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
HF/STO-3G
Calculated values were scaled by 0.8165.
Species | Name | mode | int rot | Symmetry | Experiment | Theory | difference | ratio |
---|---|---|---|---|---|---|---|---|
C4H10O | Ethoxy ethane | 20 | A2 | 137 | 90 | -47 | 1.525 | |
CH3OH | Methyl alcohol | 12 | torsion | A" | 200 | 325 | 125 | 0.616 |
CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 431 | -241 | 1.561 | |
CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 202 | -106 | 1.527 | |
CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 184 | -149 | 1.814 | |
C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 349 | -354 | 2.014 | |
C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 251 | -245 | 1.974 | |
C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 117 | -177 | 2.507 | |
C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 157 | -169 | 2.075 | |
C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 419 | -567 | 2.356 | |
C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 191 | -205 | 2.074 | |
C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 116 | -146 | 2.266 | |
C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 164 | -301 | 2.839 | |
C2H4+ | Ethylene cation | 4 | torsion | Au | 84 | 350 | 266 | 0.240 |
CH2I2 | Diiodomethane | 4 | A1 | 285 | 122 | -163 | 2.345 | |
CHONH2 | formamide | 12 | torsion | A" | 289 | -442 | -731 | -0.653 |
CH3SCH3+ | dimethyl sulfide cation | 15 | B1 | 172 | 103 | -69 | 1.669 | |
C3F8 | perfluoropropane | 9 | A1 | 151 | 95 | -56 | 1.595 | |
C3F8 | perfluoropropane | 13 | A2 | 276 | 159 | -117 | 1.736 | |
C3F8 | perfluoropropane | 19 | B1 | 219 | 139 | -80 | 1.574 | |
CH3COCH2CH3 | 2-Butanone | 33 | torsion | A" | 87 | 49 | -38 | 1.762 |
C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 70 | -38 | 1.546 | |
C3H6O | 2-Propen-1-ol | 24 | A | 188 | 73 | -115 | 2.570 | |
CH2ClCHO | chloroacetaldehyde | 15 | torsion | A | 27 | 68 | 41 | 0.394 |
CH2ClCHO | chloroacetaldehyde | 15 | A" | 59 | 99 | 40 | 0.597 | |
C4H5N | Pyrrole | 1 | A1 | 3531 | 820 | -2710 | 4.303 | |
C4H5N | Pyrrole | 2 | A1 | 3149 | 967 | -2182 | 3.256 | |
C4H5N | Pyrrole | 3 | A1 | 3128 | 998 | -2130 | 3.134 | |
C4H5N | Pyrrole | 7 | A1 | 1075 | 3070 | 1995 | 0.350 | |
C4H5N | Pyrrole | 8 | A1 | 1017 | 3098 | 2081 | 0.328 | |
C4H5N | Pyrrole | 9 | A1 | 882 | 3382 | 2500 | 0.261 | |
C4H5N | Pyrrole | 10 | A2 | 864 | 586 | -278 | 1.475 | |
C4H5N | Pyrrole | 12 | A2 | 614 | 897 | 283 | 0.685 | |
C4H5N | Pyrrole | 13 | B1 | 827 | 362 | -465 | 2.285 | |
C4H5N | Pyrrole | 16 | B1 | 475 | 874 | 399 | 0.543 | |
C4H5N | Pyrrole | 17 | B2 | 3143 | 813 | -2330 | 3.866 | |
C4H5N | Pyrrole | 18 | B2 | 3119 | 1015 | -2103 | 3.071 | |
C4H5N | Pyrrole | 22 | B2 | 1134 | 1555 | 421 | 0.729 | |
C4H5N | Pyrrole | 23 | B2 | 1049 | 3059 | 2010 | 0.343 | |
C4H5N | Pyrrole | 24 | B2 | 866 | 3088 | 2222 | 0.280 | |
CHSNH2 | thioformamide | 12 | A" | 393 | -356 | -749 | -1.103 | |
CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | torsion | A2 | 193 | 128 | -65 | 1.506 |
C3F6 | hexafluoropropene | 13 | A' | 289 | 197 | -92 | 1.471 | |
C3F6 | hexafluoropropene | 21 | A" | 60 | -12 | -72 | -5.089 | |
CH3CH2CHO | Propanal | 24 | torsion | A" | 135 | 91 | -44 | 1.476 |
C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 192 | -96 | 1.498 | |
CH2CClCHCH2 | 1,3-Butadiene, 2-chloro- | 24 | A" | 144 | 96 | -48 | 1.503 | |
C5H8 | Cyclopentene | 18 | torsion | A' | 254 | 41 | -213 | 6.140 |
C2H2O4 | Oxalic Acid | 18 | Bu | 264 | 138 | -126 | 1.911 | |
KCN | Potassium cyanide | 3 | A' | 139 | 219 | 80 | 0.634 | |
C4H8 | cyclobutane | 6 | torsion | A1 | 199 | 49 | -150 | 4.049 |
C2H4O3 | trioxolane124 | 21 | B | 193 | 109 | -84 | 1.770 | |
C2H2N4 | sym-tetrazine | 13 | B2u | 883 | 497 | -386 | 1.778 | |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 249 | -128 | 1.515 |
N2H4 | Hydrazine | 7 | torsion | A | 377 | 249 | -128 | 1.515 |
CF3CHF2 | pentafluoroethane | 18 | torsion | A" | 75 | 20 | -55 | 3.802 |
CHF2CHF2 | 1,1,2,2-tetrafluoroethane | 10 | Au | 82 | 31 | -51 | 2.675 | |
NH2CN | cyanamide | 5 | torsion | A' | 408 | 692 | 284 | 0.589 |
CH3CHFCH3 | 2-Fluoropropane | 27 | A" | 243 | 160 | -83 | 1.519 | |
CH3CF3 | Ethane, 1,1,1-trifluoro- | 6 | torsion | A2 | 225 | 122 | -103 | 1.849 |
CHF2CH2F | Ethane, 1,1,2-trifluoro | 18 | A | 117 | 53 | -64 | 2.226 | |
C4H6O2 | 2,3-Butanedione | 21 | torsion | Bg | 240 | 92 | -148 | 2.607 |
C3O2 | Carbon suboxide | 7 | Πu | 61 | 123 | 62 | 0.496 | |
HCNO | fulminic acid | 3 | Σ | 1254 | 841 | -414 | 1.492 | |
HCNO | fulminic acid | 5 | torsion | Π | 224 | 378 | 153 | 0.594 |
CHBrCHBr | Ethene, 1,2-dibromo-, (Z)- | 8 | B1 | 3079 | 683 | -2396 | 4.511 | |
C5H8 | 1,4-Pentadiene | 16 | A | 137 | 264 | 127 | 0.519 | |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 63 | -39 | 1.607 |
C5H8 | 1,4-Pentadiene | 17 | torsion | A | 102 | 63 | -39 | 1.607 |
P(CH3)3 | trimethylphosphine | 22 | E | 259 | 168 | -91 | 1.546 | |
CH3NO3 | Methyl nitrate | 16 | A" | 758 | 504 | -254 | 1.503 | |
C2H4F2 | 1,2-difluoroethane | 10 | torsion | Au | 117 | 71 | -46 | 1.643 |
C2H4F2 | 1,2-difluoroethane | 10 | A | 147 | 93 | -54 | 1.580 | |
CH3SSCH3 | Disulfide, dimethyl | 13 | torsion | A | 117 | 72 | -45 | 1.631 |
CO+ | carbon monoxide cation | 1 | Σ | 2184 | 1407 | -776 | 1.552 | |
CH2FCH2Cl | Ethane, 1-chloro-2-fluoro- | 18 | torsion | A" | 138 | 88 | -50 | 1.567 |
C5H8O | Methyl cyclopropyl ketone | 36 | A" | 61 | 32 | -29 | 1.914 | |
CH2CHCH2F | Allyl Fluoride | 21 | torsion | A" | 164 | 108 | -56 | 1.523 |
CH2CHCH2F | Allyl Fluoride | 21 | A | 108 | 73 | -35 | 1.479 | |
H2CS- | thioformaldehyde anion | 4 | B1 | 450 | -281 | -731 | -1.602 | |
CaO | Calcium monoxide | 1 | Σ | 723 | 113 | -610 | 6.409 | |
GeO2 | Germanium dioxide | 2 | Σu | 1062 | 658 | -404 | 1.614 | |
GeO2 | Germanium dioxide | 3 | Πu | 196 | 17 | -179 | 11.606 | |
LiOH | lithium hydroxide | 3 | Π | 257 | 659 | 403 | 0.389 | |
C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 93 | -78 | 1.843 | |
FCO | Carbonyl fluoride | 1 | A' | 1862 | 1206 | -656 | 1.544 | |
FCO+ | Carbonyl fluoride cation | 3 | Π | 650 | 404 | -246 | 1.611 | |
CN | Cyano radical | 1 | Σ | 2042 | 1276 | -767 | 1.601 | |
CH3 | Methyl radical | 2 | torsion | A2" | 606 | -350 | -957 | -1.731 |
CNN | Diazocarbene | 3 | Π | 396 | 268 | -128 | 1.477 | |
C4H9N | Cyclobutylamine | 21 | A' | 174 | 86 | -88 | 2.031 | |
SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 395 | -220 | 1.556 | |
SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 328 | -197 | 1.602 | |
SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 229 | -118 | 1.518 | |
CH2OH | Hydroxymethyl radical | 8 | torsion | A | 482 | 718 | 236 | 0.671 |
CH2OH | Hydroxymethyl radical | 9 | torsion | A | 234 | 350 | 116 | 0.668 |
HCO | Formyl radical | 1 | A' | 2434 | 2869 | 434 | 0.849 | |
HCO | Formyl radical | 2 | A' | 1868 | 1121 | -747 | 1.666 | |
ClCO | carbonyl monochloride | 1 | A' | 1885 | 1048 | -837 | 1.799 | |
C6H8 | (Z)-hexa-1,3,5-triene | 19 | torsion | A2 | 264 | 110 | -154 | 2.406 |
C6H8 | (Z)-hexa-1,3,5-triene | 24 | torsion | B1 | 358 | 71 | -287 | 5.052 |
HCCN | cyanomethylene | 5 | Π | 129 | -231 | -359 | -0.559 | |
SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 793 | -476 | 1.599 | |
SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 342 | -506 | 2.483 | |
SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 282 | -262 | 1.932 | |
SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 132 | -253 | 2.915 | |
SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 179 | -209 | 2.163 | |
SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 175 | -364 | 3.073 | |
SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 395 | -1107 | 3.805 | |
SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 209 | -344 | 2.652 | |
C3H3 | Propargyl radical | 6 | B1 | 687 | 456 | -231 | 1.506 | |
CH3SO2NH2 | methanesulfonamide | 11 | A' | 689 | 358 | -331 | 1.927 | |
CH3SO2NH2 | methanesulfonamide | 12 | A' | 533 | 260 | -273 | 2.051 | |
CH3SO2NH2 | methanesulfonamide | 13 | A' | 493 | 164 | -329 | 3.006 | |
CH3SO2NH2 | methanesulfonamide | 14 | A' | 318 | 126 | -192 | 2.523 | |
CH3SO2NH2 | methanesulfonamide | 20 | A" | 960 | 429 | -531 | 2.235 | |
CH3SO2NH2 | methanesulfonamide | 21 | A" | 429 | 222 | -207 | 1.930 | |
CH2Cl | chloromethyl radical | 4 | B1 | 402 | -469 | -871 | -0.857 | |
HCP+ | Phosphaethyne cation | 3 | Π | 718 | 289 | -428 | 2.481 | |
HNC+ | hydrogen isocyanide cation | 2 | Σ | 2195 | 1444 | -751 | 1.520 | |
TeO2 | Tellurium Dioxide | 3 | B2 | 853 | 268 | -585 | 3.189 | |
SO3 | Sulfur trioxide | 1 | A1' | 1065 | 659 | -406 | 1.616 | |
SO3 | Sulfur trioxide | 2 | A2" | 498 | 101 | -397 | 4.929 | |
SO3 | Sulfur trioxide | 3 | E' | 1391 | 655 | -736 | 2.122 | |
SO3 | Sulfur trioxide | 4 | E' | 530 | 164 | -366 | 3.237 | |
HClO4 | perchloric acid | 3 | A' | 1180 | 778 | -402 | 1.516 | |
HClO4 | perchloric acid | 4 | A' | 1038 | 176 | -862 | 5.899 | |
HClO4 | perchloric acid | 5 | A' | 711 | 129 | -582 | 5.529 | |
HClO4 | perchloric acid | 6 | A' | 569 | 80 | -489 | 7.129 | |
HClO4 | perchloric acid | 7 | A' | 548 | 53 | -495 | 10.372 | |
HClO4 | perchloric acid | 8 | A' | 405 | 27 | -378 | 14.856 | |
HClO4 | perchloric acid | 9 | A" | 1242 | 164 | -1078 | 7.565 | |
HClO4 | perchloric acid | 10 | A" | 576 | 112 | -464 | 5.136 | |
HClO4 | perchloric acid | 11 | A" | 408 | 15 | -393 | 27.104 | |
HClO4 | perchloric acid | 12 | A" | 191 | -186 | -377 | -1.026 | |
ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 119 | -596 | 5.995 | |
ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 47 | -502 | 11.734 | |
ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 133 | -1182 | 9.923 | |
ClFO3 | Perchloryl fluoride | 5 | E | 589 | 67 | -522 | 8.793 | |
ClFO3 | Perchloryl fluoride | 6 | E | 405 | 19 | -386 | 20.908 | |
SiO2 | silicon dioxide | 2 | Σu | 1416 | 900 | -516 | 1.573 | |
SiO2 | silicon dioxide | 3 | Πu | 273 | 73 | -199 | 3.720 | |
NaH | sodium hydride | 1 | Σ | 1133 | 1776 | 643 | 0.638 | |
PF5 | Phosphorus pentafluoride | 7 | torsion | E' | 174 | 115 | -59 | 1.516 |
H2SO4 | Sulfuric acid | 3 | A | 1136 | 771 | -365 | 1.473 | |
H2SO4 | Sulfuric acid | 4 | A | 831 | 374 | -457 | 2.220 | |
H2SO4 | Sulfuric acid | 5 | A | 548 | 348 | -200 | 1.577 | |
H2SO4 | Sulfuric acid | 6 | A | 422 | 273 | -149 | 1.546 | |
H2SO4 | Sulfuric acid | 7 | A | 379 | 163 | -215 | 2.320 | |
H2SO4 | Sulfuric acid | 8 | A | 224 | 116 | -108 | 1.939 | |
H2SO4 | Sulfuric acid | 12 | B | 882 | 421 | -460 | 2.093 | |
H2SO4 | Sulfuric acid | 13 | B | 558 | 344 | -214 | 1.624 | |
H2SO4 | Sulfuric acid | 14 | B | 506 | 197 | -309 | 2.568 | |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 163 | -125 | 1.767 |
H2SO4 | Sulfuric acid | 15 | torsion | B | 288 | 163 | -125 | 1.767 |
MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2084 | 512 | 0.754 | |
HNO3 | Nitric acid | 8 | A" | 762 | 501 | -261 | 1.520 | |
SOCl2 | thionyl chloride | 1 | A' | 1251 | 759 | -492 | 1.647 | |
H2O2 | Hydrogen peroxide | 4 | torsion | A | 371 | 151 | -220 | 2.462 |
CuCl | Copper monochloride | 1 | Σ | 414 | 640 | 226 | 0.647 | |
F2 | Fluorine diatomic | 1 | Σg | 894 | 1369 | 475 | 0.653 | |
HN3 | hydrogen azide | 5 | A' | 534 | 354 | -180 | 1.507 | |
HN3 | hydrogen azide | 6 | A" | 607 | 410 | -197 | 1.482 | |
F2O | Difluorine monoxide | 3 | B2 | 831 | 1290 | 459 | 0.644 | |
F2SO | Thionyl Fluoride | 1 | A' | 1335 | 801 | -534 | 1.667 | |
F2SO | Thionyl Fluoride | 2 | A' | 808 | 505 | -304 | 1.602 | |
F2SO | Thionyl Fluoride | 3 | A' | 530 | 316 | -214 | 1.676 | |
F2SO | Thionyl Fluoride | 6 | A" | 393 | 227 | -166 | 1.729 | |
FOOF | Perfluoroperoxide | 2 | A | 630 | 1113 | 483 | 0.566 | |
FOOF | Perfluoroperoxide | 4 | torsion | A | 202 | 121 | -81 | 1.664 |
FOOF | Perfluoroperoxide | 5 | B | 614 | 1255 | 641 | 0.489 | |
GaF3 | Gallium trifluoride | 3 | E' | 745 | 434 | -311 | 1.716 | |
GaF3 | Gallium trifluoride | 4 | E' | 192 | -150 | -342 | -1.279 | |
HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 805 | -438 | 1.543 | |
HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 777 | -373 | 1.479 | |
HSO3F | Fluorosulfonic acid | 5 | A | 896 | 419 | -477 | 2.136 | |
HSO3F | Fluorosulfonic acid | 6 | A | 823 | 369 | -454 | 2.228 | |
HSO3F | Fluorosulfonic acid | 7 | A | 562 | 343 | -219 | 1.641 | |
HSO3F | Fluorosulfonic acid | 8 | A | 551 | 276 | -275 | 1.993 | |
HSO3F | Fluorosulfonic acid | 9 | A | 518 | 202 | -316 | 2.562 | |
HSO3F | Fluorosulfonic acid | 10 | A | 409 | 170 | -239 | 2.403 | |
HSO3F | Fluorosulfonic acid | 11 | A | 390 | 166 | -224 | 2.353 | |
HSO3F | Fluorosulfonic acid | 12 | A | 266 | 122 | -144 | 2.187 | |
FNO | Nitrosyl fluoride | 2 | A' | 766 | 1114 | 348 | 0.688 | |
FNO3 | Fluorine nitrate | 9 | torsion | A" | 152 | 92 | -60 | 1.650 |
ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 212 | -116 | 1.547 | |
SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 501 | -704 | 2.405 | |
SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 206 | -202 | 1.977 | |
SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 146 | -72 | 1.492 | |
SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 150 | -132 | 1.877 | |
SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 188 | -200 | 2.061 | |
SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 459 | -975 | 3.127 | |
SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 190 | -172 | 1.906 | |
NH2OH | hydroxylamine | 9 | torsion | A" | 386 | 247 | -139 | 1.565 |
ZnF | Zinc monofluoride | 1 | Σ | 616 | 239 | -377 | 2.576 | |
H2CN | Dihydrogen cyanide radical | 4 | B1 | 954 | 636 | -318 | 1.501 | |
N2O | Nitrous oxide | 3 | Π | 589 | 383 | -206 | 1.539 | |
ClSSCl | Disulfur dichloride | 4 | torsion | A | 95 | 64 | -31 | 1.493 |
Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 878 | -444 | 1.506 | |
Cl3PO | Phosphoryl chloride | 5 | E | 333 | 223 | -110 | 1.491 | |
PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 64 | -36 | 1.573 | |
OClO- | Chlorine dioxide anion | 1 | A1 | 790 | 434 | -356 | 1.821 | |
OClO- | Chlorine dioxide anion | 2 | A1 | 418 | 102 | -316 | 4.111 | |
OClO- | Chlorine dioxide anion | 3 | B2 | 823 | 461 | -362 | 1.785 | |
OClO | Chlorine dioxide | 1 | A1 | 946 | 634 | -312 | 1.492 | |
OClO | Chlorine dioxide | 2 | A1 | 448 | 190 | -257 | 2.353 | |
NO | Nitric oxide | 1 | Σ | 1876 | 966 | -910 | 1.942 | |
NO2+ | Nitrogen dioxide cation | 3 | Πu | 639 | 374 | -265 | 1.710 | |
N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 400 | 159 | 0.602 | |
C3O | Tricarbon monoxide | 5 | Π | 109 | 194 | 85 | 0.562 | |
AsSe | Arsenic monoselenide | 1 | Σ | 280 | 410 | 130 | 0.683 | |
NaO2 | Sodium superoxide | 2 | A1 | 391 | 581 | 190 | 0.673 | |
NaO2 | Sodium superoxide | 3 | B2 | 333 | -409 | -742 | -0.814 | |
Li2O | dilithium oxide | 3 | Πu | 112 | 198 | 87 | 0.563 | |
FO | Oxygen monofluoride | 1 | Σ | 1033 | 111 | -922 | 9.305 | |
SiC2 | Silicon dicarbide | 3 | B2 | 196 | -499 | -695 | -0.394 | |
C3 | carbon trimer | 3 | Πu | 63 | 234 | 171 | 0.271 | |
CaOH | Calcium monohydroxide | 3 | Π | 353 | 101 | -252 | 3.489 | |
ClOOCl | Dichlorine dioxide | 1 | A | 750 | 1114 | 364 | 0.673 | |
S3- | Sulfur trimer anion | 3 | B2 | 594 | 943 | 349 | 0.630 | |
NI3 | Nitrogen triiodide | 3 | E | 354 | 663 | 309 | 0.534 | |
TiO2 | Titanium dioxide | 2 | A1 | 323 | 216 | -107 | 1.495 | |
H2S2 | Disulfane | 4 | torsion | A | 417 | 280 | -138 | 1.492 |
F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 883 | -534 | 1.604 | |
F3PO | Phosphoryl fluoride | 5 | E | 482 | 285 | -197 | 1.692 | |
F3PO | Phosphoryl fluoride | 6 | E | 336 | 207 | -129 | 1.627 | |
FSSF | Difluorodisulfane | 4 | torsion | A | 183 | 99 | -84 | 1.856 |
XeF4 | Xenon tetrafluoride | 1 | A1g | 554 | 369 | -185 | 1.503 | |
XeF4 | Xenon tetrafluoride | 2 | A2u | 291 | 198 | -93 | 1.473 | |
XeF4 | Xenon tetrafluoride | 3 | B1g | 524 | 344 | -180 | 1.523 | |
XeF4 | Xenon tetrafluoride | 4 | B2g | 218 | 105 | -113 | 2.084 | |
XeF4 | Xenon tetrafluoride | 5 | B2u | 216 | 136 | -80 | 1.587 | |
XeF4 | Xenon tetrafluoride | 7 | Eu | 161 | -123 | -284 | -1.311 | |
TiH | Titanium monohydride | 1 | Σ | 1385 | 1829 | 444 | 0.757 | |
SiH2D2 | silane-d2 | 8 | B2 | 1601 | 2391 | 790 | 0.670 | |
SF5Cl | sulfur chloropentafluoride | 5 | B1 | 504 | 320 | -184 | 1.575 | |
SF5Cl | sulfur chloropentafluoride | 9 | E | 592 | 369 | -223 | 1.605 | |
SF5Cl | sulfur chloropentafluoride | 10 | E | 441 | 285 | -155 | 1.544 | |
SF5Cl | sulfur chloropentafluoride | 11 | E | 273 | 178 | -95 | 1.531 | |
H3PO | Phosphine oxide | 3 | A1 | 1144 | 504 | -639 | 2.267 | |
H3PO | Phosphine oxide | 6 | E | 853 | 509 | -344 | 1.674 | |
GaF | Gallium monofluoride | 1 | Σ | 616 | 930 | 314 | 0.662 | |
HOF | Hypofluorous acid | 3 | A' | 893 | 1285 | 391 | 0.695 | |
MgH | magnesium monohydride | 1 | Σ | 1432 | 1867 | 435 | 0.767 | |
MgH+ | magnesium monohydride cation | 1 | Σ | 1635 | 2110 | 476 | 0.775 | |
ClONO2 | Chlorine nitrate | 8 | A" | 711 | 483 | -228 | 1.472 | |
ClONO2 | Chlorine nitrate | 9 | torsion | A" | 124 | 68 | -56 | 1.823 |
IO | Iodine monoxide | 1 | Σ | 681 | 129 | -553 | 5.300 | |
NH4 | Ammonium radical | 2 | E | 1581 | 864 | -717 | 1.829 | |
ClO | Monochlorine monoxide | 1 | Σ | 843 | 396 | -446 | 2.127 | |
BrO | Bromine monoxide | 1 | Σ | 716 | 473 | -243 | 1.515 | |
BrO+ | Bromine monoxide cation | 1 | Σ | 840 | 435 | -405 | 1.930 | |
ClOO | chloroperoxy radical | 2 | A' | 414 | 788 | 375 | 0.525 | |
ClOO | chloroperoxy radical | 3 | A' | 201 | 383 | 182 | 0.526 | |
B4H10 | Tetraborane(10) | 11 | A1 | 785 | 446 | -339 | 1.760 | |
B4H10 | Tetraborane(10) | 12 | A1 | 559 | 208 | -351 | 2.691 | |
B4H10 | Tetraborane(10) | 19 | A2 | 662 | 375 | -287 | 1.764 | |
B4H10 | Tetraborane(10) | 36 | B2 | 236 | -89 | -325 | -2.653 | |
FSN | Thiazyl fluoride | 1 | A' | 1372 | 854 | -518 | 1.607 | |
AlCN | Aluminum monocyanide | 3 | Π | 132 | 203 | 71 | 0.650 | |
AlH4- | Aluminum tetrahydride anion | 3 | T2 | 1628 | 2031 | 403 | 0.802 | |
B5H9 | pentaborane9 | 13 | B1 | 240 | 597 | 357 | 0.402 | |
B5H9 | pentaborane9 | 18 | B2 | 600 | 374 | -226 | 1.602 | |
CaS | Calcium sulfide | 1 | Σ | 459 | 267 | -191 | 1.716 | |
OBrO | Bromine dioxide radical | 2 | A1 | 312 | 185 | -127 | 1.685 | |
OPCl | Phosphorus oxychloride | 2 | A' | 308 | 483 | 175 | 0.638 | |
OPCl | Phosphorus oxychloride | 3 | A' | 492 | 298 | -194 | 1.653 | |
NCO | isocyanato radical | 2 | Σ | 1267 | 823 | -443 | 1.539 | |
NCO | isocyanato radical | 3 | Π | 535 | 300 | -236 | 1.787 | |
S2N2 | Disulfur dinitride | 6 | B3u | 474 | 266 | -208 | 1.782 | |
H2OH2O | water dimer | 7 | A' | 143 | 229 | 86 | 0.624 | |
H2OH2O | water dimer | 8 | A' | 103 | 198 | 95 | 0.520 | |
H2OH2O | water dimer | 11 | A" | 108 | 237 | 129 | 0.457 | |
Na2 | Sodium diatomic | 1 | Σg | 158 | 436 | 278 | 0.362 | |
F3- | trifluoride anion | 1 | Σg | 461 | 666 | 205 | 0.692 | |
H2POH | Phosphinous acid | 9 | A" | 375 | 147 | -229 | 2.561 | |
H2NN | Isodiazene | 5 | B2 | 2805 | 3291 | 486 | 0.852 | |
Mg2 | Magnesium diatomic | 1 | Σg | 48 | 183 | 136 | 0.261 | |
Al2 | Aluminum diatomic | 1 | Σg | 284 | 465 | 181 | 0.611 | |
CHFCl | Chlorofluoromethyl radical | 6 | A | 540 | 339 | -201 | 1.592 | |
BrONO2 | Bromine nitrate | 8 | A" | 728 | 489 | -239 | 1.487 | |
NH2NN+ | hydrazoic acid, protonated | 6 | A' | 489 | 332 | -157 | 1.475 | |
H2CNCN | cyanamide, methylene | 3 | A' | 2208 | 2938 | 730 | 0.751 | |
H2CNCN | cyanamide, methylene | 4 | A' | 1621 | 2210 | 589 | 0.733 | |
ClSO | Sulfur chloride oxide | 1 | A' | 1163 | 772 | -391 | 1.506 | |
C2H3NO | Nitrosoethylene | 11 | A' | 490 | 295 | -195 | 1.661 | |
H2COO | Dioxymethyl radical | 6 | A' | 908 | 490 | -418 | 1.851 | |
SNO | Nitrogen oxide sulfide | 1 | A' | 1527 | 963 | -564 | 1.586 | |
SNO | Nitrogen oxide sulfide | 3 | A' | 792 | 330 | -462 | 2.398 | |
ONNO | NO dimer | 2 | A1 | 239 | 737 | 498 | 0.325 | |
ONNO | NO dimer | 3 | A1 | 135 | 338 | 204 | 0.397 | |
ONNO | NO dimer | 4 | torsion | A2 | 117 | -112 | -229 | -1.042 |
ONNO | NO dimer | 6 | B2 | 429 | 755 | 325 | 0.569 | |
INO | Nitrosyl iodide | 2 | A' | 216 | 564 | 348 | 0.383 | |
INO | Nitrosyl iodide | 3 | A' | 470 | 315 | -155 | 1.493 | |
HOSH | hydrogen thioperoxide | 6 | A | 445 | 281 | -164 | 1.582 | |
ClONO | chlorine nitrite | 4 | A' | 406 | 644 | 238 | 0.630 | |
HSO3 | Hydroxysulfonyl radical | 3 | A | 1296 | 798 | -499 | 1.625 | |
HSO3 | Hydroxysulfonyl radical | 4 | A | 1097 | 674 | -423 | 1.628 | |
HSO3 | Hydroxysulfonyl radical | 5 | A | 759 | 454 | -306 | 1.674 | |
ONONO | Nitrosyl nitrite | 8 | B2 | 705 | 1020 | 316 | 0.691 | |
ONONO | Nitrosyl nitrite | 9 | B2 | 380 | 610 | 230 | 0.623 | |
SiH5+ | Silane, protonated | 1 | A' | 3694 | 4180 | 486 | 0.884 | |
NSO | sulfinyl amidogen | 2 | A' | 1010 | 642 | -368 | 1.574 |