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
BLYP/STO-3G
Calculated values were scaled by 0.9252.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CH3SeH | Methane selenol | 12 | torsion | A" | 145 | 80 | -65 | 1.806 |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 170 | 57 | 0.664 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 178 | -62 | 1.351 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 105 | -32 | 1.299 | |
C4H10O | Ethoxy ethane | 27 | B1 | 245 | 180 | -65 | 1.361 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 95 | -31 | 1.322 | |
HCOOH | Formic acid | 7 | A' | 625 | 481 | -144 | 1.299 | |
CH3COOH | Acetic acid | 11 | A' | 657 | 447 | -210 | 1.470 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 33 | -60 | 2.830 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 373 | 173 | 0.537 |
C2H6O2S | Dimethyl sulfone | 5 | A1 | 1121 | 839 | -282 | 1.336 | |
C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 757 | -256 | 1.337 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 469 | -234 | 1.498 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 253 | -243 | 1.960 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 180 | -114 | 1.638 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 174 | -152 | 1.870 | |
C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 946 | -323 | 1.341 | |
C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 747 | -239 | 1.320 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 237 | -159 | 1.674 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 71 | -191 | 3.709 | |
C2H6O2S | Dimethyl sulfone | 25 | B2 | 958 | 734 | -224 | 1.305 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 451 | -320 | 1.708 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 233 | -232 | 1.994 | |
C2Cl6 | hexachloroethane | 12 | Eu | 169 | 125 | -44 | 1.347 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -350 | -434 | -0.240 |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 474 | -230 | 1.486 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 118 | -167 | 2.412 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -346 | -635 | -0.834 |
HNCO | Isocyanic acid | 5 | A' | 577 | 433 | -145 | 1.334 | |
HNCO | Isocyanic acid | 6 | A" | 656 | 458 | -198 | 1.433 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 85 | -87 | 2.019 | |
CH3CH(CH3)CH3 | Isobutane | 24 | E | 280 | 211 | -69 | 1.330 | |
CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 196 | -80 | 1.411 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 18 | torsion | A" | 274 | 200 | -74 | 1.373 |
CH3COCl | Acetyl Chloride | 15 | torsion | A" | 166 | 104 | -62 | 1.592 |
CHFCl2 | fluorodichloromethane | 6 | A' | 277 | 213 | -64 | 1.302 | |
CCl2O | Phosgene | 4 | B1 | 580 | 446 | -134 | 1.301 | |
CHF2Cl | difluorochloromethane | 9 | A" | 366 | 276 | -90 | 1.326 | |
CHF3 | Methane, trifluoro- | 6 | E | 507 | 383 | -124 | 1.323 | |
CH3NO2 | Methane, nitro- | 8 | A' | 657 | 461 | -196 | 1.424 | |
CH3NO2 | Methane, nitro- | 9 | A' | 603 | 422 | -181 | 1.428 | |
CH3NO2 | Methane, nitro- | 14 | A" | 475 | 347 | -128 | 1.369 | |
C3H6O | Propylene oxide | 24 | torsion | A | 200 | 150 | -50 | 1.337 |
CF2Cl2 | difluorodichloromethane | 4 | A1 | 262 | 189 | -73 | 1.384 | |
CF2Cl2 | difluorodichloromethane | 5 | A2 | 322 | 240 | -82 | 1.340 | |
CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 338 | -108 | 1.321 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 351 | -125 | 1.358 | |
CF3Cl | Methane, chlorotrifluoro- | 5 | E | 563 | 429 | -134 | 1.313 | |
CF3Cl | Methane, chlorotrifluoro- | 6 | E | 350 | 248 | -102 | 1.409 | |
CF4 | Carbon tetrafluoride | 2 | E | 435 | 309 | -126 | 1.409 | |
CF4 | Carbon tetrafluoride | 4 | T2 | 631 | 464 | -167 | 1.359 | |
C3F8 | perfluoropropane | 6 | A1 | 547 | 418 | -129 | 1.308 | |
C3F8 | perfluoropropane | 7 | A1 | 383 | 275 | -108 | 1.391 | |
C3F8 | perfluoropropane | 8 | A1 | 318 | 211 | -107 | 1.509 | |
C3F8 | perfluoropropane | 9 | A1 | 151 | 83 | -68 | 1.811 | |
C3F8 | perfluoropropane | 12 | A2 | 347 | 252 | -95 | 1.377 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 141 | -135 | 1.963 | |
C3F8 | perfluoropropane | 17 | B1 | 618 | 474 | -144 | 1.303 | |
C3F8 | perfluoropropane | 18 | B1 | 461 | 339 | -122 | 1.358 | |
C3F8 | perfluoropropane | 19 | B1 | 219 | 126 | -93 | 1.744 | |
C3F8 | perfluoropropane | 23 | B2 | 1008 | 776 | -232 | 1.299 | |
C3F8 | perfluoropropane | 25 | B2 | 537 | 403 | -134 | 1.334 | |
C3F8 | perfluoropropane | 26 | B2 | 337 | 227 | -110 | 1.481 | |
C3F8 | perfluoropropane | 27 | B2 | 276 | 173 | -103 | 1.592 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 476 | -156 | 1.329 | |
CF2CCl2 | difluorodichloroethylene | 6 | A2 | 167 | 124 | -43 | 1.343 | |
CF2CCl2 | difluorodichloroethylene | 8 | B1 | 323 | 223 | -100 | 1.448 | |
CF2CCl2 | difluorodichloroethylene | 12 | B2 | 192 | 134 | -58 | 1.429 | |
C2ClF3 | Ethene, chlorotrifluoro- | 9 | A' | 188 | 140 | -48 | 1.341 | |
C2ClF3 | Ethene, chlorotrifluoro- | 10 | A" | 539 | 364 | -175 | 1.479 | |
C2ClF3 | Ethene, chlorotrifluoro- | 11 | A" | 368 | 252 | -116 | 1.458 | |
C2ClF3 | Ethene, chlorotrifluoro- | 12 | A" | 174 | 130 | -44 | 1.342 | |
C6H5NO2 | Nitrobenzene | 13 | A1 | 399 | 295 | -104 | 1.353 | |
C6H5NO2 | Nitrobenzene | 22 | B1 | 675 | 519 | -156 | 1.300 | |
C6H5NO2 | Nitrobenzene | 36 | B2 | 265 | 147 | -118 | 1.801 | |
C6H5CHO | benzaldehyde | 25 | A' | 224 | 169 | -55 | 1.324 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 91 | -31 | 1.341 | |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 79 | -29 | 1.370 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | torsion | Au | 118 | 86 | -32 | 1.377 |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 64 | -27 | 1.432 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 100 | -33 | 1.336 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 390 | -1052 | 3.697 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 815 | -336 | 1.413 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2995 | 1534 | 0.488 | |
CH3CH2CH2CH3 | Butane | 34 | Bu | 1009 | 3118 | 2109 | 0.324 | |
CH2BrCH2Cl | 1-bromo-2-chloroethane | 18 | A" | 123 | 87 | -36 | 1.420 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | torsion | Au | 123 | 91 | -32 | 1.354 |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 81 | -44 | 1.546 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 291 | -87 | 1.298 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 78 | -110 | 2.403 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 59 | 32 | 0.461 |
CH2ClCHO | chloroacetaldehyde | 10 | A' | 226 | 160 | -66 | 1.410 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 107 | 48 | 0.550 | |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 64 | -66 | 2.024 |
C5H12 | Pentane | 23 | A2 | 131 | 100 | -31 | 1.316 | |
C3H2N2 | Malononitrile | 6 | A1 | 167 | 125 | -42 | 1.333 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 345 | -130 | 1.377 | |
CHSNH2 | thioformamide | 11 | A" | 670 | 514 | -156 | 1.304 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -317 | -710 | -1.238 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 130 | -63 | 1.480 |
C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 259 | -249 | 1.961 | |
C2F4 | Tetrafluoroethylene | 9 | B2u | 218 | 155 | -63 | 1.408 | |
C3F6 | hexafluoropropene | 11 | A' | 377 | 284 | -93 | 1.326 | |
C3F6 | hexafluoropropene | 12 | A' | 365 | 280 | -85 | 1.305 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 188 | -101 | 1.535 | |
C3F6 | hexafluoropropene | 14 | A' | 171 | 116 | -55 | 1.478 | |
C3F6 | hexafluoropropene | 16 | A" | 648 | 478 | -170 | 1.355 | |
C3F6 | hexafluoropropene | 17 | A" | 559 | 402 | -157 | 1.392 | |
C3F6 | hexafluoropropene | 18 | A" | 461 | 351 | -110 | 1.314 | |
C3F6 | hexafluoropropene | 19 | A" | 255 | 185 | -70 | 1.380 | |
C3F6 | hexafluoropropene | 20 | A" | 126 | 95 | -31 | 1.325 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 22 | -38 | 2.672 | |
CH3CH2CHO | Propanal | 15 | A' | 271 | 208 | -63 | 1.303 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 78 | -57 | 1.734 |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 199 | -89 | 1.448 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 426 | -241 | 1.565 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 84 | -26 | 1.308 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 32 | -222 | 7.822 |
KCN | Potassium cyanide | 3 | A' | 139 | 234 | 95 | 0.593 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 65 | -134 | 3.058 |
C3H4N2 | 1H-Pyrazole | 21 | A" | 516 | 324 | -192 | 1.593 | |
C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 386 | -153 | 1.398 | |
CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 367 | -211 | 1.575 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 63 | -130 | 3.050 | |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 305 | -116 | 1.381 | |
C2H2N4 | sym-tetrazine | 5 | Au | 335 | 184 | -151 | 1.818 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 604 | -279 | 1.461 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 76 | -178 | 3.345 | |
CFClCFCl | cis-1,2-dichloro-1,2-difluoroethylene | 7 | A2 | 150 | 114 | -36 | 1.316 | |
CH2NN | diazomethane | 6 | B1 | 406 | 283 | -123 | 1.434 | |
CH2NN | diazomethane | 9 | B2 | 420 | 308 | -112 | 1.362 | |
COFCl | Carbonic chloride fluoride | 5 | A' | 415 | 317 | -98 | 1.307 | |
COFCl | Carbonic chloride fluoride | 6 | A" | 667 | 491 | -176 | 1.357 | |
CF2O | Carbonic difluoride | 3 | A1 | 584 | 436 | -148 | 1.340 | |
CF2O | Carbonic difluoride | 4 | B1 | 774 | 541 | -233 | 1.431 | |
CF2O | Carbonic difluoride | 6 | B2 | 626 | 467 | -159 | 1.339 | |
CF2O+ | Carbonic difluoride cation | 3 | A1 | 530 | 402 | -128 | 1.319 | |
CBrClF2 | Methane, bromochlorodifluoro- | 9 | A" | 307 | 233 | -74 | 1.320 | |
CF3CN | Acetonitrile, trifluoro- | 2 | A1 | 1227 | 935 | -292 | 1.313 | |
CF3CN | Acetonitrile, trifluoro- | 4 | A1 | 522 | 382 | -140 | 1.368 | |
CF3CN | Acetonitrile, trifluoro- | 7 | E | 463 | 350 | -113 | 1.324 | |
CF3CN | Acetonitrile, trifluoro- | 8 | E | 196 | 127 | -69 | 1.547 | |
CF3CHF2 | pentafluoroethane | 9 | A' | 523 | 395 | -128 | 1.323 | |
CF3CHF2 | pentafluoroethane | 10 | A' | 364 | 254 | -110 | 1.432 | |
CF3CHF2 | pentafluoroethane | 11 | A' | 250 | 163 | -87 | 1.536 | |
CF3CHF2 | pentafluoroethane | 15 | A" | 592 | 447 | -145 | 1.326 | |
CF3CHF2 | pentafluoroethane | 16 | A" | 420 | 304 | -116 | 1.382 | |
CF3CHF2 | pentafluoroethane | 17 | A" | 208 | 131 | -77 | 1.589 | |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 15 | -60 | 4.875 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 4 | Ag | 1097 | 827 | -270 | 1.326 | |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 6 | Ag | 361 | 264 | -97 | 1.368 | |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 9 | Au | 210 | 130 | -80 | 1.618 | |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 10 | Au | 82 | 6 | -76 | 12.974 | |
CFClCClF | trans-1,2-dichloro-1,2-difluoroethylene | 8 | Bg | 529 | 332 | -197 | 1.595 | |
CFClCClF | trans-1,2-dichloro-1,2-difluoroethylene | 12 | Bu | 175 | 130 | -45 | 1.350 | |
C6F6 | hexafluorobenzene | 7 | B2g | 719 | 549 | -170 | 1.310 | |
C6F6 | hexafluorobenzene | 8 | B2g | 205 | 150 | -55 | 1.365 | |
C6F6 | hexafluorobenzene | 10 | B2u | 278 | 213 | -65 | 1.303 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 611 | 203 | 0.668 |
NH2CN | cyanamide | 9 | A" | 435 | 333 | -102 | 1.305 | |
HOCN | cyanic acid | 5 | A' | 460 | 346 | -114 | 1.330 | |
CH3CHFCH3 | 2-Fluoropropane | 15 | A' | 262 | 186 | -76 | 1.408 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 160 | -83 | 1.519 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 5 | A1 | 606 | 463 | -143 | 1.308 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 6 | torsion | A2 | 225 | 111 | -114 | 2.018 |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 12 | E | 365 | 281 | -84 | 1.301 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 18 | A | 117 | 38 | -79 | 3.066 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 17 | A" | 381 | 281 | -100 | 1.356 | |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 444 | -170 | 1.384 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -24 | -72 | -2.007 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 30 | -210 | 8.066 |
C4H6O2 | 2,3-Butanedione | 30 | Bu | 250 | 170 | -80 | 1.470 | |
CH(CN)3 | tricyanomethane | 12 | E | 149 | 112 | -37 | 1.334 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 978 | -413 | 1.422 | |
CH2FCH2CH3 | 1-Fluoropropane | 27 | torsion | A" | 129 | 96 | -33 | 1.349 |
CH2FCH2CH3 | 1-Fluoropropane | 27 | A | 141 | 99 | -42 | 1.431 | |
F2CCCF2 | tetrafluoroallene | 4 | B1 | 165 | 123 | -42 | 1.338 | |
CH2CO | Ketene | 6 | B1 | 528 | 383 | -145 | 1.380 | |
OCS | Carbonyl sulfide | 3 | Π | 520 | 392 | -128 | 1.328 | |
C3O2 | Carbon suboxide | 5 | Πg | 573 | 438 | -135 | 1.308 | |
C3O2 | Carbon suboxide | 6 | Πu | 550 | 406 | -144 | 1.355 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 111 | 50 | 0.551 | |
HCNO | fulminic acid | 4 | Π | 537 | 410 | -127 | 1.309 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -492 | -716 | -0.455 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 171 | -77 | 1.453 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | 64 | -59 | 1.915 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 638 | -2441 | 4.827 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 268 | 131 | 0.511 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 68 | -34 | 1.507 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 68 | -34 | 1.507 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 167 | -92 | 1.554 | |
CH3NO3 | Methyl nitrate | 10 | A' | 657 | 492 | -165 | 1.334 | |
CH3NO3 | Methyl nitrate | 11 | A' | 578 | 404 | -174 | 1.429 | |
CH3NO3 | Methyl nitrate | 12 | A' | 340 | 253 | -87 | 1.344 | |
CH3NO3 | Methyl nitrate | 16 | A" | 758 | 463 | -295 | 1.636 | |
C2H4F2 | 1,2-difluoroethane | 10 | torsion | Au | 117 | 64 | -53 | 1.825 |
C2H4F2 | 1,2-difluoroethane | 10 | A | 147 | 90 | -57 | 1.636 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 83 | -103 | 2.253 |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 78 | -39 | 1.504 |
C6H6 | Benzvalene | 10 | A1 | 996 | 741 | -255 | 1.344 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 81 | -57 | 1.708 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | A | 128 | 81 | -47 | 1.579 | |
C5H8O | Methyl cyclopropyl ketone | 21 | A' | 246 | 183 | -63 | 1.348 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 30 | -31 | 2.033 | |
CH2CHCH2F | Allyl Fluoride | 14 | A' | 268 | 199 | -69 | 1.350 | |
CH2CHCH2F | Allyl Fluoride | 21 | torsion | A" | 164 | 123 | -41 | 1.330 |
CH2CHCH2F | Allyl Fluoride | 21 | A | 108 | 81 | -27 | 1.329 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -374 | -824 | -1.204 | |
GaAs | Gallium arsenide | 1 | Σ | 209 | 408 | 199 | 0.512 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 539 | -183 | 1.339 | |
GeO2 | Germanium dioxide | 2 | Σu | 1062 | 765 | -296 | 1.387 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 117 | -79 | 1.673 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 663 | 407 | 0.387 | |
H2 | Hydrogen diatomic | 1 | Σg | 4161 | 4615 | 454 | 0.902 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 242 | -108 | 1.445 | |
GeH3CH3 | methyl germane | 6 | A2 | 157 | 117 | -40 | 1.341 | |
CF3OH | trifluoromethanol | 6 | A' | 635 | 463 | -172 | 1.371 | |
CF3OH | trifluoromethanol | 8 | A' | 440 | 312 | -128 | 1.411 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 324 | -132 | 1.406 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 128 | -43 | 1.337 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 78 | -53 | 1.674 |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 547 | -200 | 1.367 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 376 | -274 | 1.728 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 373 | -155 | 1.416 | |
C2H | Ethynyl radical | 3 | torsion | Π | 372 | 136 | -236 | 2.735 |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 96 | -74 | 1.768 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | -87 | -693 | -6.969 |
CF3 | Trifluoromethyl radical | 2 | A1 | 701 | 539 | -162 | 1.301 | |
CF3 | Trifluoromethyl radical | 4 | E | 509 | 390 | -119 | 1.304 | |
CF3+ | Trifluoromethyl cation | 2 | A2" | 809 | 532 | -277 | 1.519 | |
CHFCHClz | (Z)-1-Chloro-2-fluoroethene | 9 | A' | 205 | 155 | -50 | 1.322 | |
CNN | Diazocarbene | 3 | Π | 396 | 237 | -159 | 1.671 | |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 86 | -88 | 2.034 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 537 | -237 | 1.441 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 324 | -292 | 1.900 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 271 | -254 | 1.934 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 190 | -157 | 1.824 | |
HOCO | Hydrocarboxyl radical | 5 | A' | 620 | 449 | -171 | 1.381 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 699 | 217 | 0.690 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 514 | 280 | 0.455 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 839 | -297 | 1.354 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 150 | -114 | 1.764 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 93 | -265 | 3.860 |
HCCN | cyanomethylene | 5 | Π | 129 | -144 | -273 | -0.893 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 827 | -442 | 1.534 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 569 | -279 | 1.491 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 234 | -310 | 2.327 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 165 | -220 | 2.335 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 173 | -215 | 2.243 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 608 | -277 | 1.455 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 228 | -311 | 2.366 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 943 | -559 | 1.594 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 255 | -298 | 2.169 | |
HNCS | Isothiocyanic acid | 6 | A" | 539 | 402 | -137 | 1.341 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 490 | -288 | 1.587 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 459 | -230 | 1.502 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 248 | -285 | 2.146 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 218 | -275 | 2.261 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 163 | -155 | 1.953 | |
CH3SO2NH2 | methanesulfonamide | 18 | A" | 1315 | 966 | -349 | 1.362 | |
CH3SO2NH2 | methanesulfonamide | 19 | A" | 1166 | 872 | -294 | 1.337 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 227 | -202 | 1.894 | |
CH2CHO | Vinyloxy radical | 12 | torsion | A" | 404 | -383 | -787 | -1.055 |
C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 273 | -87 | 1.318 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -417 | -819 | -0.963 | |
HNC+ | hydrogen isocyanide cation | 3 | Π | 578 | 359 | -219 | 1.609 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 227 | -596 | 3.625 | |
SeO2 | Selenium dioxide | 1 | A1 | 922 | 709 | -213 | 1.301 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 276 | -97 | 1.351 | |
SeO2 | Selenium dioxide | 3 | B2 | 966 | 704 | -261 | 1.371 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 862 | -289 | 1.336 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 354 | -163 | 1.461 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 888 | -474 | 1.533 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 689 | -376 | 1.546 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 143 | -355 | 3.484 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 863 | -528 | 1.611 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 242 | -288 | 2.192 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 230 | -103 | 1.445 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 751 | -556 | 1.741 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 598 | -582 | 1.972 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 543 | -495 | 1.913 | |
HClO4 | perchloric acid | 5 | A' | 711 | 341 | -370 | 2.083 | |
HClO4 | perchloric acid | 6 | A' | 569 | 171 | -398 | 3.326 | |
HClO4 | perchloric acid | 7 | A' | 548 | 152 | -396 | 3.598 | |
HClO4 | perchloric acid | 8 | A' | 405 | 115 | -290 | 3.516 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 593 | -649 | 2.093 | |
HClO4 | perchloric acid | 10 | A" | 576 | 161 | -415 | 3.567 | |
HClO4 | perchloric acid | 11 | A" | 408 | 118 | -290 | 3.452 | |
HClO4 | perchloric acid | 12 | A" | 191 | 19 | -172 | 10.213 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 108 | -165 | 2.527 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 939 | -851 | 1.906 | |
NaH | sodium hydride | 1 | Σ | 1133 | 1796 | 662 | 0.631 | |
PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 591 | -225 | 1.382 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 361 | -214 | 1.591 | |
PF5 | Phosphorus pentafluoride | 5 | E' | 1024 | 786 | -238 | 1.303 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 325 | -208 | 1.638 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 57 | -117 | 3.045 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 318 | -202 | 1.636 | |
NH3+ | ammonia cation | 2 | A2" | 903 | 655 | -248 | 1.379 | |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 817 | -319 | 1.390 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 524 | -307 | 1.586 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 251 | -298 | 2.188 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 219 | -202 | 1.924 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 150 | -229 | 2.529 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 122 | -102 | 1.831 | |
H2SO4 | Sulfuric acid | 10 | B | 1452 | 1106 | -346 | 1.313 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 562 | -320 | 1.570 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 241 | -317 | 2.313 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 235 | -271 | 2.151 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 197 | -91 | 1.464 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 197 | -91 | 1.464 |
NaF | sodium fluoride | 1 | Σ | 529 | 776 | 247 | 0.681 | |
MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2106 | 534 | 0.746 | |
HNO3 | Nitric acid | 6 | A' | 647 | 445 | -202 | 1.452 | |
HNO3 | Nitric acid | 7 | A' | 579 | 358 | -221 | 1.618 | |
HNO3 | Nitric acid | 8 | A" | 762 | 472 | -290 | 1.615 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 253 | -91 | 1.362 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 112 | -82 | 1.738 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 219 | -65 | 1.298 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 151 | -47 | 1.312 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 153 | -218 | 2.430 |
N2 | Nitrogen diatomic | 1 | Σg | 1733 | 1242 | -492 | 1.396 | |
HN3 | hydrogen azide | 5 | A' | 534 | 366 | -168 | 1.458 | |
HN3 | hydrogen azide | 6 | A" | 607 | 413 | -194 | 1.471 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 614 | -236 | 1.384 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 954 | -381 | 1.400 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 328 | -203 | 1.618 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 213 | -165 | 1.773 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 254 | -139 | 1.548 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1037 | 423 | 0.592 | |
GaF3 | Gallium trifluoride | 2 | A2" | 202 | 119 | -83 | 1.694 | |
GaF3 | Gallium trifluoride | 3 | E' | 745 | 350 | -395 | 2.130 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | -283 | -475 | -0.680 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 362 | -130 | 1.359 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 360 | -127 | 1.354 | |
GeF4 | Germanium tetrafluoride | 2 | E | 203 | 127 | -76 | 1.596 | |
GeF4 | Germanium tetrafluoride | 3 | T2 | 807 | 516 | -291 | 1.564 | |
GeF4 | Germanium tetrafluoride | 4 | T2 | 274 | 154 | -120 | 1.780 | |
SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 616 | -184 | 1.298 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 185 | -83 | 1.446 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 268 | -121 | 1.453 | |
IF5 | pentafluoroiodine | 1 | A1 | 710 | 461 | -249 | 1.540 | |
IF5 | pentafluoroiodine | 2 | A1 | 616 | 404 | -212 | 1.524 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 214 | -104 | 1.489 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 148 | -128 | 1.860 | |
IF5 | pentafluoroiodine | 5 | B2 | 604 | 411 | -193 | 1.469 | |
IF5 | pentafluoroiodine | 8 | E | 324 | 231 | -93 | 1.404 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 111 | -78 | 1.700 | |
SeF6 | Selenium hexafluoride | 1 | A1g | 707 | 494 | -213 | 1.431 | |
SeF6 | Selenium hexafluoride | 2 | Eg | 659 | 492 | -167 | 1.339 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 251 | -186 | 1.741 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 229 | -176 | 1.770 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 160 | -104 | 1.652 | |
AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 191 | -106 | 1.558 | |
AlF3 | Aluminum trifluoride | 4 | E' | 263 | 197 | -66 | 1.333 | |
AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 554 | -180 | 1.324 | |
AsF5 | Arsenic pentafluoride | 4 | A2" | 400 | 290 | -110 | 1.381 | |
AsF5 | Arsenic pentafluoride | 5 | E' | 811 | 603 | -208 | 1.345 | |
AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 248 | -124 | 1.497 | |
AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 22 | -101 | 5.601 | |
AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 272 | -114 | 1.418 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 262 | -81 | 1.310 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1082 | -404 | 1.373 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 920 | -323 | 1.351 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 820 | -330 | 1.403 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 596 | -300 | 1.504 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 536 | -287 | 1.536 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 244 | -318 | 2.306 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 237 | -314 | 2.321 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 230 | -288 | 2.251 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 219 | -190 | 1.865 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 153 | -237 | 2.546 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 146 | -120 | 1.817 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1405 | -439 | 1.313 | |
FNO3 | Fluorine nitrate | 6 | A' | 455 | 346 | -109 | 1.314 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 184 | -119 | 1.647 | |
FNO3 | Fluorine nitrate | 8 | A" | 709 | 413 | -296 | 1.715 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 47 | -25 | 1.517 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 518 | -234 | 1.452 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 190 | -138 | 1.723 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 191 | -137 | 1.721 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 249 | -193 | 1.773 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 839 | -366 | 1.437 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 362 | -215 | 1.595 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 222 | -186 | 1.835 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 93 | -125 | 2.339 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 150 | -132 | 1.884 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 376 | -210 | 1.560 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 197 | -191 | 1.972 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 915 | -519 | 1.566 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 191 | -171 | 1.899 | |
NH2OH | hydroxylamine | 9 | torsion | A" | 386 | 151 | -235 | 2.552 |
HeH+ | Helium hydride cation | 1 | Σ | 2911 | 2214 | -697 | 1.315 | |
N2O | Nitrous oxide | 3 | Π | 589 | 373 | -216 | 1.579 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 195 | -62 | 1.320 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 176 | -90 | 1.508 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 215 | -118 | 1.548 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 121 | -66 | 1.540 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 225 | -74 | 1.331 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 200 | -73 | 1.365 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 53 | -47 | 1.893 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 191 | -91 | 1.474 | |
O3 | Ozone | 2 | A1 | 705 | 532 | -173 | 1.326 | |
GeCl4 | Germanium Tetrachloride | 2 | E | 134 | 103 | -31 | 1.302 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 492 | -298 | 1.605 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 162 | -256 | 2.574 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 499 | -324 | 1.648 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 633 | -312 | 1.493 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 214 | -233 | 2.087 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 457 | -653 | 2.429 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1683 | -662 | 1.393 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | 547 | -203 | 1.371 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1024 | -373 | 1.364 | |
NO2+ | Nitrogen dioxide cation | 2 | Σu | 2362 | 1812 | -550 | 1.304 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 349 | -290 | 1.833 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 750 | -354 | 1.472 | |
N2O4 | Dinitrogen tetroxide | 3 | Ag | 265 | 195 | -70 | 1.357 | |
N2O4 | Dinitrogen tetroxide | 4 | torsion | Au | 82 | 50 | -32 | 1.631 |
N2O4 | Dinitrogen tetroxide | 6 | B1u | 755 | 535 | -220 | 1.411 | |
N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 378 | -279 | 1.739 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 52 | -213 | 5.099 | |
N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 305 | -175 | 1.571 | |
N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 225 | -200 | 1.887 | |
N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 134 | -71 | 1.526 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 122 | 59 | 0.516 |
SF5 | Sulfur pentafluoride | 1 | A1 | 892 | 657 | -235 | 1.357 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 294 | -260 | 1.884 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 297 | -228 | 1.766 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 183 | -205 | 2.121 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 156 | 47 | 0.698 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 402 | 122 | 0.697 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 1307 | 551 | 0.578 | |
NaO2 | Sodium superoxide | 2 | A1 | 391 | 638 | 248 | 0.612 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | 520 | 187 | 0.640 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 175 | 63 | 0.639 | |
GaP | Gallium monophosphide | 1 | Σ | 284 | 488 | 204 | 0.581 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -22 | -218 | -9.030 | |
Ga2H6 | digallane | 13 | B2u | 760 | 494 | -266 | 1.539 | |
Ga2H6 | digallane | 15 | B3g | 763 | 521 | -242 | 1.465 | |
Ga2H6 | digallane | 17 | B3u | 1273 | 884 | -389 | 1.440 | |
Ga2H6 | digallane | 18 | B3u | 671 | -865 | -1536 | -0.776 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | -508 | -861 | -0.695 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -269 | -592 | -1.199 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 76 | -84 | 2.102 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1116 | 366 | 0.672 | |
NaLi | lithium sodium | 1 | Σ | 256 | 375 | 118 | 0.684 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 558 | 277 | 0.504 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 401 | 122 | 0.695 | |
ClNO2 | Nitryl chloride | 2 | A1 | 793 | 605 | -188 | 1.311 | |
ClNO2 | Nitryl chloride | 4 | B1 | 652 | 434 | -217 | 1.500 | |
ClNO2 | Nitryl chloride | 6 | B2 | 408 | 295 | -113 | 1.382 | |
P2H4 | Diphosphine | 7 | A | 169 | 126 | -43 | 1.342 | |
GaCl3 | Gallium trichloride | 2 | A2" | 143 | 99 | -44 | 1.447 | |
GaCl3 | Gallium trichloride | 3 | E' | 464 | 326 | -138 | 1.424 | |
GaCl3 | Gallium trichloride | 4 | E' | 131 | -39 | -170 | -3.369 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 305 | -112 | 1.367 |
SeF4 | Selenium tetrafluoride | 1 | A1 | 747 | 544 | -203 | 1.372 | |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 245 | -116 | 1.472 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 56 | -100 | 2.781 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 262 | -147 | 1.559 | |
SiHF3 | trifluorosilane | 3 | A1 | 425 | 308 | -117 | 1.381 | |
SiHF3 | trifluorosilane | 6 | E | 306 | 231 | -75 | 1.324 | |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1058 | -359 | 1.339 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 620 | -253 | 1.408 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 289 | -183 | 1.634 | |
F3PO | Phosphoryl fluoride | 4 | E | 991 | 737 | -254 | 1.344 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 249 | -233 | 1.933 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 185 | -151 | 1.819 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 470 | -145 | 1.310 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 209 | -92 | 1.441 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 121 | -62 | 1.515 |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 286 | -230 | 1.804 | |
XeF2 | Xenon difluoride | 2 | Σu | 560 | 402 | -158 | 1.393 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 106 | -107 | 2.012 | |
GeH3 | Germyl radical | 2 | A1 | 663 | 403 | -260 | 1.645 | |
GeH3 | Germyl radical | 4 | E | 857 | 609 | -249 | 1.408 | |
NH2- | amino anion | 1 | A1 | 3122 | 2423 | -698 | 1.288 | |
NH2- | amino anion | 3 | B2 | 3190 | 2506 | -684 | 1.273 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 319 | -130 | 1.407 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 131 | -104 | 1.796 | |
N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1133 | -390 | 1.344 | |
N2F2 | Dinitrogen difluoride, (E)- | 4 | Au | 364 | 268 | -96 | 1.357 | |
N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 297 | -126 | 1.422 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2448 | 847 | 0.654 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 535 | -170 | 1.318 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 360 | -243 | 1.675 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 254 | -150 | 1.590 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 278 | -226 | 1.816 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 316 | -276 | 1.872 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 241 | -200 | 1.832 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 145 | -128 | 1.877 | |
AlF2Cl | Aluminum chloride difluoride | 4 | B1 | 260 | 189 | -71 | 1.373 | |
H3PO | Phosphine oxide | 6 | E | 853 | 591 | -262 | 1.442 | |
HOClO | Chlorous acid | 3 | A | 978 | 745 | -233 | 1.313 | |
HOClO | Chlorous acid | 4 | A | 592 | 453 | -138 | 1.305 | |
GaF | Gallium monofluoride | 1 | Σ | 616 | 1039 | 423 | 0.593 | |
MgH+ | magnesium monohydride cation | 1 | Σ | 1635 | 2058 | 424 | 0.794 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2004 | -945 | 1.472 | |
C2H4O4 | Formic acid dimer | 9 | Ag | 137 | 235 | 98 | 0.583 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 555 | 287 | 0.483 | |
ClONO2 | Chlorine nitrate | 6 | A' | 434 | 321 | -113 | 1.353 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 168 | -105 | 1.625 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 438 | -274 | 1.625 | |
NH4 | Ammonium radical | 2 | E | 1581 | 911 | -670 | 1.735 | |
SiF3 | Silicon trifluoride radical | 2 | A1 | 406 | 311 | -95 | 1.307 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 316 | 115 | 0.637 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 503 | -282 | 1.561 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 204 | -355 | 2.741 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 374 | -288 | 1.771 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1048 | -324 | 1.309 | |
AlH4- | Aluminum tetrahydride anion | 3 | T2 | 1628 | 2059 | 431 | 0.791 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 616 | 376 | 0.390 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 775 | -261 | 1.336 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 379 | -221 | 1.583 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1078 | -331 | 1.307 | |
AlP | Aluminum monophosphide | 1 | Σ | 470 | 708 | 238 | 0.663 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 882 | -285 | 1.323 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 288 | -92 | 1.319 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 606 | -193 | 1.319 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 194 | -118 | 1.608 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 508 | -341 | 1.672 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 442 | 134 | 0.698 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 268 | -224 | 1.838 | |
NCO | isocyanato radical | 3 | Π | 535 | 395 | -140 | 1.355 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 295 | -179 | 1.608 | |
H2OH2O | water dimer | 6 | A' | 311 | 596 | 285 | 0.522 | |
H2OH2O | water dimer | 7 | A' | 143 | 376 | 233 | 0.380 | |
H2OH2O | water dimer | 8 | A' | 103 | 316 | 213 | 0.326 | |
H2OH2O | water dimer | 10 | A" | 523 | 873 | 350 | 0.599 | |
H2OH2O | water dimer | 11 | A" | 108 | 358 | 250 | 0.302 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 423 | 266 | 0.372 | |
F3- | trifluoride anion | 2 | Σu | 550 | 831 | 281 | 0.662 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 138 | -237 | 2.715 | |
H3+ | hydrogen trimer cation | 2 | E' | 2521 | 1788 | -734 | 1.410 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 286 | 238 | 0.167 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 658 | -564 | 1.858 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 429 | -265 | 1.616 | |
ClOF3 | Chlorine trifluoride oxide | 3 | A' | 489 | 355 | -134 | 1.378 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 208 | -274 | 2.316 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 159 | -160 | 2.013 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 55 | -169 | 4.084 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 250 | -249 | 1.997 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 190 | -222 | 2.164 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 339 | -201 | 1.593 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 434 | -294 | 1.679 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 343 | -146 | 1.426 | |
NH2NN+ | hydrazoic acid, protonated | 9 | A" | 418 | 296 | -122 | 1.411 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2966 | 758 | 0.744 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 267 | -223 | 1.832 | |
H2COO | Dioxymethyl radical | 8 | A" | 848 | 573 | -275 | 1.479 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 431 | -361 | 1.837 | |
ONNO | NO dimer | 2 | A1 | 239 | 481 | 242 | 0.498 | |
ONNO | NO dimer | 3 | A1 | 135 | 247 | 113 | 0.544 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 183 | 66 | 0.638 |
ONNO | NO dimer | 6 | B2 | 429 | 616 | 187 | 0.696 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 512 | 296 | 0.422 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 271 | -199 | 1.732 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 65 | -35 | 1.545 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 322 | -123 | 1.382 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 168 | -102 | 1.610 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 742 | -554 | 1.746 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 546 | -551 | 2.010 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 505 | -254 | 1.504 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 320 | -218 | 1.681 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 103 | -37 | 1.361 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 847 | -355 | 1.420 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 628 | -382 | 1.608 |