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XIII.F.2. (III.B.7.b.) (IV.C.7.) (XVIII.B.2.) |
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
PBEPBE/3-21G*
Calculated values were scaled by 0.9535.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CCl4 | Carbon tetrachloride | 3 | T2 | 776 | 637 | -139 | 1.219 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 383 | 125 | 0.675 |
| CH3CH2OH | Ethanol | 1 | A' | 3653 | 3193 | -460 | 1.144 |
| HCOOH | Formic acid | 1 | A' | 3570 | 3156 | -414 | 1.131 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 517 | -140 | 1.271 |
| CH3COOH | Acetic acid | 1 | A' | 3583 | 3180 | -403 | 1.127 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 70 | -23 | 1.337 |
| CH3OH | Methyl alcohol | 1 | A' | 3681 | 3193 | -488 | 1.153 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 376 | 176 | 0.532 |
| CHCl3 | Chloroform | 5 | E | 774 | 628 | -146 | 1.233 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 267 | -66 | 1.248 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 249 | -77 | 1.312 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 211 | -51 | 1.241 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 326 | -70 | 1.215 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 10 | E | 724 | 600 | -124 | 1.207 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 927 | -268 | 1.289 |
| HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1394 | 634 | 0.545 |
| CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 625 | -133 | 1.213 |
| CHONH2 | formamide | 12 | A" | 289 | 458 | 169 | 0.631 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 572 | -204 | 1.357 |
| C2H4O | Ethylene oxide | 15 | B2 | 892 | 726 | -166 | 1.229 |
| CH3COCl | Acetyl Chloride | 9 | A' | 445 | 370 | -75 | 1.203 |
| CCl2O | Phosgene | 5 | B2 | 849 | 670 | -179 | 1.267 |
| CHF2Cl | difluorochloromethane | 4 | A' | 812 | 670 | -142 | 1.213 |
| CHF2Cl | difluorochloromethane | 6 | A' | 413 | 336 | -77 | 1.230 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 305 | 165 | 0.458 |
| CBrCl3 | Methane, bromotrichloro- | 4 | E | 775 | 628 | -147 | 1.233 |
| CFCl3 | Trichloromonofluoromethane | 4 | E | 847 | 669 | -178 | 1.265 |
| CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 713 | -189 | 1.265 |
| CF2Cl2 | difluorodichloromethane | 7 | B1 | 437 | 363 | -74 | 1.203 |
| CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 389 | -87 | 1.224 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 501 | -131 | 1.261 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 325 | -70 | 1.217 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 287 | -90 | 1.313 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 100 | -88 | 1.887 |
| C3H6O | 2-Propen-1-ol | 1 | A | 3675 | 3196 | -479 | 1.150 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 428 | -126 | 1.296 |
| C2H2O2 | Ethanedial | 7 | Au | 127 | 187 | 60 | 0.678 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 30 | -100 | 4.321 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 29 | -108 | 4.677 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 101 | -34 | 1.332 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 39 | -26 | 1.655 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 214 | -74 | 1.348 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 537 | -130 | 1.241 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 121 | -133 | 2.105 |
| C5H8 | Cyclopentene | 29 | A" | 1082 | 899 | -183 | 1.203 |
| C5H8 | Bicyclo[2.1.0]pentane | 16 | A' | 882 | 723 | -159 | 1.220 |
| C5H8 | Bicyclo[2.1.0]pentane | 13 | A' | 1109 | 914 | -195 | 1.213 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 853 | -180 | 1.211 |
| C3H3NO | Isoxazole | 7 | A' | 1373 | 1120 | -253 | 1.226 |
| C2H3N3 | 1H-1,2,4-Triazole | 7 | A' | 1390 | 1151 | -239 | 1.207 |
| C2H3N3 | 1H-1,2,4-Triazole | 6 | A' | 1473 | 1212 | -261 | 1.216 |
| CH2N4 | 1H-Tetrazole | 10 | A' | 969 | 766 | -203 | 1.266 |
| CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 699 | -226 | 1.324 |
| C2H4O3 | trioxolane124 | 19 | B | 926 | 758 | -168 | 1.222 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 146 | -47 | 1.325 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 325 | -96 | 1.296 |
| C4H4N2 | Pyridazine | 8 | A1 | 964 | 794 | -170 | 1.214 |
| C4H4N2 | Pyrazine | 7 | Au | 350 | 283 | -67 | 1.237 |
| N2H4 | Hydrazine | 6 | A | 780 | 569 | -211 | 1.371 |
| C2H5F | fluoroethane | 11 | A' | 415 | 344 | -71 | 1.207 |
| HOCN | cyanic acid | 1 | A' | 3610 | 3179 | -431 | 1.136 |
| C4H6O2 | 2,3-Butanedione | 13 | Au | 1111 | 919 | -192 | 1.209 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | -27 | -267 | -9.030 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 498 | -116 | 1.233 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | -44 | -92 | -1.103 |
| C2N2 | Cyanogen | 4 | Πg | 503 | 752 | 249 | 0.669 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 319 | 116 | 0.636 |
| C2H3NO3 | Oxamic acid | 11 | A' | 831 | 685 | -146 | 1.213 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 788 | -196 | 1.248 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 240 | -88 | 1.364 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 642 | -173 | 1.269 |
| C2H3NO3 | Oxamic acid | 12 | A' | 687 | 552 | -135 | 1.244 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 113 | -49 | 1.437 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3185 | 585 | 0.816 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 910 | -318 | 1.349 |
| C3H6O | Oxetane | 6 | A1 | 1134 | 943 | -191 | 1.203 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 801 | -217 | 1.271 |
| C3H6O | Oxetane | 12 | A2 | 986 | 816 | -170 | 1.209 |
| C3H6O | Oxetane | 8 | A1 | 908 | 737 | -171 | 1.233 |
| C3H6O | Oxetane | 18 | B1 | 90 | 75 | -15 | 1.203 |
| C3H6O | Oxetane | 21 | B2 | 1458 | 1201 | -257 | 1.214 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 146 | 85 | 0.417 |
| HCNO | fulminic acid | 5 | Π | 224 | 489 | 265 | 0.458 |
| C6H4F2 | 1,4-difluorobenzene | 19 | B2u | 1633 | 1345 | -288 | 1.214 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -117 | -251 | -1.148 |
| CH2CHOH | ethenol | 1 | A' | 3634 | 3205 | -429 | 1.134 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 569 | -152 | 1.267 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 90 | -241 | 3.672 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 76 | -26 | 1.337 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 170 | -94 | 1.553 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 252 | -99 | 1.391 |
| C6H10 | 1,5-Hexadiene | 20 | Au | 649 | 531 | -118 | 1.222 |
| CH2FCl | fluorochloromethane | 5 | A' | 760 | 621 | -139 | 1.223 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 316 | -196 | 1.622 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 501 | -256 | 1.510 |
| CH3NO3 | Methyl nitrate | 6 | A' | 1287 | 1053 | -234 | 1.223 |
| CH3NO3 | Methyl nitrate | 11 | A' | 578 | 468 | -110 | 1.234 |
| CH3NO3 | Methyl nitrate | 16 | A" | 758 | 604 | -154 | 1.255 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 180 | -47 | 1.264 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 126 | -60 | 1.476 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 757 | -232 | 1.306 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 624 | -138 | 1.221 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 140 | -30 | 1.216 |
| C4H6 | Cyclobutene | 7 | A1 | 1113 | 921 | -192 | 1.209 |
| C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 902 | 398 | 0.559 |
| C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 682 | 210 | 0.692 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 376 | 120 | 0.682 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 122 | -178 | 2.449 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 213 | 69 | 0.677 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 327 | -129 | 1.393 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 556 | -202 | 1.362 |
| C5H10 | Cyclopropane, 1,1-dimethyl- | 39 | B2 | 392 | 321 | -71 | 1.220 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 194 | 65 | 0.664 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 242 | -119 | 1.495 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 437 | -92 | 1.210 |
| C2H | Ethynyl radical | 3 | Π | 372 | 269 | -102 | 1.380 |
| CF2 | Difluoromethylene | 2 | A1 | 667 | 541 | -126 | 1.233 |
| CH3 | Methyl radical | 2 | A2" | 606 | 465 | -142 | 1.305 |
| C4H9N | Cyclobutylamine | 20 | A' | 448 | 369 | -79 | 1.214 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 286 | -61 | 1.212 |
| HOCO | Hydrocarboxyl radical | 5 | A' | 620 | 513 | -107 | 1.209 |
| HOCO | Hydrocarboxyl radical | 1 | A' | 3316 | 2882 | -434 | 1.151 |
| HOCO | Hydrocarboxyl radical | 1 | A' | 3636 | 3233 | -403 | 1.125 |
| HOCO | Hydrocarboxyl radical | 4 | A' | 1088 | 887 | -201 | 1.227 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 410 | 176 | 0.571 |
| CH2OH | Hydroxymethyl radical | 1 | A | 3650 | 3228 | -422 | 1.131 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 99 | -259 | 3.620 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 842 | -294 | 1.349 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 149 | -115 | 1.769 |
| ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1426 | -373 | 1.262 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 457 | -96 | 1.211 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 316 | -69 | 1.219 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 444 | -95 | 1.215 |
| C4H8O | Cyclobutanol | 1 | A' | 3656 | 3189 | -467 | 1.146 |
| HO2 | Hydroperoxy radical | 1 | A' | 3436 | 2972 | -464 | 1.156 |
| CH | Methylidyne | 1 | Σ | 2861 | 2434 | -427 | 1.175 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2538 | -1201 | 1.473 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3003 | -735 | 1.245 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2467 | -646 | 1.262 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 421 | -152 | 1.361 |
| CCl | carbon monochloride | 1 | Σ | 877 | 718 | -159 | 1.221 |
| CH2CH2OH | 2-hydroxy ethyl radical | 1 | A' | 3626 | 3141 | -485 | 1.154 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 296 | -64 | 1.217 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 406 | -92 | 1.227 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 480 | 162 | 0.663 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 184 | -49 | 1.265 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 442 | -107 | 1.243 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 474 | -115 | 1.243 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 316 | -89 | 1.282 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 224 | -49 | 1.219 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1093 | -569 | 1.520 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 254 | -157 | 1.620 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3355 | -783 | 1.233 |
| NH3 | Ammonia | 2 | A1 | 950 | 749 | -201 | 1.268 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 304 | -74 | 1.244 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 463 | -95 | 1.205 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 211 | -77 | 1.365 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 422 | -84 | 1.200 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 133 | -91 | 1.683 |
| HNO3 | Nitric acid | 1 | A' | 3550 | 3123 | -427 | 1.137 |
| HNO3 | Nitric acid | 8 | A" | 762 | 614 | -148 | 1.242 |
| HNO3 | Nitric acid | 4 | A' | 1325 | 1062 | -263 | 1.248 |
| HNO3 | Nitric acid | 6 | A' | 647 | 537 | -110 | 1.204 |
| HNO3 | Nitric acid | 7 | A' | 579 | 441 | -138 | 1.312 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 409 | -83 | 1.202 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 152 | -42 | 1.275 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 277 | -67 | 1.240 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 357 | -98 | 1.274 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 226 | -58 | 1.254 |
| H2O2 | Hydrogen peroxide | 1 | A | 3599 | 3152 | -447 | 1.142 |
| H2O2 | Hydrogen peroxide | 5 | B | 3608 | 3180 | -428 | 1.134 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 40 | -331 | 9.171 |
| H2O | Water | 3 | B2 | 3756 | 3286 | -470 | 1.143 |
| H2O | Water | 1 | A1 | 3657 | 3149 | -508 | 1.161 |
| H2O+ | water cation | 1 | A1 | 3213 | 2792 | -420 | 1.151 |
| O2 | Oxygen diatomic | 1 | Σg | 1580 | 1266 | -315 | 1.249 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1299 | -607 | 1.467 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 459 | -101 | 1.220 |
| HNO2 | Nitrous acid | 2 | A' | 1700 | 1367 | -332 | 1.243 |
| HNO2 | Nitrous acid | 5 | A' | 596 | 492 | -104 | 1.211 |
| HNO2 | Nitrous acid | 1 | A' | 3591 | 3150 | -441 | 1.140 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 351 | -110 | 1.313 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 479 | -168 | 1.352 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 349 | -143 | 1.409 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 432 | -100 | 1.232 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 282 | -71 | 1.253 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 177 | -51 | 1.286 |
| AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 92 | -31 | 1.334 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 668 | 216 | 0.676 |
| D2O | Deuterium oxide | 1 | A1 | 2671 | 2264 | -407 | 1.180 |
| HSO3F | Fluorosulfonic acid | 1 | A | 3602 | 3186 | -416 | 1.131 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 449 | -102 | 1.226 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 310 | -80 | 1.258 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 462 | -100 | 1.216 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 200 | -66 | 1.332 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1398 | -446 | 1.319 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 218 | -85 | 1.388 |
| FNO3 | Fluorine nitrate | 8 | A" | 709 | 557 | -152 | 1.274 |
| FNO3 | Fluorine nitrate | 1 | A' | 1759 | 1425 | -334 | 1.234 |
| FNO3 | Fluorine nitrate | 2 | A' | 1301 | 1064 | -237 | 1.222 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 173 | -108 | 1.623 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 321 | -94 | 1.294 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 289 | -80 | 1.275 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 597 | -155 | 1.260 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 283 | -159 | 1.561 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 197 | -131 | 1.663 |
| HOCl | hypochlorous acid | 1 | A' | 3609 | 3105 | -504 | 1.162 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 525 | -161 | 1.308 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 323 | -85 | 1.263 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 477 | -109 | 1.230 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 479 | -98 | 1.205 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 181 | -37 | 1.205 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 226 | -56 | 1.249 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 300 | -88 | 1.292 |
| NH2OH | hydroxylamine | 1 | A' | 3650 | 3184 | -466 | 1.146 |
| BrOCl | BrOCl | 1 | A' | 676 | 549 | -127 | 1.231 |
| N2O | Nitrous oxide | 2 | Σ | 1285 | 1066 | -219 | 1.205 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 354 | -112 | 1.316 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 339 | -122 | 1.361 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 288 | -61 | 1.212 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 206 | -51 | 1.247 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 473 | -169 | 1.357 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 243 | -127 | 1.525 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 377 | -88 | 1.234 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 79 | -21 | 1.258 |
| O3 | Ozone | 2 | A1 | 705 | 518 | -187 | 1.361 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 366 | -82 | 1.224 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 897 | -213 | 1.238 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 741 | -204 | 1.276 |
| NO | Nitric oxide | 1 | Σ | 1904 | 1477 | -427 | 1.289 |
| NO+ | nitric oxide cation | 1 | Σ | 2377 | 1945 | -432 | 1.222 |
| NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1026 | -292 | 1.284 |
| NO2 | Nitrogen dioxide | 2 | A1 | 750 | 624 | -126 | 1.201 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1235 | -383 | 1.311 |
| N2O4 | Dinitrogen tetroxide | 1 | Ag | 1383 | 1139 | -244 | 1.214 |
| N2O4 | Dinitrogen tetroxide | 10 | B3g | 1718 | 1388 | -330 | 1.238 |
| N2O4 | Dinitrogen tetroxide | 12 | B3u | 425 | 343 | -82 | 1.240 |
| N2O4 | Dinitrogen tetroxide | 7 | B2g | 657 | 545 | -112 | 1.206 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 144 | -121 | 1.836 |
| N2O4 | Dinitrogen tetroxide | 5 | B1u | 1261 | 1000 | -261 | 1.261 |
| N2O4 | Dinitrogen tetroxide | 8 | B2u | 1757 | 1403 | -354 | 1.252 |
| N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1327 | -325 | 1.245 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 142 | 79 | 0.443 |
| N2O3 | Dinitrogen trioxide | 1 | A' | 1832 | 1433 | -399 | 1.279 |
| N2O3 | Dinitrogen trioxide | 3 | A' | 1305 | 1063 | -242 | 1.227 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 428 | -107 | 1.251 |
| NaK | Sodium Potassium | 1 | Σ | 124 | 96 | -28 | 1.292 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 50 | -61 | 2.212 |
| C3 | carbon trimer | 3 | Πu | 63 | 40 | -23 | 1.586 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 609 | 257 | 0.579 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 413 | -196 | 1.473 |
| CaOH | Calcium monohydroxide | 1 | Σ | 3847 | 3413 | -434 | 1.127 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 680 | -148 | 1.218 |
| ClNO2 | Nitryl chloride | 5 | B2 | 1684 | 1390 | -294 | 1.211 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 331 | -77 | 1.233 |
| ClNO2 | Nitryl chloride | 1 | A1 | 1267 | 1040 | -227 | 1.218 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1247 | -694 | 1.557 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 552 | -196 | 1.356 |
| DO | Hydroxyl-d | 1 | Σ | 2720 | 2187 | -533 | 1.244 |
| B2Cl4 | Diboron tetrachloride | 9 | E | 104 | 86 | -18 | 1.208 |
| DOCl | Hypochlorous acid-d | 1 | A' | 2666 | 2259 | -407 | 1.180 |
| NH2- | amino anion | 3 | B2 | 3190 | 2493 | -698 | 1.280 |
| NH2- | amino anion | 1 | A1 | 3122 | 2451 | -671 | 1.274 |
| NH | Imidogen | 1 | Σ | 3283 | 2691 | -591 | 1.220 |
| NH+ | imidogen cation | 1 | Σ | 2922 | 2493 | -429 | 1.172 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1717 | -458 | 1.267 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 330 | -93 | 1.282 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1097 | -426 | 1.388 |
| N2F2 | Dinitrogen difluoride, (E)- | 4 | Au | 364 | 297 | -67 | 1.224 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 288 | -67 | 1.232 |
| H3O+ | hydronium | 2 | A1 | 954 | 408 | -546 | 2.339 |
| HOF | Hypofluorous acid | 1 | A' | 3537 | 3080 | -457 | 1.148 |
| HNO | Nitrosyl hydride | 3 | A' | 1501 | 1219 | -282 | 1.231 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2432 | -566 | 1.233 |
| ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1400 | -337 | 1.241 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 558 | -153 | 1.274 |
| ClONO2 | Chlorine nitrate | 2 | A' | 1293 | 1048 | -245 | 1.234 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 197 | -77 | 1.390 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 1124 | -363 | 1.323 |
| N2H2 | trans-diazine | 3 | Ag | 1529 | 1240 | -289 | 1.233 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1130 | -313 | 1.277 |
| GeH2 | germylene | 2 | A1 | 916 | 1710 | 794 | 0.536 |
| GeH2 | germylene | 1 | A1 | 1856 | 854 | -1002 | 2.174 |
| Na2 | Sodium diatomic | 1 | Σg | 159 | 265 | 106 | 0.600 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 130 | 79 | 0.392 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 340 | -110 | 1.323 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 626 | 311 | 0.503 |
| BrONO | Bromine nitrite | 1 | A' | 1723 | 1363 | -361 | 1.265 |