47 | 1.336 | |
C5H6S | Thiophene, 3-methyl- | 28 | A" | 464 | 378 | -86 | 1.229 | |
CH3SSCH3 | Disulfide, dimethyl | 12 | A | 134 | 98 | -36 | 1.367 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 84 | -54 | 1.635 |
C6H8 | (E)-hexa-1,3,5-triene | 24 | Bg | 217 | 81 | -136 | 2.695 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 239 | -279 | 2.170 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 824 | 491 | 0.404 | |
C2Cl2 | dichloroacetylene | 5 | Πu | 172 | -320 | -492 | -0.538 | |
C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | -322 | -639 | -0.988 | |
LiH | Lithium Hydride | 1 | Σ | 1360 | 2126 | 766 | 0.640 | |
HClO4 | perchloric acid | 12 | A" | 191 | -151 | -342 | -1.264 | |
H2SO4 | Sulfuric acid | 9 | B | 3567 | 2613 | -954 | 1.365 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 369 | -137 | 1.373 | |
H2O+ | water cation | 1 | A1 | 3213 | 2767 | -445 | 1.161 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 280 | -98 | 1.349 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 241 | -152 | 1.629 | |
SbF3 | Antimony Trifluoride | 2 | A1 | 250 | 201 | -49 | 1.246 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 359 | -173 | 1.484 | |
SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 610 | -190 | 1.312 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 260 | -129 | 1.498 | |
IF5 | pentafluoroiodine | 8 | E | 324 | 172 | -152 | 1.887 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 190 | -215 | 2.136 | |
AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 548 | -186 | 1.339 | |
AsF5 | Arsenic pentafluoride | 3 | A2" | 787 | 637 | -150 | 1.235 | |
AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 70 | -53 | 1.765 | |
D2O | Deuterium oxide | 1 | A1 | 2671 | 1974 | -697 | 1.353 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 394 | -124 | 1.316 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 266 | -124 | 1.468 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 104 | -265 | 3.550 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 82 | -155 | 2.892 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 172 | -156 | 1.911 | |
HOCl | hypochlorous acid | 1 | A' | 3609 | 2757 | -853 | 1.309 | |
NH2OH | hydroxylamine | 2 | A' | 3294 | 2778 | -516 | 1.186 | |
PH3 | Phosphine | 3 | E | 2328 | 2929 | 601 | 0.795 | |
CH3OH2+ | Methanol, protonated | 10 | A" | 3605 | 2780 | -825 | 1.297 | |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 188 | -56 | 1.301 | |
HBr+ | hydrogen bromide cation | 1 | Σ | 2347 | 1199 | -1148 | 1.957 | |
GeCl4 | Germanium Tetrachloride | 2 | E | 134 | 101 | -33 | 1.331 | |
S8 | Octasulfur | 8 | E2 | 152 | 118 | -34 | 1.287 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 152 | -56 | 1.369 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 370 | -184 | 1.498 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 271 | -117 | 1.431 | |
GaP | Gallium monophosphide | 1 | Σ | 284 | 1355 | 1072 | 0.209 | |
C2- | carbon diatomic anion | 1 | Σg | 1758 | 2550 | 792 | 0.689 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | -217 | -726 | -2.347 | |
Ga2H6 | digallane | 1 | Ag | 2000 | 2566 | 566 | 0.780 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | -534 | -887 | -0.661 | |
NaLi | lithium sodium | 1 | Σ | 256 | 427 | 171 | 0.600 | |
P2H4 | Diphosphine | 8 | B | 2296 | 2911 | 615 | 0.789 | |
PI3 | Phosphorus triiodide | 3 | E | 325 | 552 | 227 | 0.589 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 327 | -145 | 1.444 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 369 | -113 | 1.306 | |
SiH3NH2 | Silane, amino | 10 | A" | 3547 | 2975 | -572 | 1.192 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 134 | -49 | 1.367 |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 389 | -115 | 1.295 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 469 | -123 | 1.263 | |
SiH2F2 | difluorosilane | 7 | B1 | 730 | 606 | -124 | 1.204 | |
BF2 | Boron difluoride radical | 2 | A1 | 525 | 381 | -144 | 1.376 | |
HSSSH | trisulfane | 5 | A' | 240 | 163 | -77 | 1.476 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 157 | -33 | 1.211 | |
AlH | aluminum monohydride | 1 | Σ | 1625 | 2624 | 999 | 0.619 | |
MgH+ | magnesium monohydride cation | 1 | Σ | 1635 | 2400 | 766 | 0.681 | |
AlH2 | aluminum dihydride | 3 | B2 | 1807 | 2700 | 893 | 0.669 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 476 | -120 | 1.252 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 230 | -60 | 1.261 | |
HDO | Water-d1 | 2 | A' | 2727 | 2006 | -721 | 1.359 | |
HBNH | Boranimine | 1 | Σ | 3711 | 3210 | -501 | 1.156 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 395 | 193 | 0.510 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 395 | -267 | 1.675 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 394 | 158 | 0.598 | |
BH3PH3 | borane phosphine | 1 | A1 | 2401 | 3003 | 602 | 0.800 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 265 | -115 | 1.437 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 506 | 198 | 0.609 | |
GeH2- | germylene anion | 1 | A1 | 1670 | 2582 | 912 | 0.647 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 61 | -97 | 2.584 | |
TiCl4 | Titanium tetrachloride | 3 | T2 | 498 | 414 | -84 | 1.202 | |
C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | -98 | -331 | -2.378 | |
HClO4 | perchloric acid | 1 | A' | 3557 | 2509 | -1048 | 1.417 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | -437 | -709 | -0.624 | |
BF3 | Borane, trifluoro- | 4 | E' | 480 | 329 | -151 | 1.459 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 449 | -126 | 1.281 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 401 | -119 | 1.298 | |
NH3 | Ammonia | 3 | E | 3444 | 3016 | -428 | 1.142 | |
H2SO4 | Sulfuric acid | 1 | A | 3563 | 2626 | -937 | 1.357 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 329 | -93 | 1.282 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 182 | -42 | 1.229 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 161 | -37 | 1.231 | |
H2O2 | Hydrogen peroxide | 1 | A | 3599 | 2833 | -766 | 1.270 | |
H2O2 | Hydrogen peroxide | 5 | B | 3608 | 2823 | -785 | 1.278 | |
N2 | Nitrogen diatomic | 1 | Σg | 1733 | 2393 | 660 | 0.724 | |
H2O | Water | 3 | B2 | 3756 | 2687 | -1069 | 1.398 | |
HNO2 | Nitrous acid | 1 | A' | 3591 | 2764 | -827 | 1.299 | |
HN3 | hydrogen azide | 1 | A' | 3340 | 2909 | -431 | 1.148 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 340 | -147 | 1.432 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 254 | -90 | 1.355 | |
GeF4 | Germanium tetrafluoride | 2 | E | 203 | 154 | -49 | 1.320 | |
TiF4 | Titanium tetrafluoride | 2 | E | 185 | 142 | -43 | 1.306 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 113 | -76 | 1.674 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 233 | -204 | 1.876 | |
AsF3 | Arsenic trifluoride | 2 | A1 | 337 | 221 | -116 | 1.528 | |
AsF3 | Arsenic trifluoride | 4 | E | 262 | 186 | -76 | 1.412 | |
AsF5 | Arsenic pentafluoride | 2 | A1' | 644 | 515 | -129 | 1.251 | |
AsF5 | Arsenic pentafluoride | 5 | E' | 811 | 625 | -186 | 1.297 | |
AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 197 | -175 | 1.890 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 128 | -114 | 1.893 | |
D2O | Deuterium oxide | 3 | B2 | 2788 | 1971 | -817 | 1.414 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 455 | -107 | 1.235 | |
LiF | lithium fluoride | 1 | Σ | 896 | 655 | -241 | 1.367 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 164 | -148 | 1.908 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 169 | -246 | 2.462 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 305 | -137 | 1.449 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 146 | -72 | 1.489 | |
NH2OH | hydroxylamine | 7 | A" | 3359 | 2949 | -410 | 1.139 | |
PH3 | Phosphine | 1 | A1 | 2323 | 2933 | 610 | 0.792 | |
ZnCl | Zinc monochloride | 1 | Σ | 388 | 929 | 541 | 0.417 | |
SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 211 | -43 | 1.205 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 151 | -36 | 1.239 | |
SiCl4 | Silane, tetrachloro- | 2 | E | 150 | 118 | -32 | 1.271 | |
H3BO3 | Boric acid | 6 | E' | 3706 | 2617 | -1089 | 1.416 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 20 | -62 | 4.005 |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 388 | -137 | 1.354 | |
NH2Cl | chloramine | 5 | A" | 3380 | 2920 | -460 | 1.157 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 295 | 186 | 0.370 | |
Al2H6 | dialane | 8 | B1u | 1259 | 2028 | 768 | 0.621 | |
Al2H6 | dialane | 12 | B2u | 1935 | 2779 | 844 | 0.696 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 1187 | 576 | 0.515 | |
Ga2H6 | digallane | 17 | B3u | 1273 | 1003 | -270 | 1.269 | |
CaOH | Calcium monohydroxide | 1 | Σ | 3847 | 2534 | -1313 | 1.518 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 207 | -74 | 1.356 | |
BH3CO | Borane carbonyl | 5 | E | 2444 | 3068 | 624 | 0.797 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 689 | 335 | 0.514 | |
P2H4 | Diphosphine | 2 | A | 2281 | 2907 | 626 | 0.785 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 328 | -89 | 1.272 |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 336 | -73 | 1.218 | |
SiHF3 | trifluorosilane | 3 | A1 | 425 | 314 | -111 | 1.355 | |
DO | Hydroxyl-d | 1 | Σ | 2632 | 2043 | -589 | 1.288 | |
SiH3NH2 | Silane, amino | 1 | A' | 3445 | 3029 | -416 | 1.137 | |
FSSF | Difluorodisulfane | 6 | B | 320 | 229 | -91 | 1.396 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 53 | -160 | 4.040 | |
PH2 | Phosphino radical | 1 | A1 | 2310 | 2921 | 611 | 0.791 | |
GeH3 | Germyl radical | 2 | A1 | 663 | 516 | -147 | 1.286 | |
BH | Boron monohydride | 1 | Σ | 2269 | 2976 | 707 | 0.762 | |
BH+ | boron monohydride cation | 1 | Σ | 2153 | 2808 | 655 | 0.767 | |
DOCl | Hypochlorous acid-d | 1 | A' | 2666 | 2004 | -662 | 1.330 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 103 | -132 | 2.279 | |
BH3NH3 | borane ammonia | 2 | A1 | 2299 | 3004 | 705 | 0.765 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2245 | 644 | 0.713 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 491 | -112 | 1.228 | |
AlF2Cl | Aluminum chloride difluoride | 6 | B2 | 200 | 157 | -43 | 1.275 | |
HPO | Hydrogen phosphorus oxide | 1 | A' | 2095 | 2783 | 688 | 0.753 | |
SiH2F2 | difluorosilane | 4 | A1 | 323 | 245 | -78 | 1.319 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 288 | -78 | 1.269 | |
HSiCl | Chlorosilylene | 2 | A' | 807 | 538 | -269 | 1.500 | |
HOF | Hypofluorous acid | 1 | A' | 3578 | 2803 | -774 | 1.276 | |
BH2NH2 | Boranamine | 1 | A1 | 3451 | 3036 | -415 | 1.137 | |
BH2NH2 | Boranamine | 9 | B2 | 3534 | 3127 | -407 | 1.130 | |
SiF3 | Silicon trifluoride radical | 1 | A1 | 835 | 567 | -268 | 1.473 | |
SiF3 | Silicon trifluoride radical | 3 | E | 959 | 777 | -181 | 1.233 | |
SiF3+ | Silicon trifluoride cation | 3 | E' | 1160 | 840 | -320 | 1.381 | |
BF4- | tetrafluoroboron anion | 4 | T2 | 524 | 417 | -107 | 1.257 | |
FHF- | Hydrogen difluoride anion | 3 | Πu | 1286 | 843 | -444 | 1.526 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 206 | -353 | 2.715 | |
BH3PH3 | borane phosphine | 7 | E | 2426 | 3112 | 686 | 0.779 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 322 | -170 | 1.528 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 255 | -219 | 1.858 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 147 | -265 | 2.795 | |
SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 369 | -101 | 1.274 | |
NH2NN+ | hydrazoic acid, protonated | 7 | A" | 3280 | 2762 | -518 | 1.187 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2830 | 622 | 0.780 | |
ONNO | NO dimer | 3 | A1 | 135 | 278 | 144 | 0.484 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -325 | -442 | -0.361 |
ClONO | chlorine nitrite | 4 | A' | 406 | 715 | 309 | 0.568 | |
ZnCH2 | Zinc methylene | 6 | B2 | 544 | 445 | -99 | 1.221 | |
C60 | Buckminsterfullerene | 2 | Ag | 498 | 1709 | 1211 | 0.291 | |
C4H4 | cyclobutadiene | 11 | B2g | 531 | 953 | 422 | 0.557 | |
BeO | beryllium oxide | 1 | Σ | 1435 | 1962 | 528 | 0.731 | |
NaOH | sodium hydroxide | 1 | Σ | 3637 | 2588 | -1049 | 1.406 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 207 | -143 | 1.692 | |
C3H5+ | Allyl cation | 9 | A2 | 603 | 421 | -182 | 1.432 | |
SnH4 | Stannane | 1 | A1 | 1908 | 2578 | 670 | 0.740 | |
SnH4 | Stannane | 3 | T2 | 1905 | 2589 | 683 | 0.736 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 2622 | -694 | 1.265 | |
HOCO | Hydrocarboxyl radical | 1 | A' | 3636 | 2691 | -945 | 1.351 | |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 27 | -331 | 13.081 |
HCCN | cyanomethylene | 5 | Π | 129 | 467 | 338 | 0.276 | |
CHF2 | difluoromethyl radical | 3 | A' | 949 | 547 | -402 | 1.735 | |
ClNO | Nitrosyl chloride | 3 | A' | 332 | 520 | 188 | 0.639 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 287 | -101 | 1.352 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 441 | -98 | 1.222 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 236 | -233 | 1.988 | |
CCl3 | Trichloromethyl radical | 2 | A1 | 251 | 170 | -81 | 1.476 | |
CH2CHO | Vinyloxy radical | 11 | A" | 557 | 862 | 305 | 0.646 | |
CH2Cl+ | chloromethyl cation | 5 | B2 | 3109 | 2706 | -403 | 1.149 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 3 | A' | 1446 | 723 | -723 | 2.001 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 10 | A' | 251 | 2880 | 2629 | 0.087 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 12 | A" | 3010 | 89 | -2921 | 33.816 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 17 | A" | 763 | 2802 | 2039 | 0.272 | |
C5H11N | Piperidine | 24 | A' | 404 | 329 | -75 | 1.227 | |
C2F4 | Tetrafluoroethylene | 2 | Ag | 778 | 477 | -301 | 1.630 | |
C2F4 | Tetrafluoroethylene | 6 | B1u | 558 | 400 | -158 | 1.394 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | -20 | -80 | -2.950 | |
CH3CH2CHO | Propanal | 23 | A" | 220 | 139 | -81 | 1.582 | |
CH3NHCH3 | Dimethylamine | 24 | torsion | A" | 257 | 142 | -115 | 1.804 |
CH3NHCH3 | Dimethylamine | 24 | torsion | A" | 257 | 142 | -115 | 1.804 |
C2Cl4 | Tetrachloroethylene | 3 | Ag | 237 | -776 | -1013 | -0.305 | |
N2H4 | Hydrazine | 6 | A | 780 | 1213 | 433 | 0.643 | |
CH3CHFCH3 | 2-Fluoropropane | 15 | A' | 262 | 163 | -99 | 1.608 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 133 | -110 | 1.831 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 6 | torsion | A2 | 225 | 131 | -94 | 1.713 |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -69 | -117 | -0.695 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | -50 | -290 | -4.818 |
CH2FCH2CH3 | 1-Fluoropropane | 26 | A | 213 | 166 | -47 | 1.284 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 142 | 52 | 0.633 | |
CH2CO | Ketene | 5 | B1 | 588 | 964 | 376 | 0.610 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 211 | -117 | 1.554 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 619 | -196 | 1.317 | |
CI4 | tetraiodomethane | 2 | E | 90 | 65 | -25 | 1.391 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 26 | A" | 240 | 162 | -78 | 1.480 | |
CH3OC2H5 | Ethane, methoxy- | 30 | A" | 115 | 65 | -50 | 1.757 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | 74 | -49 | 1.665 |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 29 | A | 245 | 178 | -67 | 1.379 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 43 | -59 | 2.374 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 43 | -59 | 2.374 |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 30 | A | 82 | 45 | -37 | 1.834 | |
C2H4F2 | 1,2-difluoroethane | 10 | torsion | Au | 117 | 63 | -54 | 1.867 |
C2H4F2 | 1,2-difluoroethane | 10 | A | 147 | 81 | -66 | 1.821 | |
CH3ONO | Methyl nitrite | 10 | A' | 346 | 256 | -90 | 1.353 | |
CH3PHCH3 | dimethylphosphine | 13 | A' | 191 | 128 | -63 | 1.489 | |
C2F2 | difluoroacetylene | 4 | Πg | 270 | 169 | -101 | 1.600 | |
C6H8 | (E)-hexa-1,3,5-triene | 19 | Au | 90 | 37 | -53 | 2.430 | |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 212 | 99 | 0.532 | |
C4H10O | Ethoxy ethane | 19 | A2 | 230 | 98 | -132 | 2.356 | |
C2H2+ | acetylene cation | 1 | Σg | 3306 | 2858 | -448 | 1.157 | |
HCN+ | hydrogen cyanide cation | 1 | Σ | 3050 | 2636 | -414 | 1.157 | |
C3H8 | Propane | 14 | torsion | A2 | 216 | 141 | -75 | 1.534 |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 108 | -177 | 2.629 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 670 | -226 | 1.338 | |
C2H5Br | Ethyl bromide | 18 | torsion | A" | 247 | 190 | -57 | 1.300 |
CH2NOH | formaldoxime | 1 | A' | 3650 | 2920 | -730 | 1.250 | |
CH3CH(CH3)CH3 | Isobutane | 12 | A2 | 198 | 138 | -60 | 1.440 | |
N(CH3)3 | Trimethylamine | 11 | A2 | 255 | 143 | -112 | 1.786 | |
C3H6O | Propylene oxide | 24 | torsion | A | 200 | 92 | -108 | 2.166 |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 37 | A" | 235 | 196 | -39 | 1.201 | |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | 143 | -47 | 1.333 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 226 | -50 | 1.223 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 27 | A | 108 | 85 | -23 | 1.275 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | torsion | Au | 118 | 86 | -32 | 1.366 |
CH3CH2CH2Br | n-propyl bromide | 26 | A" | 232 | 164 | -68 | 1.414 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 78 | -110 | 2.424 | |
C5H12 | Pentane | 23 | A2 | 131 | 77 | -54 | 1.701 | |
C5H12 | Pentane | 32 | B1 | 215 | 164 | -51 | 1.311 | |
F3- | trifluoride anion | 2 | Σu | 550 | -285 | -835 | -1.929 | |
H2POH | Phosphinous acid | 1 | A' | 3644 | 2904 | -739 | 1.255 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 206 | -113 | 1.550 | |
HCCOH | ethynol | 1 | A' | 3501 | 3065 | -436 | 1.142 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 415 | -125 | 1.302 | |
ScH | Scandium monohydride | 1 | Σ | 1547 | 2438 | 891 | 0.635 | |
C5H6 | Propellane | 9 | A2" | 615 | 507 | -108 | 1.213 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2466 | 845 | 0.657 | |
HSiF | fluorosilylene | 3 | A' | 838 | 294 | -544 | 2.846 | |
HCNH+ | N-protonated HCN | 1 | Σ | 3483 | 2905 | -578 | 1.199 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 361 | -109 | 1.301 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 180 | 80 | 0.557 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | 362 | 150 | 0.586 | |
BrONO | Bromine nitrite | 4 | A' | 420 | 645 | 225 | 0.651 | |
HSO3 | Hydroxysulfonyl radical | 1 | A | 3540 | 2640 | -900 | 1.341 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1064 | -232 | 1.218 | |
ZnCH2 | Zinc methylene | 1 | A1 | 2959 | 2422 | -536 | 1.221 | |
ZnCH2 | Zinc methylene | 4 | B1 | 525 | 1013 | 488 | 0.518 | |
SeS | Selenium monosulfide | 1 | Σ | 552 | 312 | -239 | 1.766 | |
NaBr | Sodium Bromide | 1 | Σ | 299 | 194 | -105 | 1.539 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 418 | -115 | 1.275 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 182 | -105 | 1.577 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 182 | -105 | 1.577 |
MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2340 | 768 | 0.672 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 139 | -232 | 2.666 |
H2O | Water | 1 | A1 | 3657 | 2778 | -879 | 1.316 | |
H2O+ | water cation | 3 | B2 | 3259 | 2627 | -632 | 1.241 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 380 | -150 | 1.396 | |
F2SO | Thionyl Fluoride | 5 | A" | 747 | 545 | -202 | 1.371 | |
GeF4 | Germanium tetrafluoride | 4 | T2 | 274 | 211 | -62 | 1.296 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 155 | -73 | 1.473 | |
SiF4 | Silicon tetrafluoride | 3 | T2 | 1032 | 833 | -199 | 1.238 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 146 | -172 | 2.173 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 33 | -231 | 8.029 | |
AlH3 | aluminum trihydride | 3 | E' | 1883 | 2765 | 882 | 0.681 | |
AsF5 | Arsenic pentafluoride | 4 | A2" | 400 | 180 | -220 | 2.223 | |
AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 167 | -219 | 2.310 | |
BeH2 | beryllium dihydride | 2 | Σu | 2159 | 3004 | 845 | 0.719 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 128 | -222 | 2.735 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 305 | -104 | 1.339 | |
SiHCl3 | Trichlorosilane | 6 | E | 176 | 136 | -40 | 1.298 | |
SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 180 | -41 | 1.230 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 235 | -47 | 1.200 | |
H3BO3 | Boric acid | 1 | A' | 3705 | 2626 | -1079 | 1.411 | |
SiO | Silicon monoxide | 1 | Σ | 1230 | 356 | -874 | 3.459 | |
S8 | Octasulfur | 11 | E3 | 248 | 206 | -42 | 1.202 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 422 | 157 | 0.629 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | -77 | -140 | -0.818 |
SiF | silicon monofluoride | 1 | Σ | 848 | 1694 | 847 | 0.500 | |
Al2H6 | dialane | 16 | B3u | 1917 | 2748 | 831 | 0.698 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 256 | -77 | 1.302 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 125 | -63 | 1.505 |
C4 | Carbon tetramer | 3 | Σu | 1549 | 2161 | 613 | 0.717 | |
AsP | Arsenic monophosphide | 1 | Σ | 600 | 996 | 396 | 0.603 | |
Li3 | Lithium trimer | 1 | A1 | 302 | 1413 | 1111 | 0.214 | |
P2H4 | Diphosphine | 9 | B | 2281 | 2904 | 623 | 0.786 | |
SiI4 | silicon tetraiodide | 3 | T2 | 405 | 297 | -108 | 1.365 | |
HOBr | Hypobromous acid | 1 | A' | 3615 | 2729 | -886 | 1.325 | |
HSiBr | monobromosilylene | 2 | A' | 772 | 562 | -210 | 1.374 | |
GaH | Gallium monohydride | 1 | Σ | 1548 | 2349 | 801 | 0.659 | |
GeH | germylidene | 1 | Σ | 1760 | 2325 | 565 | 0.757 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 198 | -103 | 1.521 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 349 | -167 | 1.479 | |
BH3NH3 | borane ammonia | 5 | A1 | 603 | 1020 | 417 | 0.591 | |
N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 331 | -92 | 1.279 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 229 | -126 | 1.550 | |
SF2 | sulfur difluoride | 3 | B2 | 813 | 653 | -160 | 1.244 | |
SiH2F2 | difluorosilane | 9 | B2 | 903 | 726 | -177 | 1.245 | |
HOClO | Chlorous acid | 1 | A | 3557 | 2670 | -887 | 1.332 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 414 | -108 | 1.262 | |
HOI | Hypoiodous acid | 1 | A' | 3626 | 2617 | -1009 | 1.385 | |
AlH2 | aluminum dihydride | 1 | A1 | 1770 | 2633 | 863 | 0.672 | |
NH2F | monofluoroamine | 5 | A" | 3346 | 2942 | -404 | 1.137 | |
C5H6N+ | Pyridinium | 1 | A1 | 3382 | 2893 | -489 | 1.169 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 676 | -151 | 1.224 | |
BH3PH3 | borane phosphine | 2 | A1 | 2363 | 2938 | 575 | 0.804 | |
HOCH | hydroxycarbene | 1 | A' | 3501 | 2819 | -681 | 1.242 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 1055 | 400 | 0.621 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 2 | A' | 2960 | 278 | -2682 | 10.653 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 14 | A" | 1259 | 974 | -285 | 1.292 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 58 | -33 | 1.574 | |
CH2CHCH3 | Propene | 21 | torsion | A" | 174 | 81 | -93 | 2.151 |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 21 | B1 | 196 | 87 | -109 | 2.240 | |
C2F4 | Tetrafluoroethylene | 1 | Ag | 1872 | 1559 | -313 | 1.201 | |
C2F4 | Tetrafluoroethylene | 10 | B3g | 1340 | 934 | -406 | 1.434 | |
C2Cl4 | Tetrachloroethylene | 6 | B1u | 310 | 256 | -54 | 1.213 | |
C2Cl4 | Tetrachloroethylene | 9 | B2u | 176 | -101 | -277 | -1.746 | |
C2Cl4 | Tetrachloroethylene | 10 | B3g | 1000 | 1638 | 638 | 0.610 | |
C4H8O2 | Ethyl acetate | 33 | A" | 209 | 168 | -41 | 1.247 | |
C3H4N2 | 1H-Pyrazole | 1 | A' | 3523 | 2987 | -536 | 1.179 | |
CH2N4 | 1H-Tetrazole | 1 | A' | 3447 | 2953 | -494 | 1.167 | |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 293 | -84 | 1.286 |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 293 | -84 | 1.286 |
CF2O | Carbonic difluoride | 6 | B2 | 626 | 505 | -121 | 1.240 | |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 10 | Au | 82 | 51 | -31 | 1.614 | |
HOCN | cyanic acid | 1 | A' | 3610 | 2707 | -903 | 1.334 | |
CH2FCH2CH3 | 1-Fluoropropane | 26 | A" | 210 | 164 | -46 | 1.278 | |
HCNO | fulminic acid | 4 | Π | 537 | 829 | 292 | 0.648 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 506 | 282 | 0.443 |
CH3OC2H5 | Ethane, methoxy- | 28 | A" | 278 | 170 | -108 | 1.634 | |
CH2CHCHClCH3 | 1-Butene, 3-chloro- | 30 | A | 92 | 53 | -39 | 1.744 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 806 | -2273 | 3.821 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 83 | -34 | 1.412 |
CH3SSCH3 | Disulfide, dimethyl | 24 | B | 134 | 92 | -42 | 1.454 | |
C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 74 | -34 | 1.454 | |
CH3PHCH3 | dimethylphosphine | 4 | A' | 2288 | 2879 | 591 | 0.795 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 22 | -39 | 2.814 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 838 | 388 | 0.537 | |
LiOH | lithium hydroxide | 3 | Π | 257 | -365 | -622 | -0.702 | |
SiF2 | Silicon difluoride | 2 | A1 | 345 | 79 | -266 | 4.368 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 514 | -136 | 1.265 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 905 | 400 | 0.558 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 989 | 383 | 0.613 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 476 | -140 | 1.294 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 398 | -127 | 1.320 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 524 | 290 | 0.447 |
C3H3 | Propargyl radical | 7 | B1 | 490 | 834 | 344 | 0.587 | |
HNCS | Isothiocyanic acid | 1 | A' | 3539 | 3005 | -533 | 1.177 | |
CHOCHCHCH3 | 2-Butenal | 26 | A" | 173 | 91 | -82 | 1.910 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 197 | -43 | 1.220 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 53 | -84 | 2.591 | |
CH3CONH2 | Acetamide | 1 | A | 3550 | 3023 | -527 | 1.174 | |
CH3CH2OH | Ethanol | 21 | torsion | A" | 200 | 76 | -124 | 2.643 |
HCOOH | Formic acid | 1 | A' | 3570 | 2842 | -728 | 1.256 | |
CH3COOH | Acetic acid | 1 | A' | 3583 | 2955 | -628 | 1.212 | |
CH3COCH3 | Acetone | 17 | torsion | B1 | 125 | 85 | -40 | 1.467 |
C2H6 | Ethane | 4 | torsion | A1u | 289 | 193 | -96 | 1.494 |
CH3NH2 | methyl amine | 10 | A" | 3427 | 2981 | -446 | 1.150 | |
C2H5I | Ethyl iodide | 18 | A" | 258 | 177 | -81 | 1.459 | |
CH2I2 | Diiodomethane | 5 | A2 | 1155 | 934 | -221 | 1.236 | |
CHONH2 | formamide | 2 | A' | 3439 | 3000 | -439 | 1.146 | |
CH3SCH3 | Dimethyl sulfide | 15 | B1 | 183 | 116 | -67 | 1.579 | |
CF4 | Carbon tetrafluoride | 4 | T2 | 631 | 526 | -106 | 1.201 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 32 | A" | 227 | 151 | -76 | 1.502 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | -36 | -123 | -2.431 |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 15 | -121 | 8.822 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 49 | -17 | 1.333 | |
C6H4Cl2 | 1,2-dichlorobenzene | 16 | A2 | 152 | 125 | -27 | 1.219 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 96 | -26 | 1.265 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 2964 | 2000 | 0.325 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | torsion | Au | 123 | 88 | -35 | 1.399 |
C3H6O | 2-Propen-1-ol | 1 | A | 3675 | 2966 | -709 | 1.239 | |
CH2CHOCHCH2 | Vinyl ether | 27 | torsion | A | 85 | 42 | -43 | 2.039 |
C6H14 | Hexane | 27 | Au | 94 | 74 | -20 | 1.274 | |
C3H6O3 | 1,3,5-Trioxane | 7 | A1 | 476 | 387 | -89 | 1.229 | |
C3H6O3 | 1,3,5-Trioxane | 20 | E | 307 | 242 | -65 | 1.269 |