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
B3LYP/3-21G
Calculated values were scaled by 0.9649.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C3H4O2 | β–Propiolactone | 21 | A" | 113 | 164 | 51 | 0.690 | |
C4H10O | Ethoxy ethane | 12 | A1 | 240 | 177 | -63 | 1.355 | |
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 104 | -33 | 1.320 | |
C4H10O | Ethoxy ethane | 28 | B1 | 126 | 93 | -33 | 1.352 | |
CH3CONH2 | Acetamide | 20 | A | 259 | 401 | 142 | 0.645 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 372 | 172 | 0.537 |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 520 | -152 | 1.293 | |
CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 287 | -95 | 1.330 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 240 | -68 | 1.284 | |
CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 540 | -155 | 1.287 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 222 | -111 | 1.501 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 532 | -171 | 1.321 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 380 | -116 | 1.304 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 229 | -65 | 1.283 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 191 | -135 | 1.711 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 265 | -131 | 1.493 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 157 | -105 | 1.669 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 597 | -174 | 1.290 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 300 | -165 | 1.550 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | -503 | -587 | -0.167 |
CH3SH+ | Methanethiol cation | 8 | A' | 687 | 527 | -160 | 1.305 | |
CH2I2 | Diiodomethane | 3 | A1 | 704 | 452 | -252 | 1.559 | |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 113 | -172 | 2.526 | |
CH2I2 | Diiodomethane | 7 | B1 | 896 | 714 | -182 | 1.256 | |
CH2I2 | Diiodomethane | 9 | B2 | 738 | 547 | -191 | 1.350 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | 480 | 192 | 0.601 |
HNCO | Isocyanic acid | 4 | A' | 777 | 575 | -201 | 1.350 | |
CH3SCH3+ | dimethyl sulfide cation | 6 | A1 | 678 | 533 | -145 | 1.271 | |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 87 | -85 | 1.980 | |
CHFCl2 | fluorodichloromethane | 8 | A" | 807 | 645 | -162 | 1.251 | |
CCl2O | Phosgene | 2 | A1 | 567 | 452 | -115 | 1.254 | |
CCl2O | Phosgene | 5 | B2 | 849 | 667 | -182 | 1.272 | |
CHF2Cl | difluorochloromethane | 6 | A' | 413 | 328 | -85 | 1.261 | |
CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 358 | -88 | 1.247 | |
CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 372 | -104 | 1.278 | |
SiCl3CH3 | methyltrichlorosilane | 4 | A1 | 458 | 368 | -90 | 1.246 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 202 | -74 | 1.364 | |
CH3COOCH3 | methyl acetate | 26 | torsion | A" | 136 | 68 | -68 | 2.003 |
CH3COOCH3 | methyl acetate | 27 | torsion | A" | 110 | 60 | -50 | 1.841 |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 415 | -1027 | 3.476 | |
CH3CH2CH2CH3 | Butane | 7 | Ag | 1361 | 811 | -550 | 1.678 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2939 | 1478 | 0.497 | |
CH3CH2CH2CH3 | Butane | 35 | Bu | 964 | 3001 | 2037 | 0.321 | |
CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | A | 125 | 99 | -26 | 1.260 | |
C3H6O | 2-Propen-1-ol | 22 | A | 377 | 301 | -76 | 1.252 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 101 | -87 | 1.866 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 75 | 48 | 0.361 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 162 | 103 | 0.365 | |
C2H2O2 | Ethanedial | 7 | torsion | Au | 127 | 198 | 71 | 0.641 |
CH3OCHO | methyl formate | 18 | torsion | A" | 130 | 58 | -72 | 2.232 |
C3F6 | hexafluoropropene | 21 | A" | 60 | 25 | -35 | 2.432 | |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 219 | -69 | 1.316 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 115 | -139 | 2.200 |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 159 | -40 | 1.253 |
CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 737 | -188 | 1.255 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 701 | -182 | 1.260 | |
N2H4 | Hydrazine | 6 | A | 780 | 621 | -159 | 1.256 | |
CBrCl2F | bromodichlorofluoromethane | 7 | A" | 838 | 668 | -170 | 1.255 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | 17 | -31 | 2.854 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 49 | -191 | 4.940 |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 984 | -407 | 1.414 | |
C2N2 | Cyanogen | 4 | Πg | 503 | 762 | 259 | 0.660 | |
Cl2CS | Thiophosgene | 5 | B2 | 816 | 655 | -161 | 1.247 | |
C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 316 | 113 | 0.643 | |
C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3353 | 753 | 0.775 | |
C2H3NO3 | Oxamic acid | 15 | A' | 328 | 257 | -71 | 1.276 | |
C2H3NO3 | Oxamic acid | 21 | A" | 162 | 114 | -48 | 1.418 | |
C3H6O | Oxetane | 23 | B2 | 1228 | 937 | -291 | 1.311 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 148 | 87 | 0.413 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 526 | 302 | 0.426 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 714 | -2365 | 4.315 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 302 | 165 | 0.454 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 81 | -21 | 1.255 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 81 | -21 | 1.255 |
CH2FCl | fluorochloromethane | 5 | A' | 760 | 602 | -158 | 1.263 | |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 178 | -81 | 1.453 | |
C2H4F2 | 1,2-difluoroethane | 18 | Bu | 295 | 224 | -71 | 1.318 | |
CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 175 | -52 | 1.296 | |
CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 406 | -103 | 1.255 | |
CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 185 | -55 | 1.300 | |
CH3SSCH3 | Disulfide, dimethyl | 12 | A | 134 | 108 | -26 | 1.244 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 70 | -47 | 1.678 |
CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 214 | -60 | 1.281 | |
C6H6 | Benzvalene | 10 | A1 | 996 | 777 | -219 | 1.282 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -121 | -571 | -3.727 | |
CH2ClCCCl | 1,3-dichloropropyne | 14 | A" | 337 | 550 | 213 | 0.613 | |
C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 912 | 408 | 0.553 | |
C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 689 | 217 | 0.685 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 541 | -181 | 1.335 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | -82 | -278 | -2.370 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 410 | 153 | 0.626 | |
NaOH | sodium hydroxide | 3 | torsion | Π | 300 | 226 | -74 | 1.327 |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 268 | -82 | 1.306 | |
CHFClI | fluorochloroiodomethane | 5 | A | 764 | 613 | -151 | 1.247 | |
C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 221 | 77 | 0.652 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 347 | -109 | 1.315 | |
CCl2 | dichloromethylene | 2 | A1 | 335 | 267 | -68 | 1.254 | |
CCl2 | dichloromethylene | 3 | B2 | 758 | 565 | -193 | 1.341 | |
CFCl | chlorofluoromethylene | 2 | A' | 753 | 604 | -149 | 1.246 | |
CFCl | chlorofluoromethylene | 3 | A' | 447 | 335 | -112 | 1.334 | |
CFCl2 | dichlorofluoromethyl radical | 2 | A' | 747 | 511 | -236 | 1.463 | |
CFCl2 | dichlorofluoromethyl radical | 5 | A" | 919 | 705 | -214 | 1.303 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 495 | -155 | 1.314 | |
HCCl | Chloromethylene | 3 | A' | 812 | 618 | -194 | 1.314 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 129 | -41 | 1.314 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 476 | -131 | 1.275 |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 423 | -193 | 1.457 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 355 | -170 | 1.477 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 227 | -120 | 1.528 | |
COHCl | Formyl chloride | 5 | A' | 457 | 367 | -90 | 1.246 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 417 | 183 | 0.561 |
ClCO | carbonyl monochloride | 2 | A' | 570 | 345 | -225 | 1.652 | |
ClCO | carbonyl monochloride | 3 | A' | 335 | 120 | -215 | 2.798 | |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 866 | -270 | 1.312 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 148 | -116 | 1.787 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 98 | -260 | 3.644 |
C6H8 | (Z)-hexa-1,3,5-triene | 35 | B2 | 479 | 686 | 207 | 0.699 | |
C6H8 | (Z)-hexa-1,3,5-triene | 36 | B2 | 243 | 351 | 108 | 0.691 | |
HCCN | cyanomethylene | 4 | Π | 383 | 595 | 212 | 0.644 | |
HCCN | cyanomethylene | 5 | Π | 129 | 376 | 247 | 0.343 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 1000 | -269 | 1.269 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 386 | -158 | 1.408 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 253 | -132 | 1.520 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 263 | -125 | 1.475 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 351 | -188 | 1.537 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1151 | -351 | 1.305 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 377 | -176 | 1.466 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 598 | -180 | 1.300 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 528 | -161 | 1.304 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 385 | -148 | 1.385 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 324 | -169 | 1.520 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 234 | -84 | 1.360 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 283 | -146 | 1.515 | |
CCl3 | Trichloromethyl radical | 3 | E | 898 | 722 | -176 | 1.244 | |
CHCl2 | dichloromethyl radical | 6 | A" | 902 | 717 | -185 | 1.258 | |
NF2 | Difluoroamino radical | 2 | A1 | 573 | 454 | -119 | 1.262 | |
CCl | carbon monochloride | 1 | Σ | 866 | 639 | -227 | 1.355 | |
CCl+ | carbon monochloride cation | 1 | Σ | 1165 | 900 | -265 | 1.295 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -219 | -621 | -1.834 | |
TeO2 | Tellurium Dioxide | 1 | A1 | 823 | 265 | -558 | 3.111 | |
SO2 | Sulfur dioxide | 1 | A1 | 1151 | 917 | -234 | 1.255 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 413 | -105 | 1.255 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1064 | -297 | 1.279 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 810 | -255 | 1.314 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 300 | -198 | 1.658 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 1069 | -322 | 1.301 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 387 | -143 | 1.369 | |
C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 583 | 250 | 0.572 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 817 | -363 | 1.444 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 677 | -361 | 1.534 | |
HClO4 | perchloric acid | 5 | A' | 711 | 500 | -211 | 1.423 | |
HClO4 | perchloric acid | 6 | A' | 569 | 330 | -239 | 1.726 | |
HClO4 | perchloric acid | 7 | A' | 548 | 307 | -241 | 1.785 | |
HClO4 | perchloric acid | 8 | A' | 405 | 207 | -198 | 1.960 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 821 | -421 | 1.513 | |
HClO4 | perchloric acid | 10 | A" | 576 | 336 | -240 | 1.714 | |
HClO4 | perchloric acid | 11 | A" | 408 | 233 | -175 | 1.753 | |
HClO4 | perchloric acid | 12 | A" | 191 | -209 | -400 | -0.913 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 700 | -361 | 1.516 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 527 | -188 | 1.356 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 314 | -235 | 1.747 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 843 | -472 | 1.559 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 337 | -252 | 1.747 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 220 | -185 | 1.843 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 116 | -157 | 2.349 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 740 | -1051 | 2.420 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 456 | -119 | 1.261 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 422 | -111 | 1.262 | |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 392 | -128 | 1.327 | |
NH3 | Ammonia | 2 | torsion | A1 | 950 | 738 | -212 | 1.287 |
H2SO4 | Sulfuric acid | 4 | A | 831 | 652 | -179 | 1.275 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 399 | -149 | 1.372 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 248 | -130 | 1.524 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 151 | -73 | 1.482 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 369 | -189 | 1.510 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 355 | -151 | 1.426 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 193 | -94 | 1.487 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 193 | -94 | 1.487 |
SOCl2 | thionyl chloride | 2 | A' | 492 | 364 | -128 | 1.352 | |
SOCl2 | thionyl chloride | 3 | A' | 344 | 235 | -109 | 1.465 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 108 | -86 | 1.800 | |
SOCl2 | thionyl chloride | 5 | A" | 455 | 360 | -95 | 1.265 | |
SOCl2 | thionyl chloride | 6 | A" | 284 | 201 | -83 | 1.414 | |
PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 403 | -101 | 1.249 | |
PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 179 | -73 | 1.407 | |
PCl3 | Phosphorus trichloride | 4 | E | 198 | 135 | -63 | 1.469 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 76 | -295 | 4.880 |
O2+ | diatomic oxygen cation | 1 | Σg | 1873 | 1412 | -461 | 1.327 | |
HN3+ | Hydrazoic acid cation | 4 | A' | 850 | 559 | -291 | 1.521 | |
MgF2 | Magnesium fluoride | 3 | Πu | 165 | 103 | -62 | 1.596 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 1071 | -264 | 1.247 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 389 | -141 | 1.363 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 246 | -132 | 1.538 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 295 | -97 | 1.328 | |
FOOF | Perfluoroperoxide | 1 | A | 1210 | 938 | -272 | 1.290 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 162 | -40 | 1.245 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 911 | 297 | 0.674 | |
NF3 | Nitrogen trifluoride | 4 | E | 492 | 384 | -108 | 1.282 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 397 | -135 | 1.339 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 124 | -104 | 1.834 | |
SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 275 | -78 | 1.286 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 341 | -96 | 1.281 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 309 | -96 | 1.311 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 186 | -78 | 1.420 | |
BeF2 | Beryllium fluoride | 3 | Πu | 343 | 260 | -82 | 1.317 | |
BrF3 | Bromine trifluoride | 3 | A1 | 242 | 168 | -74 | 1.441 | |
BrF3 | Bromine trifluoride | 6 | B2 | 350 | 267 | -83 | 1.313 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1195 | -291 | 1.244 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 390 | -172 | 1.441 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 363 | -188 | 1.518 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 352 | -166 | 1.470 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 293 | -116 | 1.396 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 251 | -139 | 1.553 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 188 | -78 | 1.417 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 279 | -90 | 1.322 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 234 | -78 | 1.333 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 299 | -116 | 1.386 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 171 | -66 | 1.384 | |
CaBr2 | Calcium dibromide | 3 | Πu | 72 | 41 | -31 | 1.763 | |
PBr3 | Phosphorus tribromide | 2 | A1 | 162 | 119 | -43 | 1.356 | |
PBr3 | Phosphorus tribromide | 4 | E | 116 | 86 | -30 | 1.341 | |
SiBr4 | Silicon tetrabromide | 1 | A1 | 249 | 199 | -50 | 1.250 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 593 | -159 | 1.268 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 201 | -127 | 1.633 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 238 | -90 | 1.379 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 278 | -164 | 1.590 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 912 | -293 | 1.322 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 420 | -157 | 1.374 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 257 | -151 | 1.587 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 113 | -105 | 1.937 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 153 | -129 | 1.841 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 395 | -191 | 1.484 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 228 | -160 | 1.702 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1082 | -352 | 1.325 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 209 | -153 | 1.732 | |
ClSSCl | Disulfur dichloride | 1 | A | 546 | 401 | -145 | 1.363 | |
ClSSCl | Disulfur dichloride | 2 | A | 466 | 374 | -92 | 1.247 | |
ClSSCl | Disulfur dichloride | 3 | A | 202 | 142 | -60 | 1.424 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 66 | -29 | 1.449 |
ClSSCl | Disulfur dichloride | 6 | B | 244 | 168 | -76 | 1.452 | |
SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 203 | -51 | 1.251 | |
Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 341 | -140 | 1.409 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 182 | -84 | 1.466 | |
Cl3PO | Phosphoryl chloride | 4 | E | 590 | 427 | -163 | 1.383 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 243 | -90 | 1.371 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 130 | -57 | 1.437 | |
SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 341 | -83 | 1.245 | |
O3 | Ozone | 2 | A1 | 705 | 552 | -153 | 1.277 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 513 | -277 | 1.540 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 251 | -167 | 1.665 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 589 | -234 | 1.396 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 658 | -288 | 1.438 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 299 | -149 | 1.499 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 707 | -403 | 1.569 | |
GeCl2 | Germanium dichloride | 2 | A1 | 160 | 126 | -34 | 1.265 | |
NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1282 | -336 | 1.262 | |
BCl3+ | Boron Trichloride cation | 3 | E' | 1104 | 698 | -405 | 1.580 | |
NHF2 | difluoramine | 4 | A' | 500 | 402 | -98 | 1.244 | |
S8 | Octasulfur | 1 | A1 | 475 | 381 | -94 | 1.248 | |
S8 | Octasulfur | 2 | A1 | 218 | 155 | -63 | 1.407 | |
S8 | Octasulfur | 3 | B1 | 411 | 300 | -111 | 1.369 | |
S8 | Octasulfur | 4 | B2 | 243 | 172 | -71 | 1.415 | |
S8 | Octasulfur | 5 | E1 | 471 | 377 | -94 | 1.248 | |
S8 | Octasulfur | 6 | E1 | 191 | 139 | -52 | 1.379 | |
S8 | Octasulfur | 7 | E2 | 475 | 381 | -94 | 1.246 | |
S8 | Octasulfur | 8 | E2 | 152 | 108 | -44 | 1.402 | |
S8 | Octasulfur | 10 | E3 | 437 | 339 | -98 | 1.288 | |
S8 | Octasulfur | 11 | E3 | 248 | 177 | -71 | 1.403 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 183 | -82 | 1.445 | |
SCl2 | Sulfur dichloride | 1 | A1 | 525 | 416 | -109 | 1.261 | |
SCl2 | Sulfur dichloride | 2 | A1 | 208 | 140 | -68 | 1.485 | |
SCl2 | Sulfur dichloride | 3 | B2 | 535 | 411 | -124 | 1.302 | |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 336 | -218 | 1.650 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 337 | -188 | 1.558 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 211 | -176 | 1.836 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 196 | 87 | 0.557 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 71 | -40 | 1.565 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -180 | -376 | -1.090 | |
C3 | carbon trimer | 3 | Πu | 63 | 158 | 95 | 0.401 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 940 | -387 | 1.412 | |
P4 | Phosphorus tetramer | 2 | E | 361 | 286 | -75 | 1.261 | |
P4 | Phosphorus tetramer | 3 | T2 | 467 | 364 | -103 | 1.283 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 432 | -162 | 1.374 | |
S3 | Sulfur trimer | 2 | A1 | 281 | 439 | 158 | 0.640 | |
P2H4 | Diphosphine | 7 | A | 169 | 117 | -52 | 1.446 | |
PI3 | Phosphorus triiodide | 2 | A1 | 111 | 88 | -23 | 1.264 | |
PI3 | Phosphorus triiodide | 4 | E | 79 | 61 | -18 | 1.304 | |
H2S2 | Disulfane | 3 | A | 515 | 408 | -106 | 1.260 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 311 | -106 | 1.342 |
SeF4 | Selenium tetrafluoride | 4 | A1 | 156 | 116 | -40 | 1.347 | |
SiI4 | silicon tetraiodide | 1 | A1 | 168 | 134 | -34 | 1.257 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 364 | -118 | 1.325 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 266 | -70 | 1.263 | |
CuF | Copper monofluoride | 1 | Σ | 615 | 879 | 264 | 0.700 | |
ND3 | Ammonia-d3 | 2 | A1 | 748 | 563 | -185 | 1.329 | |
SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 417 | -104 | 1.250 | |
SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 149 | -51 | 1.343 | |
FSSF | Difluorodisulfane | 2 | A | 615 | 370 | -245 | 1.663 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 173 | -128 | 1.735 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 134 | -49 | 1.370 |
FSSF | Difluorodisulfane | 6 | B | 320 | 203 | -117 | 1.578 | |
XeF2 | Xenon difluoride | 1 | Σg | 517 | 378 | -139 | 1.367 | |
XeF2 | Xenon difluoride | 2 | Σu | 560 | 450 | -110 | 1.244 | |
XeF2 | Xenon difluoride | 3 | Πu | 213 | 168 | -45 | 1.269 | |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 428 | -127 | 1.296 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 220 | -71 | 1.322 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 410 | -114 | 1.279 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 130 | -86 | 1.664 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | 127 | -34 | 1.270 | |
NH2- | amino anion | 1 | A1 | 3122 | 2536 | -586 | 1.231 | |
NH2- | amino anion | 3 | B2 | 3190 | 2564 | -627 | 1.244 | |
SiH2D2 | silane-d2 | 6 | B1 | 2183 | 1538 | -645 | 1.419 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2129 | 528 | 0.752 | |
SiH2D2 | silane-d2 | 9 | B2 | 862 | 685 | -177 | 1.258 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 436 | -166 | 1.382 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 274 | -130 | 1.476 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 331 | -173 | 1.523 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 389 | -203 | 1.521 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 278 | -163 | 1.584 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 151 | -122 | 1.812 | |
SF2 | sulfur difluoride | 2 | A1 | 355 | 278 | -77 | 1.275 | |
HSSSH | trisulfane | 8 | B | 480 | 380 | -100 | 1.262 | |
HSSSH | trisulfane | 5 | A' | 240 | 147 | -93 | 1.634 | |
HSSSH | trisulfane | 8 | A" | 480 | 381 | -99 | 1.259 | |
HOClO | Chlorous acid | 3 | A | 978 | 725 | -253 | 1.349 | |
HSiCl | Chlorosilylene | 3 | A' | 523 | 415 | -108 | 1.260 | |
SiCl | Clorosilylidyne | 1 | Σ | 531 | 422 | -109 | 1.258 | |
H3O+ | hydronium cation | 2 | A1 | 954 | 462 | -493 | 2.067 | |
SeCl2 | Selenium Dichloride | 2 | A1 | 153 | 113 | -40 | 1.348 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2141 | -808 | 1.378 | |
C2H4O4 | Formic acid dimer | 18 | Bu | 2939 | 2398 | -540 | 1.225 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 408 | 140 | 0.657 | |
HS2 | Thiosulfeno radical | 3 | A' | 596 | 439 | -157 | 1.358 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 214 | -60 | 1.280 | |
SiBr+ | Silicon monobromide cation | 1 | Σ | 532 | 414 | -118 | 1.286 | |
NH4 | Ammonium radical | 2 | E | 1581 | 1265 | -316 | 1.250 | |
SCl | sulfur monochloride | 1 | Σ | 577 | 444 | -133 | 1.299 | |
FOO | Dioxygen monofluoride radical | 1 | A' | 1487 | 1086 | -401 | 1.369 | |
PCl | phosphorus chloride | 1 | Σ | 547 | 419 | -128 | 1.304 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 323 | -90 | 1.279 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 124 | -77 | 1.625 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 552 | -233 | 1.423 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 235 | -324 | 2.381 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 399 | -263 | 1.659 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 371 | 135 | 0.637 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 1090 | -282 | 1.258 | |
BH3PH3 | borane phosphine | 5 | A1 | 572 | 390 | -182 | 1.467 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 252 | 120 | 0.524 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 613 | 373 | 0.392 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 784 | -252 | 1.321 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 445 | -155 | 1.350 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1079 | -330 | 1.306 | |
BBr | Boron monobromide | 1 | Σ | 677 | 543 | -134 | 1.248 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 338 | -121 | 1.358 | |
BCl | boron monochloride | 1 | Σ | 829 | 661 | -168 | 1.255 | |
SSO | Disulfur monoxide | 2 | A' | 679 | 463 | -216 | 1.466 | |
SSO | Disulfur monoxide | 3 | A' | 380 | 269 | -111 | 1.412 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 231 | -261 | 2.126 | |
H3AlO3 | Aluminum hydroxide | 8 | E' | 655 | 516 | -139 | 1.270 | |
SeBr2 | Selenium dibromide | 2 | A1 | 105 | 79 | -26 | 1.328 | |
S2 | Sulfur diatomic | 1 | Σg | 720 | 538 | -182 | 1.339 | |
S2N2 | Disulfur dinitride | 1 | Ag | 913 | 734 | -179 | 1.244 | |
S2N2 | Disulfur dinitride | 4 | B2u | 790 | 521 | -269 | 1.516 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 289 | -185 | 1.638 | |
H2OH2O | water dimer | 6 | A' | 311 | 536 | 225 | 0.580 | |
H2OH2O | water dimer | 7 | A' | 143 | 286 | 143 | 0.499 | |
H2OH2O | water dimer | 8 | A' | 103 | 203 | 100 | 0.507 | |
H2OH2O | water dimer | 10 | A" | 523 | 858 | 335 | 0.610 | |
H2OH2O | water dimer | 11 | A" | 108 | 224 | 116 | 0.481 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 205 | -171 | 1.835 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 38 | -9 | 1.245 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 822 | -400 | 1.487 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 540 | -154 | 1.285 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 309 | -173 | 1.558 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 186 | -133 | 1.716 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 131 | -93 | 1.713 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 307 | -192 | 1.623 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 242 | -170 | 1.700 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 332 | -208 | 1.625 | |
C5H6 | Propellane | 9 | A2" | 615 | 472 | -143 | 1.304 | |
ClS2 | Sulfur chloride | 1 | A' | 662 | 475 | -187 | 1.395 | |
ClS2 | Sulfur chloride | 2 | A' | 450 | 354 | -96 | 1.271 | |
ClS2 | Sulfur chloride | 3 | A' | 196 | 150 | -46 | 1.310 | |
ZnCH3 | Zinc monomethyl | 6 | E | 315 | 636 | 321 | 0.495 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2972 | 764 | 0.743 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2191 | 570 | 0.740 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 322 | -168 | 1.523 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 432 | -361 | 1.836 | |
ONNO | NO dimer | 2 | A1 | 239 | 468 | 228 | 0.512 | |
ONNO | NO dimer | 3 | A1 | 135 | 302 | 168 | 0.445 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 225 | 108 | 0.520 |
ONNO | NO dimer | 5 | B2 | 1789 | 1398 | -391 | 1.280 | |
ONNO | NO dimer | 6 | B2 | 429 | 682 | 252 | 0.630 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 497 | 281 | 0.435 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 241 | -229 | 1.954 | |
SSCl2 | Thiothionyl chloride | 1 | A' | 699 | 512 | -187 | 1.366 | |
AlNC | Aluminum isocyanide | 3 | Π | 100 | 176 | 76 | 0.567 | |
SFCl | Sulfur chloride fluoride | 2 | A' | 552 | 410 | -142 | 1.346 | |
SFCl | Sulfur chloride fluoride | 3 | A' | 277 | 185 | -92 | 1.497 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 199 | -71 | 1.354 | |
BrOO | Bromine dioxide | 1 | A' | 1487 | 1099 | -388 | 1.353 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 832 | -464 | 1.558 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 698 | -399 | 1.571 | |
HSO3 | Hydroxysulfonyl radical | 6 | A | 538 | 368 | -170 | 1.462 | |
ONONO | Nitrosyl nitrite | 6 | B1 | 140 | 112 | -28 | 1.254 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 587 | 207 | 0.647 | |
NSO | sulfinyl amidogen | 1 | A' | 1202 | 849 | -353 | 1.416 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 545 | -465 | 1.853 |