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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
BLYP/3-21G
Calculated values were scaled by 0.9945.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CCl4 | Carbon tetrachloride | 1 | A1 | 459 | 377 | -82 | 1.219 | |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 164 | 51 | 0.687 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 178 | -62 | 1.351 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 107 | -30 | 1.285 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 93 | -33 | 1.355 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 399 | 141 | 0.648 | |
CH3COOH | Acetic acid | 11 | A' | 657 | 534 | -123 | 1.230 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 74 | -19 | 1.259 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 392 | 192 | 0.510 |
CHCl3 | Chloroform | 5 | E | 774 | 627 | -147 | 1.235 | |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 472 | -200 | 1.424 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 283 | -99 | 1.352 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 232 | -76 | 1.328 | |
CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 480 | -215 | 1.447 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 223 | -110 | 1.496 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 487 | -216 | 1.445 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 367 | -129 | 1.350 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 220 | -74 | 1.339 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 181 | -145 | 1.797 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 254 | -142 | 1.559 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 143 | -119 | 1.838 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 541 | -230 | 1.426 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 283 | -182 | 1.643 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -607 | -691 | -0.138 |
CH3Cl | Methyl chloride | 3 | A1 | 732 | 601 | -131 | 1.219 | |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1214 | 454 | 0.626 | |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 525 | -162 | 1.308 | |
CH2BrCl | Methane, bromochloro- | 4 | A' | 744 | 596 | -148 | 1.247 | |
C2H3Cl | Ethene, chloro- | 8 | A' | 720 | 593 | -127 | 1.213 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 605 | -153 | 1.252 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 442 | -262 | 1.593 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 110 | -175 | 2.583 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 708 | -188 | 1.265 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 517 | -221 | 1.426 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 449 | 161 | 0.642 |
HNCO | Isocyanic acid | 4 | A' | 777 | 624 | -153 | 1.245 | |
CH3SCH3 | Dimethyl sulfide | 7 | A1 | 280 | 231 | -49 | 1.214 | |
CH3SCH3 | Dimethyl sulfide | 15 | B1 | 183 | 151 | -32 | 1.215 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 526 | -152 | 1.290 | |
CH3SCH3+ | dimethyl sulfide cation | 7 | A1 | 284 | 234 | -50 | 1.216 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 76 | -96 | 2.261 | |
CHBrCl2 | Methane, bromodichloro- | 8 | A" | 754 | 596 | -158 | 1.265 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 16 | A" | 704 | 576 | -128 | 1.222 | |
CH2CCl2 | Ethene, 1,1-dichloro- | 11 | B2 | 800 | 656 | -144 | 1.220 | |
CH3COCl | Acetyl Chloride | 9 | A' | 445 | 353 | -92 | 1.262 | |
CHFCl2 | fluorodichloromethane | 4 | A' | 744 | 616 | -129 | 1.209 | |
CHFCl2 | fluorodichloromethane | 5 | A' | 458 | 367 | -92 | 1.250 | |
CHFCl2 | fluorodichloromethane | 6 | A' | 277 | 225 | -52 | 1.232 | |
CHFCl2 | fluorodichloromethane | 8 | A" | 807 | 613 | -194 | 1.316 | |
CHFCl2 | fluorodichloromethane | 9 | A" | 367 | 297 | -70 | 1.237 | |
CCl2O | Phosgene | 2 | A1 | 567 | 442 | -125 | 1.283 | |
CCl2O | Phosgene | 5 | B2 | 849 | 643 | -206 | 1.321 | |
CCl2O | Phosgene | 6 | B2 | 440 | 354 | -86 | 1.243 | |
CHF2Cl | difluorochloromethane | 4 | A' | 812 | 637 | -175 | 1.275 | |
CHF2Cl | difluorochloromethane | 6 | A' | 413 | 314 | -99 | 1.315 | |
CHF2Cl | difluorochloromethane | 9 | A" | 366 | 288 | -78 | 1.272 | |
CH3NO2 | Methane, nitro- | 5 | A' | 1380 | 1115 | -265 | 1.238 | |
CBrCl3 | Methane, bromotrichloro- | 2 | A1 | 422 | 349 | -73 | 1.208 | |
CFCl3 | Trichloromonofluoromethane | 2 | A1 | 535 | 422 | -113 | 1.268 | |
CFCl3 | Trichloromonofluoromethane | 3 | A1 | 350 | 283 | -67 | 1.235 | |
CFCl3 | Trichloromonofluoromethane | 4 | E | 847 | 671 | -176 | 1.263 | |
CFCl3 | Trichloromonofluoromethane | 5 | E | 394 | 324 | -70 | 1.217 | |
CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 356 | -102 | 1.286 | |
CF2Cl2 | difluorodichloromethane | 4 | A1 | 262 | 213 | -49 | 1.230 | |
CF2Cl2 | difluorodichloromethane | 5 | A2 | 322 | 259 | -63 | 1.245 | |
CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 701 | -201 | 1.287 | |
CF2Cl2 | difluorodichloromethane | 7 | B1 | 437 | 343 | -94 | 1.274 | |
CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 349 | -97 | 1.278 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 353 | -123 | 1.347 | |
CF3Cl | Methane, chlorotrifluoro- | 6 | E | 350 | 280 | -70 | 1.252 | |
SiCl3CH3 | methyltrichlorosilane | 4 | A1 | 458 | 359 | -99 | 1.276 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 202 | -74 | 1.368 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 516 | -116 | 1.225 | |
CH2ClCHClCH3 | Propane, 1,2-dichloro- | 20 | A | 750 | 617 | -133 | 1.215 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 88 | -48 | 1.553 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 33 | -77 | 3.296 |
C2Br4 | tetrabromoethene | 4 | Au | 66 | 54 | -12 | 1.211 | |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 97 | -25 | 1.260 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 74 | -17 | 1.235 | |
CH3CH2CH2Br | n-propyl bromide | 27 | torsion | A" | 133 | 109 | -24 | 1.223 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 414 | -1028 | 3.486 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 809 | -552 | 1.682 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3012 | 2048 | 0.320 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 5 | Ag | 754 | 624 | -130 | 1.208 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 17 | Bu | 728 | 599 | -129 | 1.216 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 97 | -28 | 1.288 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 301 | -76 | 1.253 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 103 | -85 | 1.822 | |
CH2ClCHO | chloroacetaldehyde | 12 | A | 742 | 613 | -129 | 1.211 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 76 | 49 | 0.357 |
CH2ClCHO | chloroacetaldehyde | 9 | A' | 695 | 556 | -139 | 1.251 | |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 164 | 105 | 0.359 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 196 | 69 | 0.650 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 90 | -40 | 1.444 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 234 | -55 | 1.236 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 26 | -34 | 2.269 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 107 | -28 | 1.265 |
C4H9N | Pyrrolidine | 36 | A" | 65 | 49 | -16 | 1.321 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 218 | -70 | 1.319 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 552 | -115 | 1.209 | |
C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 89 | -21 | 1.233 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 112 | -142 | 2.258 |
CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 11 | Bu | 828 | 677 | -151 | 1.222 | |
C6H12N2 | Triethylenediamine | 18 | A2" | 783 | 647 | -136 | 1.210 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 151 | -48 | 1.319 |
C2H2N2O | Furazan | 15 | B2 | 888 | 633 | -255 | 1.402 | |
CH2N4 | 1H-Tetrazole | 10 | A' | 969 | 751 | -218 | 1.290 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 678 | -247 | 1.364 | |
C2H4O3 | trioxolane124 | 19 | B | 926 | 756 | -170 | 1.224 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 148 | -45 | 1.306 | |
C4H4N2 | Pyridazine | 8 | A1 | 964 | 786 | -178 | 1.226 | |
C4H4N2 | Pyridazine | 13 | A2 | 421 | 346 | -75 | 1.218 | |
C2H2N4 | sym-tetrazine | 5 | Au | 335 | 266 | -69 | 1.258 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 637 | -246 | 1.386 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 114 | -140 | 2.227 | |
N2H4 | Hydrazine | 6 | A | 780 | 616 | -164 | 1.267 | |
COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 391 | -110 | 1.282 | |
COFCl | Carbonic chloride fluoride | 5 | A' | 415 | 337 | -78 | 1.232 | |
CBr2ClF | dibromochlorofluoromethane | 2 | A' | 806 | 622 | -184 | 1.296 | |
CBr2ClF | dibromochlorofluoromethane | 3 | A' | 460 | 372 | -88 | 1.237 | |
CBrCl2F | bromodichlorofluoromethane | 3 | A' | 502 | 397 | -105 | 1.264 | |
CBrCl2F | bromodichlorofluoromethane | 7 | A" | 838 | 633 | -205 | 1.324 | |
CBrCl2F | bromodichlorofluoromethane | 8 | A" | 392 | 316 | -76 | 1.240 | |
CBrClF2 | Methane, bromochlorodifluoro- | 2 | A' | 872 | 695 | -176 | 1.254 | |
CBrClF2 | Methane, bromochlorodifluoro- | 4 | A' | 433 | 337 | -96 | 1.286 | |
CBrClF2 | Methane, bromochlorodifluoro- | 8 | A" | 408 | 335 | -73 | 1.218 | |
CBrClF2 | Methane, bromochlorodifluoro- | 9 | A" | 307 | 250 | -57 | 1.230 | |
CFClCClF | trans-1,2-dichloro-1,2-difluoroethylene | 10 | Bu | 892 | 726 | -166 | 1.229 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 17 | A | 247 | 203 | -44 | 1.219 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 975 | -416 | 1.427 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 779 | 276 | 0.646 | |
F2CCCF2 | tetrafluoroallene | 4 | B1 | 165 | 135 | -30 | 1.220 | |
Cl2CS | Thiophosgene | 2 | A1 | 505 | 405 | -100 | 1.246 | |
Cl2CS | Thiophosgene | 5 | B2 | 816 | 617 | -199 | 1.323 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 322 | 119 | 0.630 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3276 | 676 | 0.794 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 253 | -75 | 1.299 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 813 | -171 | 1.210 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 659 | -156 | 1.236 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 115 | -47 | 1.414 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 809 | -209 | 1.258 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 919 | -309 | 1.336 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 153 | 92 | 0.398 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 498 | 274 | 0.450 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 205 | -43 | 1.208 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 699 | -2380 | 4.405 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 302 | 165 | 0.454 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 82 | -20 | 1.245 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 82 | -20 | 1.245 |
CH2ClCHCHCH3 | 2-Butene, 1-chloro- | 24 | A | 690 | 554 | -136 | 1.245 | |
CH2FCl | fluorochloromethane | 5 | A' | 760 | 579 | -181 | 1.312 | |
CH2FCl | fluorochloromethane | 6 | A' | 385 | 301 | -84 | 1.278 | |
CH2ClI | chloroiodomethane | 4 | A' | 740 | 581 | -159 | 1.274 | |
CHFClBr | fluorochlorobromomethane | 5 | A | 788 | 611 | -177 | 1.289 | |
CHFClBr | fluorochlorobromomethane | 7 | A | 427 | 341 | -86 | 1.252 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 176 | -83 | 1.471 | |
CBr3Cl | tribromochloromethane | 1 | A1 | 747 | 573 | -174 | 1.303 | |
CBr2Cl2 | dibromodichloromethane | 8 | B2 | 768 | 590 | -178 | 1.303 | |
CCl3I | trichloroiodomethane | 4 | E | 755 | 601 | -154 | 1.256 | |
CCl3I | trichloroiodomethane | 6 | E | 188 | 153 | -35 | 1.229 | |
CH3NO3 | Methyl nitrate | 11 | A' | 578 | 470 | -108 | 1.231 | |
CH3NO3 | Methyl nitrate | 16 | A" | 758 | 608 | -150 | 1.246 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 218 | -77 | 1.351 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 174 | -53 | 1.307 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 108 | -78 | 1.715 |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 393 | -116 | 1.296 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 179 | -61 | 1.338 | |
CH3SSCH3 | Disulfide, dimethyl | 12 | A | 134 | 105 | -29 | 1.273 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 70 | -47 | 1.664 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 208 | -66 | 1.315 | |
C6H6 | Benzvalene | 6 | A1 | 1367 | 1128 | -239 | 1.212 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 765 | -231 | 1.302 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 9 | A' | 779 | 644 | -135 | 1.209 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -207 | -657 | -2.169 | |
CH3NO | nitrosomethane | 7 | A' | 842 | 662 | -180 | 1.272 | |
CDCl3 | trichloromethane-d | 5 | E | 749 | 614 | -135 | 1.221 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 508 | 171 | 0.663 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 936 | 432 | 0.539 | |
C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 709 | 237 | 0.666 | |
CD3Cl | methyl chloride d3 | 3 | A1 | 701 | 579 | -122 | 1.212 | |
C4H4 | cyclobutadiene | 14 | B2u | 719 | 584 | -135 | 1.230 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 538 | -184 | 1.343 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -84 | -279 | -2.339 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 397 | 141 | 0.646 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 262 | -88 | 1.338 | |
CHFClI | fluorochloroiodomethane | 5 | A | 764 | 581 | -183 | 1.314 | |
CHFClI | fluorochloroiodomethane | 7 | A | 418 | 328 | -90 | 1.273 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 219 | 75 | 0.656 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.326 | |
CCl2 | dichloromethylene | 2 | A1 | 335 | 254 | -82 | 1.322 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 553 | -205 | 1.372 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 597 | -156 | 1.262 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 321 | -126 | 1.391 | |
CF2Cl | difluorochloromethyl radical | 2 | A' | 761 | 603 | -158 | 1.262 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 512 | -235 | 1.458 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 668 | -251 | 1.376 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 488 | -162 | 1.333 | |
HCCl | Chloromethylene | 3 | A' | 812 | 615 | -197 | 1.320 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 127 | -43 | 1.336 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 483 | -124 | 1.256 |
C2H2ClF | 1-chloro-1-fluoroethylene | 7 | A' | 700 | 572 | -129 | 1.225 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 582 | -191 | 1.329 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 397 | -218 | 1.550 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 334 | -191 | 1.572 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 209 | -138 | 1.656 | |
HOCO | Hydrocarboxyl radical | 4 | A' | 1088 | 893 | -195 | 1.218 | |
COHCl | Formyl chloride | 4 | A' | 739 | 593 | -145 | 1.245 | |
COHCl | Formyl chloride | 5 | A' | 457 | 359 | -98 | 1.273 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 439 | 205 | 0.533 |
ClCO | carbonyl monochloride | 2 | A' | 570 | 407 | -163 | 1.400 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 186 | -149 | 1.799 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 869 | -267 | 1.308 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 156 | -108 | 1.695 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 103 | -255 | 3.474 |
C6H8 | (Z)-hexa-1,3,5-triene | 35 | B2 | 479 | 687 | 208 | 0.697 | |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 352 | 109 | 0.690 | |
HCCN | cyanomethylene | 4 | Π | 383 | 602 | 219 | 0.636 | |
HCCN | cyanomethylene | 5 | Π | 129 | 366 | 237 | 0.352 | |
ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1482 | -318 | 1.214 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 978 | -291 | 1.297 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 644 | -204 | 1.317 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 370 | -174 | 1.471 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 234 | -151 | 1.648 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 253 | -135 | 1.534 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 715 | -170 | 1.238 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 338 | -201 | 1.596 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1136 | -366 | 1.322 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 359 | -194 | 1.539 | |
HNCS | Isothiocyanic acid | 4 | A' | 615 | 498 | -117 | 1.235 | |
HNCS | Isothiocyanic acid | 5 | A' | 469 | 385 | -85 | 1.220 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 564 | -214 | 1.379 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 488 | -201 | 1.412 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 367 | -166 | 1.451 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 298 | -195 | 1.656 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 221 | -97 | 1.442 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 259 | -170 | 1.660 | |
CCl3 | Trichloromethyl radical | 3 | E | 898 | 677 | -221 | 1.326 | |
OH | Hydroxyl radical | 1 | Σ | 3570 | 3075 | -495 | 1.161 | |
OH+ | hydoxyl cation | 1 | Σ | 2956 | 2539 | -417 | 1.164 | |
CHCl2 | dichloromethyl radical | 6 | A" | 902 | 687 | -215 | 1.312 | |
CHCl2+ | dichloromethyl cation | 2 | A1 | 860 | 700 | -160 | 1.228 | |
NF2 | Difluoroamino radical | 2 | A1 | 573 | 428 | -145 | 1.338 | |
CCl | carbon monochloride | 1 | Σ | 866 | 642 | -224 | 1.349 | |
CCl+ | carbon monochloride cation | 1 | Σ | 1165 | 860 | -305 | 1.354 | |
SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 424 | -103 | 1.242 | |
SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 482 | -108 | 1.223 | |
CH2Cl | chloromethyl radical | 3 | A1 | 827 | 682 | -145 | 1.213 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -261 | -663 | -1.539 | |
CH2Cl+ | chloromethyl cation | 3 | A1 | 1038 | 849 | -189 | 1.222 | |
HCP+ | Phosphaethyne cation | 2 | Σ | 1282 | 1038 | -244 | 1.235 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 255 | -568 | 3.223 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 868 | -284 | 1.327 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 397 | -121 | 1.304 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1002 | -360 | 1.359 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 780 | -285 | 1.366 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 292 | -206 | 1.707 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1033 | -358 | 1.347 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 379 | -151 | 1.400 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 526 | 193 | 0.633 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 961 | -346 | 1.360 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 794 | -386 | 1.486 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 662 | -376 | 1.567 | |
HClO4 | perchloric acid | 5 | A' | 711 | 453 | -258 | 1.571 | |
HClO4 | perchloric acid | 6 | A' | 569 | 318 | -251 | 1.791 | |
HClO4 | perchloric acid | 7 | A' | 548 | 289 | -259 | 1.898 | |
HClO4 | perchloric acid | 8 | A' | 405 | 187 | -218 | 2.170 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 801 | -441 | 1.551 | |
HClO4 | perchloric acid | 10 | A" | 576 | 321 | -255 | 1.797 | |
HClO4 | perchloric acid | 11 | A" | 408 | 215 | -193 | 1.898 | |
HClO4 | perchloric acid | 12 | A" | 191 | -192 | -383 | -0.993 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 680 | -381 | 1.560 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 482 | -233 | 1.485 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 300 | -249 | 1.830 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 820 | -495 | 1.603 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 325 | -264 | 1.812 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 205 | -200 | 1.978 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 116 | -157 | 2.354 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1117 | -674 | 1.603 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 441 | -134 | 1.305 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 407 | -126 | 1.308 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 379 | -141 | 1.372 | |
HF | Hydrogen fluoride | 1 | Σ | 3961 | 3435 | -527 | 1.153 | |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 937 | -199 | 1.212 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 595 | -237 | 1.398 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 384 | -164 | 1.426 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 349 | -73 | 1.210 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 230 | -149 | 1.647 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 149 | -75 | 1.502 | |
H2SO4 | Sulfuric acid | 10 | B | 1452 | 1177 | -276 | 1.234 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 667 | -215 | 1.323 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 355 | -203 | 1.574 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 347 | -159 | 1.458 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 178 | -109 | 1.614 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 178 | -109 | 1.614 |
HNO3 | Nitric acid | 4 | A' | 1325 | 1074 | -251 | 1.234 | |
HNO3 | Nitric acid | 7 | A' | 579 | 449 | -130 | 1.288 | |
HNO3 | Nitric acid | 8 | A" | 762 | 617 | -145 | 1.234 | |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 990 | -261 | 1.264 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 345 | -147 | 1.425 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 219 | -125 | 1.570 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 98 | -96 | 1.974 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 351 | -104 | 1.295 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 196 | -88 | 1.451 | |
PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 393 | -111 | 1.283 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 168 | -84 | 1.497 | |
PCl3 | Phosphorus trichloride | 3 | E | 482 | 386 | -96 | 1.249 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 127 | -71 | 1.561 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 78 | -293 | 4.734 |
H2O | Water | 1 | A1 | 3657 | 3224 | -433 | 1.134 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1325 | -548 | 1.413 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 441 | -114 | 1.258 | |
HNO2 | Nitrous acid | 2 | A' | 1700 | 1398 | -302 | 1.216 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 619 | -231 | 1.374 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 91 | -74 | 1.818 | |
F2O | Difluorine monoxide | 2 | A1 | 461 | 358 | -103 | 1.289 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 1041 | -294 | 1.282 | |
F2SO | Thionyl Fluoride | 2 | A' | 808 | 642 | -167 | 1.260 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 364 | -167 | 1.459 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 223 | -155 | 1.695 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 285 | -107 | 1.377 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 912 | -298 | 1.327 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 485 | -162 | 1.335 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 353 | -139 | 1.392 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 381 | -106 | 1.279 | |
PF3 | Phosphorus trifluoride | 4 | E | 344 | 275 | -69 | 1.252 | |
SF4 | Sulfur tetrafluoride | 1 | A1 | 892 | 695 | -197 | 1.284 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 349 | -183 | 1.525 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 125 | -103 | 1.830 | |
SF4 | Sulfur tetrafluoride | 5 | A2 | 412 | 303 | -109 | 1.359 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 225 | -128 | 1.572 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 351 | -124 | 1.354 | |
IF5 | pentafluoroiodine | 3 | A1 | 318 | 238 | -80 | 1.337 | |
IF5 | pentafluoroiodine | 4 | B1 | 276 | 217 | -59 | 1.273 | |
IF5 | pentafluoroiodine | 8 | E | 324 | 259 | -65 | 1.253 | |
IF5 | pentafluoroiodine | 9 | E | 189 | 148 | -41 | 1.276 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 326 | -111 | 1.340 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 295 | -110 | 1.374 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 175 | -89 | 1.508 | |
AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 231 | -66 | 1.283 | |
AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 305 | -67 | 1.220 | |
AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 313 | -73 | 1.232 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 261 | -81 | 1.311 | |
BrF3 | Bromine trifluoride | 1 | A1 | 675 | 494 | -181 | 1.366 | |
BrF3 | Bromine trifluoride | 2 | A1 | 552 | 445 | -107 | 1.240 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 143 | -99 | 1.687 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 236 | -114 | 1.485 | |
KF | Potassium Fluoride | 1 | Σ | 423 | 326 | -98 | 1.300 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1430 | -414 | 1.289 | |
FNO3 | Fluorine nitrate | 1 | A' | 1759 | 1426 | -333 | 1.233 | |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 502 | -181 | 1.359 | |
BrF5 | bromine pentafluoride | 2 | A1 | 587 | 465 | -122 | 1.263 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 202 | -167 | 1.829 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 221 | -91 | 1.413 | |
BrF5 | bromine pentafluoride | 5 | B2 | 535 | 436 | -99 | 1.227 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 252 | -163 | 1.649 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 164 | -73 | 1.445 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 40 | -32 | 1.799 | |
PBr3 | Phosphorus tribromide | 1 | A1 | 380 | 311 | -69 | 1.223 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 113 | -49 | 1.432 | |
PBr3 | Phosphorus tribromide | 3 | E | 400 | 330 | -70 | 1.213 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 82 | -34 | 1.419 | |
SiBr4 | Silicon tetrabromide | 1 | A1 | 249 | 194 | -55 | 1.283 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 506 | -246 | 1.486 | |
ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 431 | -98 | 1.228 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 72 | -256 | 4.541 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 259 | -69 | 1.268 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 206 | -236 | 2.149 | |
HOCl | hypochlorous acid | 1 | A' | 3609 | 3175 | -434 | 1.137 | |
ICl | Iodine monochloride | 1 | Σ | 381 | 311 | -70 | 1.225 | |
Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 236 | -60 | 1.257 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 561 | -125 | 1.222 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 889 | -316 | 1.355 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 403 | -174 | 1.431 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 238 | -170 | 1.713 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 100 | -118 | 2.181 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 147 | -135 | 1.914 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 370 | -216 | 1.584 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 215 | -173 | 1.805 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1051 | -383 | 1.365 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 195 | -167 | 1.852 | |
BrOCl | Bromine hypochlorite | 1 | A' | 676 | 532 | -143 | 1.269 | |
CaBr | Calcium monobromide | 1 | Σ | 284 | 231 | -52 | 1.226 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 415 | -131 | 1.317 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 345 | -121 | 1.349 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 139 | -63 | 1.450 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 59 | -36 | 1.604 |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 351 | -110 | 1.314 | |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 154 | -90 | 1.584 | |
SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 397 | -102 | 1.257 | |
SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 201 | -53 | 1.263 | |
SiHCl3 | Trichlorosilane | 5 | E | 600 | 495 | -105 | 1.211 | |
NCl3 | nitrogen trichloride | 2 | A1 | 349 | 266 | -83 | 1.312 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 525 | -117 | 1.224 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 191 | -66 | 1.344 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 327 | -154 | 1.473 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 172 | -94 | 1.547 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 410 | -180 | 1.438 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 235 | -98 | 1.417 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 123 | -64 | 1.523 | |
SbCl3 | Antimony Trichloride | 2 | A1 | 153 | 118 | -35 | 1.295 | |
SbCl3 | Antimony Trichloride | 4 | E | 122 | 98 | -24 | 1.245 | |
SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 332 | -92 | 1.279 | |
SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 179 | -42 | 1.234 | |
PCl5 | Phosphorus pentachloride | 1 | A1' | 394 | 271 | -123 | 1.454 | |
PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 374 | -91 | 1.242 | |
PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 203 | -96 | 1.473 | |
PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 413 | -179 | 1.432 | |
PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 180 | -93 | 1.514 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 53 | -47 | 1.900 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 175 | -107 | 1.613 | |
O3 | Ozone | 2 | A1 | 705 | 527 | -178 | 1.338 | |
GeCl4 | Germanium Tetrachloride | 2 | E | 134 | 109 | -25 | 1.232 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 499 | -291 | 1.583 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 234 | -184 | 1.785 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 586 | -237 | 1.403 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 627 | -318 | 1.507 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 287 | -161 | 1.561 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 664 | -446 | 1.673 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 124 | -36 | 1.288 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1508 | -368 | 1.244 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1041 | -277 | 1.266 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1226 | -392 | 1.320 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1131 | -266 | 1.235 | |
NO2+ | Nitrogen dioxide cation | 2 | Σu | 2362 | 1901 | -461 | 1.243 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 733 | -371 | 1.506 | |
NHF2 | difluoramine | 4 | A' | 500 | 377 | -123 | 1.326 | |
S8 | Octasulfur | 1 | A1 | 475 | 373 | -102 | 1.274 | |
S8 | Octasulfur | 2 | A1 | 218 | 152 | -66 | 1.433 | |
S8 | Octasulfur | 3 | B1 | 411 | 213 | -198 | 1.928 | |
S8 | Octasulfur | 4 | B2 | 243 | 158 | -85 | 1.534 | |
S8 | Octasulfur | 5 | E1 | 471 | 367 | -104 | 1.282 | |
S8 | Octasulfur | 6 | E1 | 191 | 136 | -55 | 1.408 | |
S8 | Octasulfur | 7 | E2 | 475 | 364 | -111 | 1.303 | |
S8 | Octasulfur | 8 | E2 | 152 | 99 | -53 | 1.534 | |
S8 | Octasulfur | 10 | E3 | 437 | 292 | -145 | 1.498 | |
S8 | Octasulfur | 11 | E3 | 248 | 173 | -75 | 1.431 | |
N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 1012 | -249 | 1.246 | |
N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 542 | -115 | 1.211 | |
N2O4 | Dinitrogen tetroxide | 8 | B2u | 1757 | 1397 | -360 | 1.257 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 143 | -122 | 1.851 | |
N2O4 | Dinitrogen tetroxide | 10 | B3g | 1718 | 1387 | -331 | 1.239 | |
N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 342 | -83 | 1.244 | |
N2O3 | Dinitrogen trioxide | 1 | A' | 1832 | 1468 | -364 | 1.248 | |
N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1323 | -329 | 1.248 | |
N2O3 | Dinitrogen trioxide | 3 | A' | 1305 | 1077 | -228 | 1.212 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 142 | 79 | 0.442 |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 404 | -121 | 1.300 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 134 | -74 | 1.547 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 398 | -137 | 1.343 | |
SF5 | Sulfur pentafluoride | 2 | A1 | 633 | 503 | -130 | 1.258 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 277 | -277 | 2.002 | |
SF5 | Sulfur pentafluoride | 7 | E | 818 | 670 | -148 | 1.221 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 304 | -221 | 1.728 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 201 | -186 | 1.925 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 191 | 82 | 0.570 | |
NS | Mononitrogen monosulfide | 1 | Σ | 1204 | 989 | -215 | 1.217 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 54 | -57 | 2.054 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -128 | -324 | -1.540 | |
SiP | Silicon monophosphide | 1 | Σ | 611 | 504 | -107 | 1.211 | |
MgOH | magnesium hydroxide | 3 | torsion | Π | 188 | 108 | -80 | 1.745 |
PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 874 | -202 | 1.231 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 987 | -340 | 1.345 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 267 | -86 | 1.321 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -101 | -424 | -3.211 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 104 | -56 | 1.545 | |
P4 | Phosphorus tetramer | 1 | A1 | 601 | 486 | -115 | 1.236 | |
P4 | Phosphorus tetramer | 2 | E | 361 | 284 | -77 | 1.272 | |
P4 | Phosphorus tetramer | 3 | T2 | 467 | 359 | -108 | 1.300 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 664 | -153 | 1.231 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 501 | -152 | 1.303 | |
ClOOCl | Dichlorine dioxide | 6 | B | 419 | 341 | -78 | 1.228 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 408 | -186 | 1.456 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 424 | 143 | 0.663 | |
BrNO | Nitrosyl bromide | 1 | A' | 1799 | 1427 | -372 | 1.261 | |
ClNO2 | Nitryl chloride | 4 | B1 | 652 | 534 | -118 | 1.222 | |
ClNO2 | Nitryl chloride | 6 | B2 | 408 | 314 | -94 | 1.300 | |
P2H4 | Diphosphine | 6 | A | 437 | 349 | -88 | 1.253 | |
P2H4 | Diphosphine | 7 | A | 169 | 92 | -77 | 1.836 | |
GaCl3 | Gallium trichloride | 2 | A2" | 143 | 118 | -25 | 1.217 | |
PI3 | Phosphorus triiodide | 1 | A1 | 303 | 244 | -59 | 1.240 | |
PI3 | Phosphorus triiodide | 2 | A1 | 111 | 82 | -29 | 1.347 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 57 | -22 | 1.390 | |
H2S2 | Disulfane | 3 | A | 515 | 399 | -116 | 1.291 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 313 | -104 | 1.333 |
SeF4 | Selenium tetrafluoride | 3 | A1 | 361 | 292 | -69 | 1.236 | |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 118 | -38 | 1.327 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 178 | -72 | 1.403 | |
SeF4 | Selenium tetrafluoride | 9 | B2 | 409 | 312 | -97 | 1.312 | |
SiH3Br | bromosilane | 3 | A1 | 430 | 348 | -82 | 1.236 | |
SiH3Cl | chlorosilane | 3 | A1 | 551 | 440 | -111 | 1.251 | |
SiI4 | silicon tetraiodide | 1 | A1 | 168 | 129 | -39 | 1.303 | |
SiI4 | silicon tetraiodide | 2 | E | 63 | 52 | -11 | 1.223 | |
SiI4 | silicon tetraiodide | 3 | T2 | 405 | 323 | -82 | 1.255 | |
SiI4 | silicon tetraiodide | 4 | T2 | 94 | 77 | -17 | 1.226 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 378 | -94 | 1.248 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 354 | -128 | 1.362 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 260 | -76 | 1.292 | |
CuF | Copper monofluoride | 1 | Σ | 615 | 885 | 270 | 0.695 | |
HOBr | Hypobromous acid | 1 | A' | 3615 | 3195 | -420 | 1.131 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 612 | -136 | 1.223 | |
SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 411 | -111 | 1.269 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 145 | -56 | 1.386 | |
SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 410 | -100 | 1.243 | |
HSiBr | monobromosilylene | 3 | A' | 413 | 329 | -84 | 1.254 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 359 | -256 | 1.713 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 179 | -122 | 1.678 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 135 | -48 | 1.351 |
FSSF | Difluorodisulfane | 6 | B | 320 | 195 | -125 | 1.640 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 344 | -173 | 1.502 | |
XeF2 | Xenon difluoride | 2 | Σu | 560 | 421 | -139 | 1.330 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 148 | -65 | 1.441 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 379 | -176 | 1.464 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 196 | -95 | 1.487 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 371 | -153 | 1.414 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 169 | -49 | 1.293 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 118 | -98 | 1.836 | |
XeF4 | Xenon tetrafluoride | 6 | Eu | 586 | 464 | -122 | 1.262 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 133 | -28 | 1.211 | |
NH2- | amino anion | 1 | A1 | 3122 | 2474 | -648 | 1.262 | |
NH2- | amino anion | 3 | B2 | 3190 | 2501 | -690 | 1.276 | |
KrF2 | Krypton difluoride | 1 | Σg | 449 | 365 | -84 | 1.229 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 167 | -68 | 1.405 | |
N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1119 | -404 | 1.361 | |
N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 340 | -83 | 1.245 | |
SF5Cl | sulfur chloropentafluoride | 2 | A1 | 705 | 555 | -151 | 1.272 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 404 | -198 | 1.491 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 251 | -153 | 1.611 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 313 | -191 | 1.609 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 365 | -227 | 1.621 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 259 | -182 | 1.700 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 135 | -138 | 2.015 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 272 | -83 | 1.306 | |
SO | Sulfur monoxide | 1 | Σ | 1138 | 923 | -215 | 1.233 | |
HSSSH | trisulfane | 3 | A | 480 | 382 | -98 | 1.256 | |
HSSSH | trisulfane | 8 | B | 480 | 361 | -119 | 1.330 | |
HSSSH | trisulfane | 3 | A' | 480 | 381 | -99 | 1.259 | |
HSSSH | trisulfane | 5 | A' | 240 | 139 | -101 | 1.723 | |
HSSSH | trisulfane | 8 | A" | 480 | 362 | -118 | 1.326 | |
PF2 | Phosphorus difluoride | 2 | A1 | 366 | 299 | -67 | 1.225 | |
HOClO | Chlorous acid | 3 | A | 978 | 734 | -244 | 1.332 | |
HOClO | Chlorous acid | 4 | A | 592 | 457 | -135 | 1.295 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 411 | -112 | 1.272 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 421 | -110 | 1.262 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 408 | -546 | 2.337 | |
SBr2 | Sulfur dibromide | 1 | A1 | 405 | 322 | -83 | 1.257 | |
SBr2 | Sulfur dibromide | 3 | B2 | 418 | 340 | -78 | 1.230 | |
HOI | Hypoiodous acid | 1 | A' | 3626 | 3190 | -436 | 1.137 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1238 | -262 | 1.212 | |
SeCl2 | Selenium Dichloride | 1 | A1 | 415 | 340 | -75 | 1.221 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 109 | -44 | 1.402 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1941 | -1008 | 1.519 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2219 | -720 | 1.324 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 431 | 163 | 0.621 | |
HS2 | Thiosulfeno radical | 1 | A' | 2688 | 2262 | -426 | 1.188 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 435 | -161 | 1.371 | |
ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1392 | -344 | 1.247 | |
ClONO2 | Chlorine nitrate | 2 | A' | 1293 | 1053 | -239 | 1.227 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 192 | -81 | 1.421 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 569 | -142 | 1.250 | |
SiBr | Silicon monobromide | 1 | Σ | 421 | 339 | -82 | 1.241 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 406 | -126 | 1.311 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1254 | -327 | 1.260 | |
I3- | triiodide | 1 | Σg | 112 | 88 | -24 | 1.275 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 443 | -134 | 1.302 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 1141 | -346 | 1.303 | |
N2H2 | (E)-diazene | 3 | Ag | 1529 | 1264 | -265 | 1.210 | |
K2O2 | dipotassium dioxide | 3 | B1u | 433 | 348 | -85 | 1.244 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 421 | -126 | 1.299 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1177 | -266 | 1.226 | |
AsCl | Arsenic monochloride | 1 | Σ | 439 | 359 | -80 | 1.222 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 683 | -144 | 1.212 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 549 | -236 | 1.431 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 234 | -325 | 2.388 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 396 | -266 | 1.674 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 369 | 133 | 0.640 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1081 | -291 | 1.270 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 393 | -179 | 1.456 | |
BH3PH3 | borane phosphine | 12 | E | 447 | 365 | -82 | 1.226 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 244 | 112 | 0.541 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 613 | 373 | 0.391 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 784 | -252 | 1.322 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 439 | -161 | 1.368 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1081 | -328 | 1.303 | |
BBr | Boron monobromide | 1 | Σ | 677 | 545 | -132 | 1.242 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 338 | -121 | 1.357 | |
BCl | boron monochloride | 1 | Σ | 829 | 654 | -175 | 1.268 | |
SSO | Disulfur monoxide | 1 | A' | 1166 | 905 | -262 | 1.290 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 435 | -244 | 1.560 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 258 | -122 | 1.471 | |
OBrO | Bromine dioxide radical | 1 | A1 | 799 | 626 | -173 | 1.277 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 664 | -184 | 1.277 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 225 | -267 | 2.191 | |
BrOBr | Bromine oxide | 3 | B2 | 629 | 506 | -123 | 1.244 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 77 | -28 | 1.372 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 518 | -202 | 1.390 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 701 | -212 | 1.303 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 473 | -159 | 1.336 | |
S2N2 | Disulfur dinitride | 3 | B1u | 656 | 524 | -132 | 1.252 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 520 | -270 | 1.519 | |
S2N2 | Disulfur dinitride | 5 | B3g | 898 | 735 | -163 | 1.222 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 287 | -187 | 1.653 | |
H2OH2O | water dimer | 3 | A' | 3601 | 3054 | -547 | 1.179 | |
H2OH2O | water dimer | 6 | A' | 311 | 557 | 246 | 0.558 | |
H2OH2O | water dimer | 7 | A' | 143 | 298 | 155 | 0.481 | |
H2OH2O | water dimer | 8 | A' | 103 | 194 | 91 | 0.531 | |
H2OH2O | water dimer | 10 | A" | 523 | 869 | 346 | 0.602 | |
H2OH2O | water dimer | 11 | A" | 108 | 225 | 117 | 0.480 | |
H2OH2O | water dimer | 12 | A" | 88 | -93 | -181 | -0.945 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 170 | -205 | 2.209 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 37 | -11 | 1.284 | |
SF3 | Sulfur trifluoride | 1 | A' | 844 | 689 | -155 | 1.224 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 324 | -216 | 1.668 | |
NH2NO | Nitrosamide | 6 | A | 1059 | 850 | -209 | 1.246 | |
C5H6 | Propellane | 9 | A2" | 615 | 466 | -149 | 1.319 | |
Si2H2 | disilyne | 6 | B2 | 1100 | 872 | -228 | 1.261 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 489 | -173 | 1.353 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 339 | -111 | 1.328 | |
ClS2 | Sulfur chloride | 3 | A' | 196 | 141 | -55 | 1.387 | |
BrONO2 | Bromine nitrate | 1 | A' | 1714 | 1374 | -340 | 1.247 | |
BrONO2 | Bromine nitrate | 2 | A' | 1288 | 1051 | -237 | 1.226 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 568 | -160 | 1.281 | |
ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 658 | 213 | 0.676 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 650 | 335 | 0.485 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 403 | -86 | 1.214 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2973 | 765 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2137 | 516 | 0.758 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 933 | -230 | 1.247 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 316 | -174 | 1.550 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 433 | -359 | 1.830 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1480 | -389 | 1.263 | |
ONNO | NO dimer | 2 | A1 | 239 | 441 | 201 | 0.543 | |
ONNO | NO dimer | 3 | A1 | 135 | 284 | 150 | 0.473 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 224 | 107 | 0.521 |
ONNO | NO dimer | 5 | B2 | 1789 | 1354 | -435 | 1.321 | |
ONNO | NO dimer | 6 | B2 | 429 | 639 | 210 | 0.672 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1421 | -364 | 1.256 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 476 | 260 | 0.454 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 228 | -242 | 2.065 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 505 | -194 | 1.385 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 316 | -87 | 1.277 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 159 | 59 | 0.629 | |
HOSH | hydrogen thioperoxide | 1 | A | 3626 | 3198 | -428 | 1.134 | |
SOH+ | Sulfur Monoxide, protonated | 2 | A' | 1150 | 930 | -220 | 1.237 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 396 | -156 | 1.395 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 181 | -96 | 1.534 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1326 | -389 | 1.293 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 148 | -122 | 1.821 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1152 | -335 | 1.291 | |
BrONO | Bromine nitrite | 1 | A' | 1723 | 1376 | -347 | 1.253 | |
HSO3 | Hydroxysulfonyl radical | 2 | A | 1309 | 1078 | -231 | 1.214 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 814 | -482 | 1.593 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 765 | -332 | 1.434 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 530 | -229 | 1.432 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 367 | -171 | 1.465 | |
ZnCH2 | Zinc methylene | 4 | B1 | 525 | 760 | 235 | 0.691 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1422 | -318 | 1.224 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 107 | -33 | 1.303 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1361 | -336 | 1.247 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 545 | 165 | 0.697 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 865 | -337 | 1.389 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 625 | -385 | 1.615 |