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 0.9935.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
CCl4 | Carbon tetrachloride | 3 | T2 | 776 | 629 | -147 | 1.233 | |
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 164 | 51 | 0.688 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 177 | -63 | 1.352 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 106 | -31 | 1.286 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 93 | -33 | 1.357 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 399 | 140 | 0.649 | |
CH3COOH | Acetic acid | 11 | A' | 657 | 534 | -123 | 1.231 | |
CH3COOH | Acetic acid | 18 | torsion | A" | 93 | 74 | -19 | 1.261 |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 392 | 192 | 0.511 |
CHCl3 | Chloroform | 5 | E | 774 | 616 | -158 | 1.256 | |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 546 | -126 | 1.231 | |
CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 568 | -127 | 1.224 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 272 | -61 | 1.223 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 255 | -71 | 1.281 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 210 | -52 | 1.245 | |
CH3CCl3 | Ethane, 1,1,1-trichloro- | 10 | E | 724 | 592 | -132 | 1.223 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -607 | -691 | -0.139 |
HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1212 | 452 | 0.627 | |
CH2BrCl | Methane, bromochloro- | 4 | A' | 744 | 614 | -130 | 1.212 | |
CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 608 | -150 | 1.247 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 457 | -247 | 1.539 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 108 | -177 | 2.647 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 700 | -196 | 1.280 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 524 | -214 | 1.408 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 449 | 160 | 0.643 |
HNCO | Isocyanic acid | 4 | A' | 777 | 623 | -153 | 1.246 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 116 | -56 | 1.485 | |
CHBrCl2 | Methane, bromodichloro- | 8 | A" | 754 | 607 | -147 | 1.243 | |
CH3CHCl2 | Ethane, 1,1-dichloro- | 16 | A" | 704 | 573 | -131 | 1.229 | |
CH3COCl | Acetyl Chloride | 9 | A' | 445 | 364 | -81 | 1.224 | |
CHFCl2 | fluorodichloromethane | 8 | A" | 807 | 619 | -188 | 1.305 | |
CCl2O | Phosgene | 5 | B2 | 849 | 659 | -190 | 1.288 | |
CHF2Cl | difluorochloromethane | 4 | A' | 812 | 672 | -140 | 1.209 | |
CHF2Cl | difluorochloromethane | 6 | A' | 413 | 336 | -77 | 1.229 | |
CH3NO2 | Methane, nitro- | 5 | A' | 1380 | 1114 | -266 | 1.239 | |
CBrCl3 | Methane, bromotrichloro- | 4 | E | 775 | 617 | -158 | 1.256 | |
CFCl3 | Trichloromonofluoromethane | 4 | E | 847 | 665 | -182 | 1.274 | |
CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 712 | -190 | 1.266 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 387 | -89 | 1.230 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 202 | -74 | 1.369 | |
CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 515 | -117 | 1.227 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 87 | -49 | 1.555 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 33 | -77 | 3.299 |
C6H4Cl2 | 1,4-dichlorobenzene | 30 | B3u | 122 | 99 | -23 | 1.236 | |
CH2BrCH2Br | Ethane, 1,2-dibromo- | 10 | A | 91 | 74 | -17 | 1.229 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 413 | -1029 | 3.490 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 808 | -553 | 1.684 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3009 | 2045 | 0.320 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 301 | -76 | 1.254 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 103 | -85 | 1.824 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 68 | 41 | 0.397 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 175 | 116 | 0.336 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 195 | 68 | 0.650 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 90 | -40 | 1.445 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 234 | -55 | 1.237 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 26 | -34 | 2.271 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 107 | -28 | 1.266 |
C4H9N | Pyrrolidine | 36 | A" | 65 | 49 | -16 | 1.323 | |
CO2 | Carbon dioxide | 3 | Πu | 667 | 551 | -116 | 1.210 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 112 | -142 | 2.260 |
C6H12N2 | Triethylenediamine | 18 | A2" | 783 | 647 | -136 | 1.211 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 151 | -48 | 1.321 |
C2H2N2O | Furazan | 15 | B2 | 888 | 633 | -255 | 1.404 | |
CH2N4 | 1H-Tetrazole | 10 | A' | 969 | 750 | -219 | 1.292 | |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 677 | -248 | 1.365 | |
C2H4O3 | trioxolane124 | 19 | B | 926 | 756 | -170 | 1.225 | |
C2H4O3 | trioxolane124 | 21 | B | 193 | 148 | -45 | 1.307 | |
C2H2N4 | sym-tetrazine | 5 | Au | 335 | 266 | -69 | 1.260 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 636 | -247 | 1.388 | |
C2H2N4 | sym-tetrazine | 18 | B3u | 254 | 114 | -140 | 2.230 | |
N2H4 | Hydrazine | 6 | A | 780 | 615 | -165 | 1.268 | |
CBr2ClF | dibromochlorofluoromethane | 2 | A' | 806 | 642 | -164 | 1.256 | |
CBrCl2F | bromodichlorofluoromethane | 7 | A" | 838 | 645 | -193 | 1.299 | |
CBrClF2 | Methane, bromochlorodifluoro- | 2 | A' | 872 | 711 | -161 | 1.227 | |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 17 | A | 247 | 202 | -45 | 1.221 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -42 | -90 | -1.147 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | -22 | -262 | -10.867 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 974 | -417 | 1.428 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 778 | 275 | 0.647 | |
F2CCCF2 | tetrafluoroallene | 4 | B1 | 165 | 135 | -30 | 1.221 | |
Cl2CS | Thiophosgene | 5 | B2 | 816 | 620 | -196 | 1.315 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 322 | 119 | 0.631 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3273 | 673 | 0.794 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 252 | -76 | 1.300 | |
C2H3NO3 | Oxamic acid | 16 | A" | 984 | 812 | -172 | 1.212 | |
C2H3NO3 | Oxamic acid | 17 | A" | 815 | 659 | -156 | 1.237 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 114 | -48 | 1.415 | |
C3H6O | Oxetane | 7 | A1 | 1018 | 809 | -209 | 1.259 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 918 | -310 | 1.337 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 153 | 92 | 0.398 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 497 | 273 | 0.451 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 205 | -43 | 1.209 | |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 674 | -2405 | 4.567 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 302 | 165 | 0.454 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 82 | -20 | 1.246 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 82 | -20 | 1.246 |
CH2FCl | fluorochloromethane | 5 | A' | 760 | 613 | -147 | 1.239 | |
CHFClBr | fluorochlorobromomethane | 5 | A | 788 | 618 | -169 | 1.274 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 198 | -61 | 1.305 | |
CBr3Cl | tribromochloromethane | 1 | A1 | 747 | 600 | -147 | 1.244 | |
CBr2Cl2 | dibromodichloromethane | 8 | B2 | 768 | 607 | -161 | 1.264 | |
CCl3I | trichloroiodomethane | 4 | E | 755 | 604 | -151 | 1.251 | |
CH3NO3 | Methyl nitrate | 11 | A' | 578 | 469 | -109 | 1.232 | |
CH3NO3 | Methyl nitrate | 16 | A" | 758 | 608 | -150 | 1.248 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 218 | -77 | 1.353 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 186 | -41 | 1.217 | |
CH3ONO | Methyl nitrite | 15 | torsion | A" | 186 | 108 | -78 | 1.717 |
C6H6 | Benzvalene | 6 | A1 | 1367 | 1126 | -241 | 1.214 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 764 | -232 | 1.303 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | 124 | -326 | 3.615 | |
CH3NO | nitrosomethane | 7 | A' | 842 | 661 | -181 | 1.273 | |
CDCl3 | trichloromethane-d | 5 | E | 749 | 607 | -142 | 1.233 | |
C4H4 | cyclobutadiene | 14 | B2u | 719 | 584 | -135 | 1.231 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 394 | 137 | 0.651 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 105 | -195 | 2.857 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 267 | -83 | 1.310 | |
CHFClI | fluorochloroiodomethane | 5 | A | 764 | 612 | -152 | 1.249 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 219 | 75 | 0.657 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 343 | -113 | 1.328 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 540 | -218 | 1.405 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 607 | -146 | 1.240 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 344 | -103 | 1.299 | |
CF2Cl | difluorochloromethyl radical | 2 | A' | 761 | 620 | -141 | 1.227 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 502 | -245 | 1.488 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 724 | -195 | 1.270 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 487 | -163 | 1.334 | |
HCCl | Chloromethylene | 3 | A' | 812 | 645 | -166 | 1.258 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 127 | -43 | 1.338 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 482 | -124 | 1.257 |
HOCO | Hydrocarboxyl radical | 4 | A' | 1088 | 892 | -196 | 1.219 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 439 | 205 | 0.533 |
ClCO | carbonyl monochloride | 3 | A' | 335 | 235 | -100 | 1.425 | |
HCCN | cyanomethylene | 4 | Π | 383 | 601 | 218 | 0.637 | |
HCCN | cyanomethylene | 5 | Π | 129 | 366 | 237 | 0.353 | |
ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1462 | -338 | 1.231 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 468 | -221 | 1.472 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 438 | -95 | 1.217 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 373 | -120 | 1.323 | |
OH | Hydroxyl radical | 1 | Σ | 3570 | 3072 | -498 | 1.162 | |
OH+ | hydoxyl cation | 1 | Σ | 2956 | 2536 | -420 | 1.166 | |
CHCl2 | dichloromethyl radical | 4 | A' | 190 | 290 | 100 | 0.655 | |
NF2 | Difluoroamino radical | 2 | A1 | 573 | 428 | -145 | 1.339 | |
CCl | carbon monochloride | 1 | Σ | 866 | 708 | -159 | 1.224 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | 197 | -205 | 2.045 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 233 | -590 | 3.537 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 409 | -89 | 1.217 | |
HClO4 | perchloric acid | 6 | A' | 569 | 463 | -106 | 1.228 | |
HClO4 | perchloric acid | 7 | A' | 548 | 428 | -120 | 1.279 | |
HClO4 | perchloric acid | 8 | A' | 405 | 313 | -92 | 1.296 | |
HClO4 | perchloric acid | 10 | A" | 576 | 466 | -110 | 1.237 | |
HClO4 | perchloric acid | 11 | A" | 408 | 322 | -86 | 1.267 | |
HClO4 | perchloric acid | 12 | A" | 191 | -12 | -203 | -16.015 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 436 | -113 | 1.259 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 472 | -117 | 1.248 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 312 | -93 | 1.297 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1116 | -675 | 1.604 | |
HF | Hydrogen fluoride | 1 | Σ | 3961 | 3431 | -530 | 1.154 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 309 | -69 | 1.225 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 104 | -120 | 2.162 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 199 | -88 | 1.444 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 199 | -88 | 1.444 |
HNO3 | Nitric acid | 4 | A' | 1325 | 1073 | -252 | 1.235 | |
HNO3 | Nitric acid | 7 | A' | 579 | 449 | -130 | 1.290 | |
HNO3 | Nitric acid | 8 | A" | 762 | 617 | -145 | 1.235 | |
SOCl2 | thionyl chloride | 2 | A' | 492 | 403 | -89 | 1.222 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 272 | -72 | 1.264 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 145 | -49 | 1.342 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 353 | -102 | 1.289 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 225 | -59 | 1.264 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 78 | -293 | 4.739 |
H2O | Water | 1 | A1 | 3657 | 3220 | -437 | 1.136 | |
CuCl | Copper monochloride | 1 | Σ | 414 | 329 | -85 | 1.258 | |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1324 | -549 | 1.415 | |
Cl2 | Chlorine diatomic | 1 | Σg | 554 | 446 | -108 | 1.242 | |
HNO2 | Nitrous acid | 2 | A' | 1700 | 1396 | -304 | 1.217 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 618 | -232 | 1.376 | |
F2O | Difluorine monoxide | 2 | A1 | 461 | 357 | -104 | 1.290 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 295 | -83 | 1.281 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 911 | -299 | 1.328 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | 158 | -34 | 1.213 | |
NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 484 | -163 | 1.336 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 353 | -139 | 1.394 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 436 | -96 | 1.220 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 181 | -47 | 1.261 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 285 | -68 | 1.240 | |
AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 94 | -29 | 1.311 | |
BeBr2 | Beryllium bromide | 3 | Πu | 207 | 355 | 148 | 0.583 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 261 | -82 | 1.312 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 186 | -56 | 1.301 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 275 | -75 | 1.273 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 456 | -95 | 1.208 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 316 | -74 | 1.235 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 200 | -66 | 1.331 | |
FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1429 | -415 | 1.291 | |
FNO3 | Fluorine nitrate | 1 | A' | 1759 | 1424 | -335 | 1.235 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 284 | -85 | 1.297 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 321 | -94 | 1.293 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 134 | 62 | 0.539 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 578 | -174 | 1.301 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 182 | -146 | 1.803 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 273 | -169 | 1.619 | |
HOCl | hypochlorous acid | 1 | A' | 3609 | 3179 | -431 | 1.135 | |
Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 519 | -167 | 1.321 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 306 | -102 | 1.335 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 175 | -43 | 1.246 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 224 | -58 | 1.256 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 470 | -116 | 1.246 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 288 | -100 | 1.347 | |
BrOCl | Bromine hypochlorite | 1 | A' | 676 | 549 | -126 | 1.230 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 345 | -121 | 1.352 | |
ClSSCl | Disulfur dichloride | 5 | B | 461 | 331 | -130 | 1.392 | |
NCl3 | nitrogen trichloride | 2 | A1 | 349 | 284 | -65 | 1.229 | |
NCl3 | nitrogen trichloride | 3 | E | 642 | 473 | -169 | 1.357 | |
NCl3 | nitrogen trichloride | 4 | E | 257 | 204 | -53 | 1.260 | |
O3 | Ozone | 2 | A1 | 705 | 526 | -179 | 1.340 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 580 | -210 | 1.362 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 302 | -116 | 1.383 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 716 | -230 | 1.321 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 364 | -84 | 1.231 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 867 | -243 | 1.280 | |
NO | Nitric oxide | 1 | Σ | 1876 | 1507 | -369 | 1.245 | |
NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1040 | -278 | 1.267 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1225 | -393 | 1.321 | |
NO2+ | Nitrogen dioxide cation | 1 | Σg | 1397 | 1130 | -267 | 1.237 | |
NO2+ | Nitrogen dioxide cation | 2 | Σu | 2362 | 1899 | -463 | 1.244 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 801 | -302 | 1.377 | |
NHF2 | difluoramine | 4 | A' | 500 | 377 | -123 | 1.327 | |
S8 | Octasulfur | 3 | B1 | 411 | 220 | -191 | 1.867 | |
S8 | Octasulfur | 7 | E2 | 475 | 386 | -89 | 1.231 | |
S8 | Octasulfur | 10 | E3 | 437 | 290 | -147 | 1.508 | |
N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 1011 | -250 | 1.247 | |
N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 542 | -115 | 1.213 | |
N2O4 | Dinitrogen tetroxide | 8 | B2u | 1757 | 1396 | -361 | 1.259 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 143 | -122 | 1.853 | |
N2O4 | Dinitrogen tetroxide | 10 | B3g | 1718 | 1386 | -332 | 1.240 | |
N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 341 | -84 | 1.245 | |
N2O3 | Dinitrogen trioxide | 1 | A' | 1832 | 1467 | -365 | 1.249 | |
N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1322 | -330 | 1.250 | |
N2O3 | Dinitrogen trioxide | 3 | A' | 1305 | 1076 | -229 | 1.213 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 142 | 79 | 0.443 |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 410 | -125 | 1.306 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 428 | -126 | 1.294 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 419 | -106 | 1.253 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 283 | -104 | 1.369 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 191 | 82 | 0.570 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 54 | -57 | 2.056 | |
C4 | Carbon tetramer | 4 | Πg | 323 | -100 | -423 | -3.215 | |
C4 | Carbon tetramer | 5 | Πu | 160 | 103 | -57 | 1.547 | |
NCl | nitrogen monochloride | 1 | Σ | 817 | 676 | -141 | 1.209 | |
ClOOCl | Dichlorine dioxide | 5 | B | 653 | 517 | -136 | 1.264 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 483 | -111 | 1.231 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 539 | 258 | 0.522 | |
BrNO | Nitrosyl bromide | 1 | A' | 1799 | 1416 | -383 | 1.270 | |
ClNO2 | Nitryl chloride | 5 | B2 | 1684 | 1392 | -292 | 1.210 | |
ClNO2 | Nitryl chloride | 6 | B2 | 408 | 329 | -79 | 1.239 | |
SeF4 | Selenium tetrafluoride | 7 | B1 | 250 | 202 | -48 | 1.237 | |
CuF | Copper monofluoride | 1 | Σ | 615 | 884 | 269 | 0.696 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 611 | -137 | 1.224 | |
FSSF | Difluorodisulfane | 6 | B | 320 | 264 | -56 | 1.211 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 155 | -61 | 1.397 | |
NH2- | amino anion | 1 | A1 | 3122 | 2472 | -650 | 1.263 | |
NH2- | amino anion | 3 | B2 | 3190 | 2498 | -692 | 1.277 | |
N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1118 | -405 | 1.362 | |
N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 340 | -83 | 1.244 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1600 | -583 | 1.364 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2214 | 613 | 0.723 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 307 | -97 | 1.316 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 488 | -104 | 1.213 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 213 | -60 | 1.282 | |
HSSSH | trisulfane | 8 | B | 480 | 374 | -106 | 1.283 | |
HSSSH | trisulfane | 5 | A' | 240 | 187 | -53 | 1.283 | |
HSSSH | trisulfane | 8 | A" | 480 | 376 | -104 | 1.276 | |
HOClO | Chlorous acid | 3 | A | 978 | 802 | -177 | 1.220 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 408 | -546 | 2.339 | |
HNO | Nitrosyl hydride | 3 | A' | 1501 | 1237 | -264 | 1.213 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 1939 | -1010 | 1.521 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2216 | -722 | 1.326 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 431 | 163 | 0.622 | |
ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1397 | -340 | 1.243 | |
ClONO2 | Chlorine nitrate | 2 | A' | 1293 | 1059 | -234 | 1.220 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 195 | -78 | 1.398 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 561 | -150 | 1.268 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1253 | -328 | 1.262 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 1140 | -347 | 1.305 | |
N2H2 | (E)-diazene | 3 | Ag | 1529 | 1262 | -267 | 1.211 | |
ClOO | chloroperoxy radical | 1 | A' | 1443 | 1156 | -287 | 1.248 | |
B4H10 | Tetraborane(10) | 10 | A1 | 827 | 682 | -145 | 1.213 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 548 | -237 | 1.432 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 234 | -325 | 2.390 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 395 | -267 | 1.675 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 368 | 132 | 0.641 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 288 | 156 | 0.458 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 612 | 372 | 0.392 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 783 | -253 | 1.323 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 438 | -162 | 1.369 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1080 | -329 | 1.304 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 365 | -94 | 1.258 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 269 | -223 | 1.827 | |
S2N2 | Disulfur dinitride | 2 | Ag | 632 | 513 | -119 | 1.233 | |
S2N2 | Disulfur dinitride | 3 | B1u | 656 | 504 | -152 | 1.301 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 561 | -229 | 1.409 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 372 | -101 | 1.273 | |
H2OH2O | water dimer | 3 | A' | 3601 | 3051 | -550 | 1.180 | |
H2OH2O | water dimer | 6 | A' | 311 | 557 | 246 | 0.559 | |
H2OH2O | water dimer | 7 | A' | 143 | 297 | 154 | 0.481 | |
H2OH2O | water dimer | 8 | A' | 103 | 194 | 91 | 0.531 | |
H2OH2O | water dimer | 10 | A" | 523 | 868 | 345 | 0.603 | |
H2OH2O | water dimer | 11 | A" | 108 | 225 | 117 | 0.481 | |
H2OH2O | water dimer | 12 | A" | 88 | -93 | -181 | -0.946 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 285 | 127 | 0.553 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 175 | -200 | 2.139 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 99 | 51 | 0.484 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 1004 | -218 | 1.217 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 357 | -125 | 1.350 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 213 | -106 | 1.500 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 157 | -67 | 1.429 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 382 | -117 | 1.307 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 278 | -134 | 1.482 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 358 | -182 | 1.507 | |
NH2NO | Nitrosamide | 6 | A | 1059 | 849 | -210 | 1.247 | |
C5H6 | Propellane | 9 | A2" | 615 | 466 | -149 | 1.320 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 329 | -121 | 1.367 | |
BrONO2 | Bromine nitrate | 1 | A' | 1714 | 1382 | -332 | 1.240 | |
BrONO2 | Bromine nitrate | 2 | A' | 1288 | 1054 | -234 | 1.222 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 560 | -168 | 1.299 | |
ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 658 | 213 | 0.677 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 649 | 334 | 0.485 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 402 | -87 | 1.216 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2970 | 762 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2135 | 514 | 0.759 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 316 | -174 | 1.552 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 452 | -340 | 1.752 | |
ONNO | NO dimer | 1 | A1 | 1868 | 1478 | -390 | 1.264 | |
ONNO | NO dimer | 2 | A1 | 239 | 440 | 201 | 0.544 | |
ONNO | NO dimer | 3 | A1 | 135 | 284 | 150 | 0.473 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 224 | 107 | 0.522 |
ONNO | NO dimer | 5 | B2 | 1789 | 1353 | -436 | 1.322 | |
ONNO | NO dimer | 6 | B2 | 429 | 638 | 209 | 0.672 | |
INO | Nitrosyl iodide | 1 | A' | 1785 | 1400 | -385 | 1.275 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 493 | 277 | 0.438 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 241 | -229 | 1.950 | |
SSCl2 | Thiothionyl chloride | 2 | A' | 403 | 324 | -79 | 1.246 | |
SSCl2 | Thiothionyl chloride | 5 | A" | 377 | 293 | -84 | 1.289 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 152 | 52 | 0.656 | |
HOSH | hydrogen thioperoxide | 1 | A | 3626 | 3193 | -433 | 1.136 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 444 | -108 | 1.244 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 219 | -58 | 1.266 | |
ClONO | chlorine nitrite | 1 | A' | 1715 | 1364 | -351 | 1.257 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 180 | -90 | 1.499 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1125 | -362 | 1.321 | |
BrONO | Bromine nitrite | 1 | A' | 1723 | 1392 | -332 | 1.238 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 1019 | -277 | 1.272 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 608 | -152 | 1.250 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 445 | -93 | 1.209 | |
ZnCH2 | Zinc methylene | 4 | B1 | 525 | 759 | 234 | 0.691 | |
ONONO | Nitrosyl nitrite | 1 | A1 | 1740 | 1420 | -320 | 1.225 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 107 | -33 | 1.304 | |
ONONO | Nitrosyl nitrite | 7 | B2 | 1697 | 1360 | -337 | 1.248 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 544 | 164 | 0.698 |