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
LSDA/STO-3G
Calculated values were scaled by 0.8955.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 511 | -192 | 1.375 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 269 | -227 | 1.847 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 192 | -102 | 1.533 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 178 | -148 | 1.829 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 246 | -150 | 1.609 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 79 | -183 | 3.298 | |
C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 499 | -272 | 1.544 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 253 | -212 | 1.838 | |
CH3CH2CH2CH3 | Butane | 5 | Ag | 1442 | 389 | -1053 | 3.707 | |
CH3CH2CH2CH3 | Butane | 8 | Ag | 1151 | 823 | -328 | 1.398 | |
CH3CH2CH2CH3 | Butane | 30 | Bu | 1461 | 2980 | 1519 | 0.490 | |
CH3CH2CH2CH3 | Butane | 36 | Bu | 271 | 3105 | 2834 | 0.087 | |
C3F6 | hexafluoropropene | 13 | A' | 289 | 185 | -104 | 1.566 | |
C3F6 | hexafluoropropene | 14 | A' | 171 | 127 | -44 | 1.344 | |
C3F6 | hexafluoropropene | 19 | A" | 255 | 187 | -68 | 1.363 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | 23 | -37 | 2.579 | |
KCN | Potassium cyanide | 3 | A' | 139 | 244 | 105 | 0.570 | |
CH3CHFCH3 | 2-Fluoropropane | 15 | A' | 262 | 191 | -71 | 1.371 | |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 157 | -86 | 1.544 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 6 | torsion | A2 | 225 | 120 | -105 | 1.874 |
C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 454 | -160 | 1.351 | |
C4H6O2 | 2,3-Butanedione | 16 | torsion | Au | 48 | -76 | -124 | -0.633 |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | -71 | -311 | -3.397 |
C4H6O2 | 2,3-Butanedione | 30 | Bu | 250 | 165 | -85 | 1.516 | |
CH2FCH2CH3 | 1-Fluoropropane | 13 | A' | 1391 | 1002 | -389 | 1.388 | |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 119 | 58 | 0.513 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | -371 | -595 | -0.605 |
CH3OC2H5 | Ethane, methoxy- | 29 | A" | 248 | 171 | -77 | 1.447 | |
CH3COF | Acetyl fluoride | 15 | torsion | A" | 123 | 62 | -61 | 1.986 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 636 | -2443 | 4.843 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 261 | 124 | 0.526 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 69 | -33 | 1.473 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 69 | -33 | 1.473 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 163 | -96 | 1.593 | |
CH3NO3 | Methyl nitrate | 16 | A" | 758 | 503 | -255 | 1.507 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 81 | -36 | 1.442 |
C6H6 | Benzvalene | 10 | A1 | 996 | 737 | -259 | 1.352 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 82 | -56 | 1.690 |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | A | 128 | 83 | -45 | 1.546 | |
C5H8O | Methyl cyclopropyl ketone | 21 | A' | 246 | 172 | -74 | 1.431 | |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 21 | -40 | 2.959 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -233 | -683 | -1.929 | |
GaAs | Gallium arsenide | 1 | Σ | 209 | 417 | 208 | 0.501 | |
GeO2 | Germanium dioxide | 2 | Σu | 1062 | 758 | -303 | 1.400 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 115 | -81 | 1.704 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 663 | 407 | 0.387 | |
SiF2+ | Silicon difluoride cation | 2 | A1 | 350 | 238 | -112 | 1.470 | |
GeH3CH3 | methyl germane | 6 | A2 | 157 | 113 | -44 | 1.386 | |
CF3OH | trifluoromethanol | 8 | A' | 440 | 320 | -120 | 1.377 | |
C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 322 | -134 | 1.416 | |
Si2H6 | disilane | 4 | torsion | A1u | 131 | 87 | -44 | 1.503 |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 388 | -262 | 1.674 | |
C2H5 | Ethyl radical | 9 | A' | 528 | 355 | -173 | 1.486 | |
CH3OO | methylperoxy radical | 12 | torsion | A" | 170 | 84 | -86 | 2.016 |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | 180 | -427 | 3.375 |
CF3+ | Trifluoromethyl cation | 2 | A2" | 809 | 551 | -258 | 1.468 | |
CHFCHClz | (Z)-1-Chloro-2-fluoroethene | 9 | A' | 205 | 151 | -54 | 1.362 | |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 27 | -147 | 6.333 | |
SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 567 | -207 | 1.365 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 341 | -275 | 1.806 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 283 | -242 | 1.855 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 198 | -149 | 1.750 | |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 496 | 262 | 0.472 |
C6H8 | (Z)-hexa-1,3,5-triene | 11 | A1 | 1136 | 843 | -293 | 1.347 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 160 | -104 | 1.655 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 96 | -262 | 3.730 |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 874 | -395 | 1.452 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 602 | -246 | 1.408 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 252 | -292 | 2.161 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 173 | -212 | 2.219 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 183 | -205 | 2.123 | |
SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 656 | -229 | 1.349 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 249 | -290 | 2.163 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1013 | -489 | 1.483 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 272 | -281 | 2.030 | |
CH3SO2NH2 | methanesulfonamide | 10 | A' | 778 | 538 | -240 | 1.447 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 506 | -183 | 1.360 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 263 | -270 | 2.025 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 236 | -257 | 2.086 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 173 | -145 | 1.835 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 237 | -192 | 1.812 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -326 | -728 | -1.234 | |
SeO2 | Selenium dioxide | 2 | A1 | 373 | 278 | -95 | 1.341 | |
SO2 | Sulfur dioxide | 2 | A1 | 518 | 356 | -162 | 1.453 | |
SO2 | Sulfur dioxide | 3 | B2 | 1362 | 927 | -435 | 1.469 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 722 | -343 | 1.475 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 172 | -326 | 2.890 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 926 | -465 | 1.502 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 257 | -273 | 2.065 | |
HClO4 | perchloric acid | 2 | A' | 1307 | 838 | -469 | 1.560 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 701 | -479 | 1.682 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 594 | -444 | 1.748 | |
HClO4 | perchloric acid | 5 | A' | 711 | 411 | -300 | 1.729 | |
HClO4 | perchloric acid | 6 | A' | 569 | 194 | -375 | 2.926 | |
HClO4 | perchloric acid | 7 | A' | 548 | 179 | -369 | 3.065 | |
HClO4 | perchloric acid | 8 | A' | 405 | 134 | -271 | 3.024 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 697 | -545 | 1.783 | |
HClO4 | perchloric acid | 10 | A" | 576 | 185 | -391 | 3.110 | |
HClO4 | perchloric acid | 11 | A" | 408 | 141 | -267 | 2.886 | |
HClO4 | perchloric acid | 12 | A" | 191 | -87 | -278 | -2.198 | |
ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 599 | -462 | 1.770 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 448 | -267 | 1.594 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 178 | -371 | 3.087 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 711 | -604 | 1.849 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 192 | -397 | 3.074 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 124 | -281 | 3.273 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 127 | -146 | 2.146 | |
BF3+ | boron trifluoride cation | 5 | B2 | 1791 | 1026 | -765 | 1.745 | |
NaH | sodium hydride | 1 | Σ | 1133 | 1805 | 672 | 0.628 | |
PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 368 | -207 | 1.564 | |
PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 333 | -200 | 1.600 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 58 | -116 | 3.011 |
PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 322 | -198 | 1.614 | |
NH3+ | ammonia cation | 2 | A2" | 903 | 654 | -250 | 1.382 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 567 | -265 | 1.467 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 310 | -238 | 1.768 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 231 | -191 | 1.828 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 144 | -234 | 2.625 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 130 | -94 | 1.719 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 627 | -255 | 1.406 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 306 | -252 | 1.825 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 254 | -252 | 1.995 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 204 | -84 | 1.412 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 204 | -84 | 1.412 |
NaF | sodium fluoride | 1 | Σ | 529 | 783 | 255 | 0.675 | |
MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2086 | 514 | 0.754 | |
HNO3 | Nitric acid | 6 | A' | 647 | 470 | -177 | 1.376 | |
HNO3 | Nitric acid | 7 | A' | 579 | 344 | -235 | 1.681 | |
HNO3 | Nitric acid | 8 | A" | 762 | 524 | -238 | 1.455 | |
SOCl2 | thionyl chloride | 4 | A' | 194 | 115 | -79 | 1.690 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 178 | -193 | 2.079 |
HN3 | hydrogen azide | 5 | A' | 534 | 395 | -140 | 1.354 | |
HN3 | hydrogen azide | 6 | A" | 607 | 438 | -169 | 1.387 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 987 | -348 | 1.352 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 337 | -193 | 1.573 | |
F2SO | Thionyl Fluoride | 4 | A' | 378 | 219 | -158 | 1.722 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 259 | -134 | 1.516 | |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1062 | 448 | 0.578 | |
GaF3 | Gallium trifluoride | 2 | A2" | 202 | 119 | -83 | 1.694 | |
GaF3 | Gallium trifluoride | 3 | E' | 745 | 359 | -386 | 2.072 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | -267 | -459 | -0.718 | |
PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 361 | -126 | 1.350 | |
GeF4 | Germanium tetrafluoride | 2 | E | 203 | 116 | -86 | 1.742 | |
GeF4 | Germanium tetrafluoride | 3 | T2 | 807 | 527 | -279 | 1.530 | |
GeF4 | Germanium tetrafluoride | 4 | T2 | 274 | 137 | -136 | 1.994 | |
SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 340 | -192 | 1.567 | |
SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 38 | -190 | 6.038 | |
SF4 | Sulfur tetrafluoride | 9 | B2 | 475 | 318 | -157 | 1.492 | |
SiF4 | Silicon tetrafluoride | 2 | E | 268 | 186 | -82 | 1.443 | |
SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 271 | -118 | 1.438 | |
SeF6 | Selenium hexafluoride | 1 | A1g | 707 | 524 | -183 | 1.349 | |
SeF6 | Selenium hexafluoride | 4 | T1u | 437 | 263 | -174 | 1.664 | |
SeF6 | Selenium hexafluoride | 5 | T2g | 405 | 238 | -167 | 1.700 | |
SeF6 | Selenium hexafluoride | 6 | T2u | 264 | 166 | -98 | 1.586 | |
AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 193 | -104 | 1.540 | |
AlF3 | Aluminum trifluoride | 4 | E' | 263 | 196 | -67 | 1.344 | |
AsF5 | Arsenic pentafluoride | 4 | A2" | 400 | 292 | -108 | 1.369 | |
AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 252 | -120 | 1.475 | |
AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 24 | -99 | 5.218 | |
AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 275 | -111 | 1.406 | |
BrF3 | Bromine trifluoride | 4 | B1 | 242 | 169 | -73 | 1.430 | |
HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1106 | -380 | 1.344 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 644 | -252 | 1.390 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 580 | -243 | 1.419 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 299 | -263 | 1.880 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 258 | -293 | 2.134 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 251 | -267 | 2.060 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 240 | -169 | 1.703 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 159 | -231 | 2.457 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 153 | -113 | 1.744 | |
FNO3 | Fluorine nitrate | 7 | A' | 303 | 201 | -102 | 1.506 | |
FNO3 | Fluorine nitrate | 8 | A" | 709 | 451 | -258 | 1.570 | |
BrF5 | bromine pentafluoride | 1 | A1 | 683 | 508 | -175 | 1.345 | |
BrF5 | bromine pentafluoride | 3 | A1 | 369 | 255 | -114 | 1.447 | |
BrF5 | bromine pentafluoride | 4 | B1 | 312 | 190 | -122 | 1.646 | |
BrF5 | bromine pentafluoride | 8 | E | 415 | 255 | -160 | 1.629 | |
BrF5 | bromine pentafluoride | 9 | E | 237 | 147 | -90 | 1.616 | |
ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 559 | -193 | 1.344 | |
ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 199 | -129 | 1.648 | |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 206 | -122 | 1.596 | |
ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 260 | -182 | 1.699 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 873 | -332 | 1.380 | |
SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 390 | -187 | 1.480 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 237 | -171 | 1.722 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 99 | -119 | 2.204 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 156 | -126 | 1.808 | |
SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 410 | -176 | 1.430 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 215 | -173 | 1.801 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 985 | -449 | 1.456 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 206 | -156 | 1.755 | |
NH2OH | hydroxylamine | 9 | torsion | A" | 386 | 193 | -193 | 2.001 |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 922 | 306 | 0.668 | |
N2O | Nitrous oxide | 3 | Π | 589 | 402 | -187 | 1.465 | |
Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 182 | -84 | 1.459 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 223 | -110 | 1.491 | |
Cl3PO | Phosphoryl chloride | 6 | E | 187 | 124 | -63 | 1.507 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 55 | -45 | 1.809 | |
PCl5 | Phosphorus pentachloride | 8 | E" | 282 | 194 | -88 | 1.455 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 532 | -258 | 1.484 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 173 | -245 | 2.420 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 588 | -235 | 1.401 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 664 | -282 | 1.425 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 226 | -221 | 1.978 | |
OClO | Chlorine dioxide | 3 | B2 | 1110 | 607 | -503 | 1.829 | |
NO+ | nitric oxide cation | 1 | Σ | 2344 | 1712 | -632 | 1.369 | |
NO2 | Nitrogen dioxide | 2 | A1 | 750 | 559 | -191 | 1.342 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 378 | -261 | 1.693 | |
N2O4 | Dinitrogen tetroxide | 6 | B1u | 755 | 551 | -205 | 1.372 | |
N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 435 | -222 | 1.509 | |
N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 23 | -242 | 11.546 | |
N2O4 | Dinitrogen tetroxide | 11 | B3g | 480 | 355 | -125 | 1.353 | |
N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 256 | -169 | 1.659 | |
N2O3 | Dinitrogen trioxide | 9 | torsion | A" | 63 | 138 | 75 | 0.455 |
SF5 | Sulfur pentafluoride | 3 | A1 | 554 | 311 | -243 | 1.782 | |
SF5 | Sulfur pentafluoride | 8 | E | 525 | 309 | -215 | 1.696 | |
SF5 | Sulfur pentafluoride | 9 | E | 387 | 195 | -192 | 1.985 | |
GaO | Gallium monoxide | 1 | Σ | 755 | 1365 | 610 | 0.553 | |
GaP | Gallium monophosphide | 1 | Σ | 284 | 550 | 266 | 0.516 | |
C3 | carbon trimer | 3 | Πu | 63 | -55 | -118 | -1.152 | |
Ga2H6 | digallane | 13 | B2u | 760 | 493 | -267 | 1.542 | |
Ga2H6 | digallane | 15 | B3g | 763 | 450 | -313 | 1.695 | |
Ga2H6 | digallane | 17 | B3u | 1273 | 869 | -404 | 1.465 | |
Ga2H6 | digallane | 18 | B3u | 671 | -795 | -1466 | -0.844 | |
PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 877 | -451 | 1.515 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1174 | 424 | 0.639 | |
NaLi | lithium sodium | 1 | Σ | 256 | 372 | 116 | 0.688 | |
NI3 | Nitrogen triiodide | 1 | A1 | 279 | 410 | 131 | 0.681 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 511 | 157 | 0.693 | |
ClNO2 | Nitryl chloride | 4 | B1 | 652 | 466 | -185 | 1.397 | |
P2H4 | Diphosphine | 7 | A | 169 | 87 | -82 | 1.945 | |
F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 643 | -230 | 1.357 | |
F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 296 | -176 | 1.593 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 262 | -220 | 1.840 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 190 | -146 | 1.765 | |
CuF | Copper monofluoride | 1 | Σ | 615 | 971 | 356 | 0.633 | |
GaH3 | Gallium trihydride | 3 | E' | 1933 | 2497 | 564 | 0.774 | |
FSSF | Difluorodisulfane | 3 | A | 301 | 212 | -89 | 1.420 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 128 | -55 | 1.428 |
GeH3 | Germyl radical | 2 | A1 | 663 | 257 | -406 | 2.584 | |
GeH3 | Germyl radical | 4 | E | 857 | 611 | -246 | 1.402 | |
KrF2 | Krypton difluoride | 3 | Πu | 235 | 157 | -79 | 1.502 | |
N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 299 | -124 | 1.416 | |
SF5Cl | sulfur chloropentafluoride | 3 | A1 | 603 | 382 | -221 | 1.579 | |
SF5Cl | sulfur chloropentafluoride | 4 | A1 | 404 | 275 | -129 | 1.469 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 289 | -215 | 1.744 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 331 | -262 | 1.791 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 251 | -190 | 1.758 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 151 | -122 | 1.804 | |
AlF2Cl | Aluminum chloride difluoride | 4 | B1 | 260 | 191 | -69 | 1.360 | |
H3PO | Phosphine oxide | 6 | E | 853 | 601 | -252 | 1.418 | |
GaF | Gallium monofluoride | 1 | Σ | 616 | 1073 | 457 | 0.574 | |
MgH+ | magnesium monohydride cation | 1 | Σ | 1635 | 2040 | 405 | 0.801 | |
C2H4O4 | Formic acid dimer | 2 | Ag | 2949 | 2137 | -812 | 1.380 | |
C2H4O4 | Formic acid dimer | 9 | Ag | 137 | 229 | 92 | 0.599 | |
C2H4O4 | Formic acid dimer | 24 | Bu | 268 | 574 | 306 | 0.466 | |
ClONO2 | Chlorine nitrate | 7 | A' | 273 | 176 | -97 | 1.551 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 476 | -235 | 1.494 | |
FOO | Dioxygen monofluoride radical | 3 | A' | 376 | 194 | -182 | 1.934 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 331 | 130 | 0.608 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 567 | -218 | 1.383 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 208 | -351 | 2.691 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 383 | -279 | 1.728 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | 370 | 134 | 0.639 | |
B2H6 | Diborane | 14 | B2u | 369 | 265 | -103 | 1.389 | |
AlH4- | Aluminum tetrahydride anion | 3 | T2 | 1628 | 2053 | 425 | 0.793 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 610 | 370 | 0.394 | |
B5H9 | pentaborane9 | 16 | B2 | 1036 | 766 | -270 | 1.353 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 439 | -161 | 1.365 | |
B5H9 | pentaborane9 | 22 | E | 1409 | 1032 | -377 | 1.366 | |
AlP | Aluminum monophosphide | 1 | Σ | 470 | 725 | 255 | 0.648 | |
AlP | Aluminum monophosphide | 1 | Σ | 379 | 595 | 216 | 0.637 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 200 | -112 | 1.563 | |
OBrO | Bromine dioxide radical | 3 | B2 | 849 | 573 | -276 | 1.481 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 304 | -170 | 1.558 | |
H2OH2O | water dimer | 6 | A' | 311 | 639 | 328 | 0.487 | |
H2OH2O | water dimer | 7 | A' | 143 | 427 | 284 | 0.335 | |
H2OH2O | water dimer | 8 | A' | 103 | 331 | 228 | 0.311 | |
H2OH2O | water dimer | 10 | A" | 523 | 972 | 449 | 0.538 | |
H2OH2O | water dimer | 11 | A" | 108 | 367 | 259 | 0.294 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 423 | 266 | 0.373 | |
F3- | trifluoride anion | 2 | Σu | 550 | 862 | 312 | 0.638 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 164 | -212 | 2.295 | |
H3+ | hydrogen trimer cation | 2 | E' | 2521 | 1787 | -735 | 1.411 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 306 | 258 | 0.156 | |
ClOF3 | Chlorine trifluoride oxide | 1 | A' | 1222 | 712 | -510 | 1.717 | |
ClOF3 | Chlorine trifluoride oxide | 2 | A' | 694 | 483 | -211 | 1.436 | |
ClOF3 | Chlorine trifluoride oxide | 4 | A' | 482 | 230 | -252 | 2.098 | |
ClOF3 | Chlorine trifluoride oxide | 5 | A' | 319 | 172 | -147 | 1.858 | |
ClOF3 | Chlorine trifluoride oxide | 6 | A' | 224 | 67 | -157 | 3.354 | |
ClOF3 | Chlorine trifluoride oxide | 8 | A" | 499 | 268 | -231 | 1.863 | |
ClOF3 | Chlorine trifluoride oxide | 9 | A" | 412 | 204 | -208 | 2.024 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 435 | 151 | 0.652 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 474 | -254 | 1.535 | |
H2COO | Dioxymethyl radical | 8 | A" | 848 | 596 | -252 | 1.423 | |
ONNO | NO dimer | 2 | A1 | 239 | 523 | 284 | 0.458 | |
ONNO | NO dimer | 3 | A1 | 135 | 282 | 148 | 0.476 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | 185 | 68 | 0.632 |
ONNO | NO dimer | 6 | B2 | 429 | 651 | 222 | 0.659 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 518 | 302 | 0.417 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 284 | -186 | 1.656 | |
ClONO | chlorine nitrite | 5 | A' | 270 | 169 | -101 | 1.599 | |
ZnCN | Zinc monocyanide | 2 | Σ | 418 | 830 | 412 | 0.504 | |
ZnCN | Zinc monocyanide | 3 | Π | 212 | -79 | -291 | -2.692 | |
ZnCH2 | Zinc methylene | 3 | A1 | 514 | 862 | 349 | 0.596 | |
ZnCH2 | Zinc methylene | 4 | B1 | 525 | 259 | -266 | 2.027 | |
ZnCH2 | Zinc methylene | 6 | B2 | 544 | 804 | 260 | 0.676 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 555 | 175 | 0.685 |