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
AM1
Calculated values were scaled by 0.9535.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3CH2OH | Ethanol | 21 | torsion | A" | 200 | 117 | -83 | 1.703 |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 72 | -190 | 3.636 | |
C2H6 | Ethane | 4 | torsion | A1u | 289 | 192 | -97 | 1.507 |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -671 | -755 | -0.125 |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | -472 | -1232 | -1.610 | |
CH3SH | Methanethiol | 3 | A' | 2597 | 1953 | -644 | 1.330 | |
CH3SH+ | Methanethiol cation | 12 | A" | 178 | -70 | -248 | -2.559 | |
C2H5Br | Ethyl bromide | 18 | torsion | A" | 247 | 164 | -83 | 1.503 |
C3H8 | Propane | 14 | torsion | A2 | 216 | 133 | -83 | 1.619 |
C3H8 | Propane | 20 | torsion | B1 | 268 | 173 | -95 | 1.551 |
C2H5I | Ethyl iodide | 18 | A" | 258 | 163 | -95 | 1.585 | |
CH3CHO | Acetaldehyde | 15 | torsion | A" | 150 | 88 | -62 | 1.695 |
CH3CHO+ | acetaldehyde cation | 15 | A" | 145 | 73 | -72 | 1.983 | |
CH3CH2SH | ethanethiol | 6 | A | 2591 | 1950 | -641 | 1.329 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 547 | -157 | 1.287 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 101 | -184 | 2.818 | |
CH2I2 | Diiodomethane | 5 | A2 | 1155 | 891 | -264 | 1.296 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 673 | -223 | 1.331 | |
CH3SCH3 | Dimethyl sulfide | 11 | torsion | A2 | 175 | 103 | -72 | 1.705 |
CH3SCH3 | Dimethyl sulfide | 15 | B1 | 183 | 93 | -90 | 1.971 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | -78 | -250 | -2.205 | |
CH3CH(CH3)CH3 | Isobutane | 12 | A2 | 198 | 125 | -73 | 1.582 | |
CH3CH(CH3)CH3 | Isobutane | 24 | E | 280 | 163 | -117 | 1.714 | |
CH3CHClCH3 | Propane, 2-chloro- | 15 | A' | 253 | 166 | -87 | 1.523 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 144 | -132 | 1.920 | |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 77 | -89 | 2.145 |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 6 | A' | 2570 | 1955 | -615 | 1.315 | |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 37 | A" | 235 | 156 | -79 | 1.502 | |
C(CH3)3SH | 2-Propanethiol, 2-methyl- | 39 | A" | 190 | 101 | -89 | 1.878 | |
SiCl3CH3 | methyltrichlorosilane | 4 | A1 | 458 | 348 | -110 | 1.315 | |
SiCl3CH3 | methyltrichlorosilane | 10 | E | 580 | 412 | -168 | 1.407 | |
C3F8 | perfluoropropane | 9 | A1 | 151 | 114 | -37 | 1.325 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 219 | -57 | 1.262 | |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 48 | -18 | 1.368 | |
CF2CCl2 | difluorodichloroethylene | 6 | A2 | 167 | 120 | -47 | 1.393 | |
C2ClF3 | Ethene, chlorotrifluoro- | 12 | A" | 174 | 133 | -41 | 1.312 | |
C6H4Cl2 | 1,2-dichlorobenzene | 16 | A2 | 152 | 116 | -36 | 1.309 | |
C6H5CHO | benzaldehyde | 36 | torsion | A" | 111 | 74 | -37 | 1.497 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 91 | -31 | 1.340 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | torsion | Au | 118 | 68 | -50 | 1.725 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 52 | -39 | 1.751 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 450 | -992 | 3.205 | |
CH3CH2CH2CH3 | Butane | 13 | Au | 2930 | 1155 | -1775 | 2.536 | |
CH3CH2CH2CH3 | Butane | 18 | torsion | Au | 194 | 1329 | 1135 | 0.146 |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2920 | 1459 | 0.500 | |
CH3CH2CH2CH3 | Butane | 34 | Bu | 1009 | 2957 | 1948 | 0.341 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3010 | 2046 | 0.320 | |
CH2CHCHO | Acrolein | 18 | torsion | A" | 157 | 83 | -74 | 1.901 |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 71 | -52 | 1.725 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 69 | -56 | 1.804 | |
C2H5CN | ethyl cyanide | 21 | torsion | A" | 222 | 143 | -79 | 1.547 |
C3H6O | 2-Propen-1-ol | 23 | A | 277 | 183 | -94 | 1.511 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 45 | -143 | 4.136 | |
CH2CHOCHCH2 | Vinyl ether | 26 | A | 187 | 139 | -48 | 1.346 | |
CH2CHOCHCH2 | Vinyl ether | 27 | torsion | A | 85 | 66 | -19 | 1.285 |
C5H11N | Piperidine | 24 | A' | 404 | 293 | -111 | 1.379 | |
C5H11N | Piperidine | 25 | A' | 246 | 188 | -58 | 1.308 | |
C5H11N | Piperidine | 45 | A" | 254 | 185 | -69 | 1.376 | |
CH2CHCH3 | Propene | 21 | torsion | A" | 174 | 102 | -72 | 1.713 |
CH3OCH3 | Dimethyl ether | 11 | torsion | A2 | 203 | 136 | -67 | 1.491 |
CH3OCH3 | Dimethyl ether | 15 | torsion | B1 | 242 | 183 | -59 | 1.325 |
C3F6 | hexafluoropropene | 21 | A" | 60 | -14 | -74 | -4.428 | |
CH3CH2CHO | Propanal | 23 | A" | 220 | 137 | -83 | 1.602 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 50 | -85 | 2.689 |
CO2 | Carbon dioxide | 3 | Πu | 667 | 501 | -166 | 1.332 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 25 | -119 | 5.713 | |
C4H8O2 | Ethyl acetate | 33 | A" | 209 | 150 | -59 | 1.389 | |
C4H8O2 | Ethyl acetate | 34 | A" | 136 | 102 | -34 | 1.329 | |
C2H2O4 | Oxalic Acid | 8 | Au | 664 | 484 | -180 | 1.372 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 370 | 116 | 0.686 | |
N2H4 | Hydrazine | 6 | A | 780 | 1172 | 392 | 0.666 | |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 236 | -141 | 1.596 |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 236 | -141 | 1.596 |
CFClCFCl | cis-1,2-dichloro-1,2-difluoroethylene | 7 | A2 | 150 | 113 | -37 | 1.333 | |
CF2O | Carbonic difluoride | 3 | A1 | 584 | 445 | -139 | 1.312 | |
CF2O | Carbonic difluoride | 4 | B1 | 774 | 613 | -161 | 1.262 | |
CF2O | Carbonic difluoride | 6 | B2 | 626 | 479 | -147 | 1.307 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 17 | -58 | 4.372 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 10 | Au | 82 | 26 | -56 | 3.198 | |
CFClCClF | trans-1,2-dichloro-1,2-difluoroethylene | 7 | Au | 140 | 103 | -37 | 1.354 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | 143 | -62 | 1.437 | |
C6F6 | hexafluorobenzene | 20 | E2u | 137 | 101 | -36 | 1.361 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 730 | 322 | 0.559 |
CH3CHFCH3 | 2-Fluoropropane | 15 | A' | 262 | 148 | -114 | 1.766 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 116 | -127 | 2.095 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 18 | A | 117 | 30 | -87 | 3.950 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -45 | -93 | -1.070 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 50 | -190 | 4.842 |
CH2FCH2CH3 | 1-Fluoropropane | 26 | A" | 210 | 150 | -60 | 1.399 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | torsion | A" | 129 | 76 | -53 | 1.704 |
CH2FCH2CH3 | 1-Fluoropropane | 26 | A | 213 | 153 | -60 | 1.397 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | A | 141 | 83 | -58 | 1.706 | |
F2CCCF2 | tetrafluoroallene | 4 | B1 | 165 | 130 | -35 | 1.273 | |
F2CCCF2 | tetrafluoroallene | 11 | E | 90 | 137 | 47 | 0.659 | |
CH2CO | Ketene | 5 | B1 | 588 | 867 | 279 | 0.678 | |
C3H6O | Oxetane | 18 | B1 | 90 | 233 | 143 | 0.385 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 181 | 120 | 0.338 | |
CI4 | tetraiodomethane | 2 | E | 90 | 63 | -27 | 1.422 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 26 | A" | 240 | 152 | -88 | 1.576 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 27 | torsion | A" | 119 | 74 | -45 | 1.597 |
CH2ClCH2CH3 | Propane, 1-chloro- | 26 | A | 212 | 154 | -58 | 1.380 | |
CH2ClCH2CH3 | Propane, 1-chloro- | 27 | A | 132 | 86 | -46 | 1.544 | |
CH3OC2H5 | Ethane, methoxy- | 28 | A" | 278 | 165 | -113 | 1.685 | |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 114 | -134 | 2.179 | |
CH3OC2H5 | Ethane, methoxy- | 30 | A" | 115 | 72 | -43 | 1.591 | |
Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | 106 | -28 | 1.266 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 735 | -2343 | 4.187 | |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 28 | A | 195 | 154 | -41 | 1.265 | |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 29 | A | 151 | 98 | -53 | 1.541 | |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 30 | A | 82 | 46 | -36 | 1.783 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 102 | -157 | 2.534 | |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 14 | A2 | 260 | 162 | -98 | 1.606 | |
CH3CCl2CH3 | Propane, 2,2-dichloro- | 20 | B1 | 288 | 185 | -103 | 1.553 | |
C2H4F2 | 1,2-difluoroethane | 10 | torsion | Au | 117 | 65 | -52 | 1.808 |
C2H4F2 | 1,2-difluoroethane | 10 | A | 147 | 64 | -83 | 2.288 | |
CH3PHCH3 | dimethylphosphine | 13 | A' | 191 | 112 | -79 | 1.710 | |
CH3PHCH3 | dimethylphosphine | 24 | A" | 184 | 96 | -88 | 1.910 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 73 | -65 | 1.897 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | A | 128 | 75 | -53 | 1.697 | |
C5H8O | Methyl cyclopropyl ketone | 35 | A" | 125 | 96 | -29 | 1.304 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 34 | -27 | 1.800 | |
CH2CHCH2F | Allyl Fluoride | 21 | torsion | A" | 164 | 94 | -70 | 1.751 |
CH2CHCH2F | Allyl Fluoride | 21 | A | 108 | 33 | -75 | 3.278 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 669 | 219 | 0.672 | |
HCCCN | Cyanoacetylene | 7 | Π | 222 | 325 | 103 | 0.684 | |
C4H4 | cyclobutadiene | 11 | B2g | 531 | 841 | 310 | 0.632 | |
GeO2 | Germanium dioxide | 2 | Σu | 1062 | 699 | -363 | 1.519 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 90 | -106 | 2.184 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 153 | -103 | 1.674 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 218 | -132 | 1.607 | |
CF3OH | trifluoromethanol | 8 | A' | 440 | 349 | -91 | 1.261 | |
Si2H6 | disilane | 2 | A1g | 909 | 683 | -226 | 1.331 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 44 | -87 | 2.982 |
Si2H6 | disilane | 6 | A2u | 844 | 668 | -176 | 1.263 | |
Si2H6 | disilane | 9 | Eg | 625 | 448 | -177 | 1.396 | |
CH3OCH2CN | Methoxyacetonitrile | 24 | A | 113 | 89 | -24 | 1.273 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 493 | -157 | 1.319 | |
C3H5 | Allyl radical | 9 | A2 | 549 | 426 | -123 | 1.290 | |
CH2NH+ | Methanimine cation | 4 | A' | 1370 | 1827 | 457 | 0.750 | |
C2H- | Ethynyl anion | 3 | Π | 505 | 796 | 291 | 0.634 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 533 | 161 | 0.697 |
C2H+ | Ethynyl cation | 3 | Π | 550 | 794 | 244 | 0.692 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 15 | -155 | 11.522 |
CF3 | Trifluoromethyl radical | 2 | A1 | 701 | 555 | -146 | 1.264 | |
CF3+ | Trifluoromethyl cation | 2 | A2" | 809 | 601 | -208 | 1.346 | |
CH2 | Methylene | 2 | A1 | 963 | 698 | -265 | 1.380 | |
CH2+ | methylene cation | 2 | A1 | 968 | 376 | -593 | 2.578 | |
HOCO | Hydrocarboxyl radical | 5 | A' | 620 | 457 | -163 | 1.356 | |
HOCO | Hydrocarboxyl radical | 6 | A" | 508 | 395 | -113 | 1.286 | |
HCO | Formyl radical | 1 | A' | 2434 | 3027 | 592 | 0.804 | |
HCCN | cyanomethylene | 5 | Π | 129 | -113 | -242 | -1.143 | |
C2H3 | vinyl | 7 | A' | 674 | 272 | -402 | 2.481 | |
CHF2 | difluoromethyl radical | 3 | A' | 949 | 574 | -375 | 1.654 | |
ClNO | Nitrosyl chloride | 3 | A' | 332 | 485 | 153 | 0.685 | |
CH3SO2NH2 | methanesulfonamide | 19 | A" | 1166 | 912 | -254 | 1.279 | |
CCl3 | Trichloromethyl radical | 2 | A1 | 251 | 133 | -118 | 1.883 | |
HO2 | Hydroperoxy radical | 3 | A' | 1098 | 1553 | 455 | 0.707 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 325 | 135 | 0.585 | |
SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 393 | -134 | 1.340 | |
SiH2Cl2 | dichlorosilane | 4 | A1 | 188 | 148 | -40 | 1.269 | |
SiH2Cl2 | dichlorosilane | 7 | B1 | 602 | 455 | -147 | 1.322 | |
SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 424 | -166 | 1.391 | |
CBr2 | dibromomethylene | 1 | A1 | 598 | 379 | -219 | 1.579 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 596 | 194 | 0.675 | |
HCP+ | Phosphaethyne cation | 3 | Π | 718 | 1369 | 652 | 0.524 | |
HNC+ | hydrogen isocyanide cation | 3 | Π | 578 | 412 | -166 | 1.402 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 896 | -256 | 1.286 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1001 | -360 | 1.360 | |
SeS- | selenium monosulfide anion | 1 | Σ | 466 | 3 | -463 | 180.326 | |
NaBr | Sodium Bromide | 1 | Σ | 299 | 197 | -102 | 1.516 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 416 | -159 | 1.383 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 401 | -132 | 1.331 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 133 | -41 | 1.307 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 367 | -153 | 1.419 | |
HF+ | hydrogen fluoride cation | 1 | Σ | 2913 | 3609 | 696 | 0.807 | |
HNO3 | Nitric acid | 5 | A' | 879 | 1259 | 380 | 0.698 | |
H2O2 | Hydrogen peroxide | 3 | A | 877 | 1335 | 458 | 0.657 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 178 | -193 | 2.087 |
N2 | Nitrogen diatomic | 1 | Σg | 1733 | 2357 | 624 | 0.735 | |
F2 | Fluorine diatomic | 1 | Σg | 894 | 1301 | 407 | 0.687 | |
O2 | Oxygen diatomic | 1 | Σg | 1556 | 1996 | 439 | 0.780 | |
GeH4 | Germane | 2 | E | 931 | 643 | -288 | 1.447 | |
GeH4 | Germane | 4 | T2 | 819 | 586 | -233 | 1.399 | |
HN3+ | Hydrazoic acid cation | 2 | A' | 1850 | 2268 | 418 | 0.816 | |
H2S | Hydrogen sulfide | 1 | A1 | 2615 | 1977 | -638 | 1.322 | |
H2S | Hydrogen sulfide | 3 | B2 | 2626 | 1943 | -683 | 1.352 | |
H2S+ | Hydrogen sulfide cation | 1 | A1 | 2496 | 1755 | -741 | 1.422 | |
H2Se+ | Hydrogen selenide cation | 1 | A1 | 2267 | 312 | -1955 | 7.273 | |
H2Se+ | Hydrogen selenide cation | 2 | A1 | 1017 | -58 | -1075 | -17.527 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 111 | -54 | 1.492 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 950 | -385 | 1.405 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 290 | -87 | 1.301 | |
NF3 | Nitrogen trifluoride | 1 | A1 | 1032 | 581 | -451 | 1.775 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 1211 | 564 | 0.534 | |
NF3 | Nitrogen trifluoride | 3 | E | 907 | 432 | -475 | 2.101 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 1242 | 750 | 0.396 | |
GeF4 | Germanium tetrafluoride | 4 | T2 | 274 | 200 | -74 | 1.370 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 405 | -127 | 1.313 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 136 | -92 | 1.673 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 254 | -99 | 1.392 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 234 | -84 | 1.357 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 201 | -75 | 1.374 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 116 | -73 | 1.629 | |
AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 234 | -63 | 1.271 | |
AlF3 | Aluminum trifluoride | 4 | E' | 263 | 203 | -60 | 1.293 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 240 | -103 | 1.430 | |
FNO | Nitrosyl fluoride | 2 | A' | 766 | 1151 | 385 | 0.666 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 170 | -199 | 2.173 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 223 | -89 | 1.398 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 249 | -166 | 1.669 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 145 | -92 | 1.632 | |
SiBr4 | Silicon tetrabromide | 2 | E | 90 | 64 | -26 | 1.397 | |
SiBr4 | Silicon tetrabromide | 4 | T2 | 137 | 102 | -35 | 1.348 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 166 | -162 | 1.973 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 167 | -275 | 2.651 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 939 | 297 | 0.684 | |
O3 | Ozone | 1 | A1 | 1110 | 1620 | 510 | 0.685 | |
O3 | Ozone | 3 | B2 | 1042 | 1617 | 575 | 0.645 | |
BN | boron nitride | 1 | Σ | 1490 | 2165 | 675 | 0.688 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 265 | -153 | 1.577 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 266 | -182 | 1.686 | |
NO- | nitric oxide anion | 1 | Σ | 1347 | 2059 | 712 | 0.654 | |
NO | Nitric oxide | 1 | Σ | 1876 | 2302 | 426 | 0.815 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2164 | 546 | 0.748 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 501 | -138 | 1.275 | |
S8 | Octasulfur | 1 | A1 | 475 | 289 | -186 | 1.644 | |
S8 | Octasulfur | 3 | B1 | 411 | 314 | -97 | 1.307 | |
S8 | Octasulfur | 4 | B2 | 243 | 150 | -93 | 1.624 | |
S8 | Octasulfur | 5 | E1 | 471 | 278 | -193 | 1.696 | |
S8 | Octasulfur | 7 | E2 | 475 | 262 | -213 | 1.816 | |
S8 | Octasulfur | 8 | E2 | 152 | 82 | -70 | 1.845 | |
S8 | Octasulfur | 10 | E3 | 437 | 244 | -193 | 1.794 | |
S8 | Octasulfur | 11 | E3 | 248 | 172 | -76 | 1.441 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 28 | -54 | 2.932 |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 206 | -59 | 1.289 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 225 | -328 | 2.458 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 354 | -171 | 1.483 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 271 | -116 | 1.429 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 269 | 160 | 0.406 | |
GeS | Germanium monosulfide | 1 | Σ | 576 | 438 | -138 | 1.314 | |
GeS2 | Germanium disulfide | 1 | Σg | 475 | 346 | -129 | 1.373 | |
GeS2 | Germanium disulfide | 2 | Σu | 653 | 458 | -196 | 1.428 | |
NO3- | nitrate anion | 3 | E' | 1356 | 1852 | 496 | 0.732 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 86 | -26 | 1.301 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -446 | -642 | -0.440 | |
C3 | carbon trimer | 3 | Πu | 63 | 412 | 349 | 0.154 | |
C5H5- | cylopentadienyl anion | 2 | A1' | 983 | 1407 | 424 | 0.699 | |
LiO2 | Lithium dioxide | 1 | A1 | 1094 | 1750 | 657 | 0.625 | |
LiO2 | Lithium dioxide | 2 | A1 | 720 | 532 | -188 | 1.354 | |
LiO2 | Lithium dioxide | 3 | B2 | 509 | 246 | -263 | 2.065 | |
C4 | Carbon tetramer | 4 | Πg | 323 | 644 | 321 | 0.501 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 370 | 210 | 0.433 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1334 | 584 | 0.562 | |
ClOOCl | Dichlorine dioxide | 2 | A | 560 | 822 | 262 | 0.681 | |
Be(OH)2 | Beryllium hydroxide | 8 | B | 456 | 879 | 423 | 0.519 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 915 | 561 | 0.387 | |
GeBr4 | Germanium tetrabromide | 2 | E | 79 | 59 | -20 | 1.338 | |
GeBr4 | Germanium tetrabromide | 4 | T2 | 112 | 83 | -29 | 1.357 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 59 | -20 | 1.341 | |
H2S2 | Disulfane | 1 | A | 2556 | 1898 | -658 | 1.347 | |
H2S2 | Disulfane | 3 | A | 515 | 396 | -119 | 1.301 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 296 | -122 | 1.411 |
H2S2 | Disulfane | 5 | B | 2559 | 1895 | -664 | 1.350 | |
SiHF3 | trifluorosilane | 3 | A1 | 425 | 296 | -129 | 1.436 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 215 | -91 | 1.424 | |
SiH3Cl | chlorosilane | 3 | A1 | 551 | 408 | -143 | 1.352 | |
GeH3F | monofluorogermane | 5 | E | 874 | 649 | -225 | 1.346 | |
HSiBr | monobromosilylene | 2 | A' | 772 | 601 | -172 | 1.286 | |
AlCl | Aluminum monochloride | 1 | Σ | 478 | 684 | 207 | 0.698 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 339 | -276 | 1.814 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 214 | -87 | 1.410 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 122 | -61 | 1.497 |
SiH3 | Silyl radical | 2 | torsion | A1 | 728 | 535 | -193 | 1.360 |
BH3NH3 | borane ammonia | 5 | A1 | 603 | 1011 | 408 | 0.596 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 457 | -146 | 1.319 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 386 | -118 | 1.307 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 441 | -151 | 1.342 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 345 | -96 | 1.277 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 197 | -76 | 1.384 | |
SiH2F2 | difluorosilane | 4 | A1 | 323 | 244 | -79 | 1.322 | |
SiH2F2 | difluorosilane | 7 | B1 | 730 | 562 | -168 | 1.300 | |
HSSSH | trisulfane | 1 | A | 2542 | 1874 | -668 | 1.356 | |
HSSSH | trisulfane | 6 | B | 2542 | 1876 | -666 | 1.355 | |
HSSSH | trisulfane | 1 | A' | 2548 | 1878 | -670 | 1.357 | |
HSSSH | trisulfane | 3 | A' | 480 | 363 | -117 | 1.322 | |
HSSSH | trisulfane | 5 | A' | 240 | 61 | -179 | 3.903 | |
HSSSH | trisulfane | 6 | A" | 2548 | 1878 | -670 | 1.357 | |
N(SiH3)3 | trisilylamine | 18 | E' | 190 | 113 | -77 | 1.676 | |
H3O+ | hydronium cation | 3 | E | 3536 | 2906 | -630 | 1.217 | |
ZnH2 | Zinc hydride | 3 | Πu | 633 | 464 | -169 | 1.364 | |
HNO | Nitrosyl hydride | 2 | A' | 1565 | 2097 | 532 | 0.746 | |
MgH+ | magnesium monohydride cation | 1 | Σ | 1635 | 183 | -1452 | 8.937 | |
Br3- | tribromide anion | 2 | Σu | 214 | 307 | 93 | 0.696 | |
HS2 | Thiosulfeno radical | 1 | A' | 2688 | 1830 | -858 | 1.469 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 464 | -132 | 1.285 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 398 | -134 | 1.336 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 269 | -137 | 1.507 | |
SiF3 | Silicon trifluoride radical | 4 | E | 290 | 208 | -82 | 1.393 | |
N2H2 | (E)-diazene | 2 | Ag | 1583 | 2062 | 479 | 0.768 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1875 | 432 | 0.770 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 296 | 95 | 0.680 | |
H3S+ | Sulfonium cation | 1 | A1 | 2521 | 1763 | -758 | 1.430 | |
H3S+ | Sulfonium cation | 3 | E | 2526 | 1775 | -750 | 1.423 | |
Cl3- | trichloride anion | 1 | Σg | 225 | 397 | 172 | 0.567 | |
Cl3- | trichloride anion | 2 | Σu | 327 | 592 | 265 | 0.552 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 1092 | 520 | 0.524 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 670 | 223 | 0.668 | |
B2H6 | Diborane | 11 | B2g | 860 | 677 | -183 | 1.270 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 267 | 135 | 0.493 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 547 | 307 | 0.439 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 733 | -303 | 1.414 | |
B5H9 | pentaborane9 | 17 | B2 | 785 | 549 | -236 | 1.431 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | -367 | -967 | -1.636 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1077 | -332 | 1.309 | |
B5H9 | pentaborane9 | 26 | E | 618 | 431 | -187 | 1.434 | |
BeOH | beryllium monohydroxide | 2 | A' | 1246 | 920 | -326 | 1.354 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 655 | 276 | 0.579 | |
AlP | Aluminum monophosphide | 1 | Σ | 457 | 655 | 198 | 0.698 | |
AlP | Aluminum monophosphide | 1 | Σ | 470 | 788 | 318 | 0.596 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 568 | 260 | 0.543 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 327 | -165 | 1.505 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 961 | 306 | 0.681 | |
GeH2 | germylene | 2 | A1 | 916 | 116 | -800 | 7.874 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | -114 | -587 | -4.169 | |
H2OH2O | water dimer | 6 | A' | 311 | 532 | 221 | 0.585 | |
H2OH2O | water dimer | 7 | A' | 143 | 213 | 70 | 0.673 | |
H2OH2O | water dimer | 8 | A' | 103 | 180 | 77 | 0.572 | |
H2OH2O | water dimer | 11 | A" | 108 | 267 | 159 | 0.404 | |
H2OH2O | water dimer | 12 | A" | 88 | 55 | -33 | 1.588 | |
F3- | trifluoride anion | 1 | Σg | 461 | 841 | 380 | 0.548 | |
F3- | trifluoride anion | 2 | Σu | 550 | 1105 | 555 | 0.498 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 178 | -197 | 2.109 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 35 | -13 | 1.361 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 943 | -279 | 1.296 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 245 | -237 | 1.969 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 232 | -87 | 1.373 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 147 | -77 | 1.521 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 245 | -254 | 2.039 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 147 | -265 | 2.801 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 82 | -458 | 6.610 | |
Si2H2 | disilyne | 6 | B2 | 1100 | 795 | -306 | 1.385 | |
BrONO2 | Bromine nitrate | 3 | A' | 806 | 1210 | 404 | 0.666 | |
HNB | hydrogen nitrogen boron | 3 | Π | 433 | 174 | -259 | 2.487 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 458 | 143 | 0.688 | |
NH2NN+ | hydrazoic acid, protonated | 5 | A' | 530 | 785 | 255 | 0.675 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2953 | 745 | 0.748 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2397 | 776 | 0.676 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 898 | -264 | 1.294 | |
ONNO | NO dimer | 1 | A1 | 1868 | 920 | -949 | 2.031 | |
ONNO | NO dimer | 5 | B2 | 1789 | 805 | -984 | 2.223 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 542 | 165 | 0.696 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 228 | 128 | 0.439 | |
HOSH | hydrogen thioperoxide | 2 | A | 2538 | 1923 | -615 | 1.320 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 289 | -156 | 1.540 | |
ClONO | chlorine nitrite | 2 | A' | 858 | 1306 | 448 | 0.657 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 766 | 360 | 0.530 | |
H2CNCH | methyleneaminomethylene | 8 | A' | 474 | 332 | -141 | 1.426 | |
ZnCH2 | Zinc methylene | 6 | B2 | 544 | 406 | -138 | 1.339 | |
ONONO | Nitrosyl nitrite | 3 | A1 | 395 | 606 | 211 | 0.652 | |
ONONO | Nitrosyl nitrite | 5 | A2 | 210 | 118 | -92 | 1.786 | |
ONONO | Nitrosyl nitrite | 8 | B2 | 705 | 1102 | 397 | 0.640 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 714 | 334 | 0.532 | |
SiGe | Silicon Germanium | 1 | Σ | 419 | 248 | -171 | 1.688 |