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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
B1B95/3-21G
Calculated values were scaled by 0.9567.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3CONH2 | Acetamide | 20 | A | 259 | 392 | 133 | 0.661 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 539 | -118 | 1.218 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 368 | 168 | 0.543 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 242 | -66 | 1.271 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 224 | -109 | 1.489 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 291 | -91 | 1.314 |
| CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 568 | -127 | 1.225 |
| CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 549 | -123 | 1.224 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 188 | -138 | 1.736 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 159 | -103 | 1.647 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 265 | -131 | 1.494 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 302 | -163 | 1.538 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 555 | -148 | 1.268 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 228 | -66 | 1.287 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 621 | -150 | 1.242 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 384 | -112 | 1.293 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 948 | -247 | 1.260 |
| CH3NH2 | methyl amine | 9 | A' | 780 | 647 | -133 | 1.206 |
| CHONH2 | formamide | 12 | A" | 289 | 494 | 206 | 0.584 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 413 | -164 | 1.398 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 573 | -203 | 1.354 |
| CH3SCH3 | Dimethyl sulfide | 7 | A1 | 282 | 225 | -57 | 1.251 |
| CH3COCl | Acetyl Chloride | 9 | A' | 445 | 370 | -75 | 1.201 |
| CCl2O | Phosgene | 5 | B2 | 849 | 678 | -171 | 1.253 |
| CCl2O | Phosgene | 2 | A1 | 567 | 464 | -103 | 1.223 |
| CHF2Cl | difluorochloromethane | 4 | A' | 812 | 672 | -140 | 1.209 |
| CHF2Cl | difluorochloromethane | 9 | A" | 366 | 302 | -64 | 1.212 |
| CHF2Cl | difluorochloromethane | 6 | A' | 413 | 334 | -79 | 1.237 |
| N(CH3)3 | Trimethylamine | 7 | A1 | 367 | 304 | -63 | 1.208 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 327 | 187 | 0.428 |
| CFCl3 | Trichloromonofluoromethane | 2 | A1 | 535 | 445 | -90 | 1.202 |
| CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 378 | -80 | 1.212 |
| CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 746 | -156 | 1.210 |
| CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 361 | -85 | 1.235 |
| CF2Cl2 | difluorodichloromethane | 7 | B1 | 437 | 363 | -74 | 1.203 |
| CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 385 | -91 | 1.236 |
| C2F6 | hexafluoroethane | 4 | A1u | 68 | 55 | -13 | 1.232 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 517 | -115 | 1.222 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 328 | -67 | 1.205 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 292 | -85 | 1.290 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 100 | -88 | 1.884 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 440 | -114 | 1.259 |
| C2H2O2 | Ethanedial | 7 | Au | 127 | 195 | 68 | 0.653 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 55 | -82 | 2.500 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 28 | -37 | 2.313 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 219 | -69 | 1.313 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 133 | -121 | 1.912 |
| CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 763 | -162 | 1.212 |
| N2H4 | Hydrazine | 12 | B | 966 | 789 | -177 | 1.224 |
| N2H4 | Hydrazine | 6 | A | 780 | 596 | -184 | 1.310 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 105 | -135 | 2.288 |
| C2N2 | Cyanogen | 4 | Πg | 503 | 756 | 253 | 0.665 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 311 | 108 | 0.653 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 246 | -82 | 1.334 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 668 | -147 | 1.221 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 116 | -46 | 1.394 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3375 | 775 | 0.770 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 145 | 84 | 0.420 |
| HCNO | fulminic acid | 5 | Π | 224 | 528 | 304 | 0.424 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -99 | -233 | -1.359 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 593 | -128 | 1.215 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 93 | -238 | 3.558 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 80 | -22 | 1.276 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 299 | 162 | 0.459 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 188 | -76 | 1.401 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 283 | -68 | 1.241 |
| CH2FCl | fluorochloromethane | 6 | A' | 385 | 314 | -71 | 1.226 |
| CH2FCl | fluorochloromethane | 5 | A' | 760 | 619 | -141 | 1.228 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 339 | -173 | 1.512 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 521 | -236 | 1.452 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 189 | -51 | 1.268 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 95 | -22 | 1.232 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 418 | -91 | 1.217 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 224 | -50 | 1.223 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2932 | 1452 | 0.505 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2939 | 1430 | 0.513 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2922 | 1561 | 0.466 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1197 | 539 | 0.550 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 788 | -201 | 1.255 |
| C3H7N | Cyclopropylamine | 14 | A' | 762 | 627 | -135 | 1.215 |
| C4N2 | 2-Butynedinitrile | 6 | Πg | 504 | 909 | 405 | 0.554 |
| C4N2 | 2-Butynedinitrile | 8 | Πu | 472 | 683 | 211 | 0.691 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 410 | 153 | 0.626 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 271 | -65 | 1.239 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 576 | -182 | 1.316 |
| C5H10S | 2H-Thiopyran, tetrahydro- | 23 | A' | 194 | 157 | -37 | 1.238 |
| C5H10 | Cyclopropane, 1,1-dimethyl- | 39 | B2 | 392 | 325 | -67 | 1.204 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 176 | -67 | 1.384 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 87 | -26 | 1.299 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 199 | 70 | 0.649 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 246 | -115 | 1.469 |
| C2H | Ethynyl radical | 3 | Π | 372 | 542 | 171 | 0.685 |
| CH3 | Methyl radical | 2 | A2" | 606 | 465 | -141 | 1.304 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 226 | -121 | 1.533 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 418 | -198 | 1.473 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 347 | -178 | 1.515 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 425 | 191 | 0.551 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 100 | -258 | 3.596 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 864 | -272 | 1.315 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 145 | -119 | 1.818 |
| CCl3 | Trichloromethyl radical | 3 | E | 898 | 747 | -151 | 1.202 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3155 | -582 | 1.185 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2575 | -538 | 1.209 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 455 | -118 | 1.258 |
| CCl | carbon monochloride | 1 | Σ | 877 | 651 | -226 | 1.347 |
| SiH2Cl2 | dichlorosilane | 7 | B1 | 602 | 498 | -104 | 1.210 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 439 | -88 | 1.200 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1092 | -270 | 1.247 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 940 | -211 | 1.225 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 414 | -104 | 1.250 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 826 | -239 | 1.290 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 306 | -192 | 1.628 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 1091 | -300 | 1.276 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 389 | -141 | 1.363 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 447 | -109 | 1.243 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 600 | 267 | 0.555 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 519 | 201 | 0.612 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 322 | -227 | 1.705 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 344 | -245 | 1.712 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 224 | -181 | 1.807 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 720 | -341 | 1.474 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 871 | -444 | 1.509 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 548 | -167 | 1.305 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 119 | -153 | 2.281 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 884 | -778 | 1.880 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -141 | -552 | -2.918 |
| NaBr | Sodium Bromide | 1 | Σ | 302 | 250 | -52 | 1.207 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 452 | -123 | 1.271 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 387 | -133 | 1.343 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 419 | -114 | 1.273 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3535 | -603 | 1.171 |
| NH3 | Ammonia | 2 | A1 | 950 | 682 | -268 | 1.393 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 248 | -130 | 1.526 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 375 | -183 | 1.487 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 405 | -143 | 1.355 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 673 | -158 | 1.235 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 205 | -83 | 1.407 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 360 | -146 | 1.405 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 351 | -71 | 1.201 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 160 | -64 | 1.398 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1202 | -251 | 1.209 |
| HNO3 | Nitric acid | 7 | A' | 579 | 473 | -106 | 1.223 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 375 | -117 | 1.311 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 112 | -82 | 1.729 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 240 | -104 | 1.431 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 366 | -89 | 1.242 |
| SOCl2 | thionyl chloride | 1 | A' | 1251 | 1040 | -211 | 1.202 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 203 | -81 | 1.397 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 414 | -90 | 1.218 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 184 | -68 | 1.367 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 138 | -60 | 1.432 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 77 | -294 | 4.821 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 458 | -102 | 1.223 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 382 | -79 | 1.206 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 525 | -122 | 1.233 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 386 | -106 | 1.274 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 279 | -65 | 1.232 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 394 | -93 | 1.237 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 414 | -118 | 1.284 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 121 | -107 | 1.891 |
| AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 246 | -51 | 1.209 |
| AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 102 | -21 | 1.202 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 647 | 195 | 0.698 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 367 | -184 | 1.503 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1201 | -285 | 1.237 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 296 | -113 | 1.380 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 354 | -164 | 1.463 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 250 | -140 | 1.563 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 395 | -167 | 1.423 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 192 | -74 | 1.383 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1505 | -339 | 1.225 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 159 | -122 | 1.770 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 230 | -82 | 1.357 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 291 | -124 | 1.426 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 289 | -80 | 1.276 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 166 | -71 | 1.430 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 239 | -89 | 1.373 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 613 | -139 | 1.226 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 268 | -174 | 1.647 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 208 | -120 | 1.575 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 926 | -279 | 1.302 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 266 | -142 | 1.534 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 405 | -181 | 1.446 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 214 | -148 | 1.693 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 426 | -151 | 1.355 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 120 | -98 | 1.823 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 155 | -127 | 1.820 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 234 | -154 | 1.658 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1103 | -331 | 1.300 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 72 | -23 | 1.327 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 383 | -83 | 1.217 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 172 | -72 | 1.420 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 147 | -55 | 1.377 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 412 | -134 | 1.324 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 203 | -51 | 1.253 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 414 | -85 | 1.204 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 355 | -126 | 1.355 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 187 | -79 | 1.424 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 439 | -151 | 1.345 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 247 | -86 | 1.350 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 134 | -53 | 1.396 |
| SiCl4 | Silane, tetrachloro- | 4 | T2 | 221 | 180 | -41 | 1.224 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 350 | -74 | 1.210 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 455 | -137 | 1.301 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 196 | -77 | 1.393 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 191 | -70 | 1.363 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 249 | -121 | 1.489 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 224 | -75 | 1.335 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 300 | -95 | 1.316 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 59 | -41 | 1.695 |
| O3 | Ozone | 2 | A1 | 705 | 555 | -150 | 1.271 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 306 | -142 | 1.465 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 742 | -368 | 1.495 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 678 | -268 | 1.395 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1314 | -304 | 1.232 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 204 | -61 | 1.297 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 157 | 94 | 0.400 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 142 | -66 | 1.462 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 420 | -115 | 1.274 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 427 | -98 | 1.230 |
| NaK | Sodium Potassium | 1 | Σ | 124 | 100 | -25 | 1.248 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 71 | -40 | 1.565 |
| C3 | carbon trimer | 3 | Πu | 63 | 150 | 87 | 0.423 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 296 | 108 | 0.635 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 983 | -344 | 1.350 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 381 | -86 | 1.225 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 685 | -143 | 1.209 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 595 | -144 | 1.243 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 454 | -127 | 1.278 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 196 | -85 | 1.436 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 496 | -184 | 1.371 |
| Si2 | Silicon diatomic | 1 | Σg | 511 | 407 | -104 | 1.256 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 336 | -72 | 1.215 |
| H2S2 | HSSH | 3 | A | 515 | 419 | -96 | 1.228 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 456 | -95 | 1.207 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 264 | -72 | 1.274 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 388 | -84 | 1.218 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 363 | -119 | 1.326 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 521 | -227 | 1.436 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 150 | -51 | 1.337 |
| SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 424 | -85 | 1.201 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 427 | -94 | 1.221 |
| DO | Hydroxyl-d | 1 | Σ | 2720 | 2297 | -423 | 1.184 |
| NH2- | amino anion | 1 | A1 | 3122 | 2583 | -539 | 1.209 |
| NH2- | amino anion | 3 | B2 | 3190 | 2624 | -566 | 1.216 |
| NH | Imidogen | 1 | Σ | 3283 | 2799 | -484 | 1.173 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1804 | -371 | 1.206 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1251 | -272 | 1.217 |
| CaF | Calcuium monofluoride | 1 | Σ | 581 | 392 | -189 | 1.483 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 433 | -103 | 1.238 |
| H3O+ | hydronium | 2 | A1 | 954 | 485 | -469 | 1.966 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2563 | -436 | 1.170 |
| SCl | sulfur monochloride | 1 | Σ | 575 | 453 | -122 | 1.269 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 1094 | -393 | 1.359 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 425 | -152 | 1.358 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 333 | -80 | 1.241 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 119 | -82 | 1.689 |
| BCl | boron monochloride | 1 | Σ | 840 | 657 | -184 | 1.280 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 953 | -214 | 1.224 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 273 | -107 | 1.392 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 473 | -206 | 1.435 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 553 | -173 | 1.312 |
| GeH2 | germylene | 2 | A1 | 916 | 1800 | 884 | 0.509 |
| GeH2 | germylene | 1 | A1 | 1856 | 892 | -964 | 2.082 |
| ClS2 | Sulfur chloride | 1 | A' | 662 | 487 | -175 | 1.360 |
| ClS2 | Sulfur chloride | 3 | A' | 196 | 153 | -43 | 1.279 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 363 | -87 | 1.241 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 632 | 317 | 0.498 |