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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
QCISD/3-21G
Calculated values were scaled by 0.9692.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CCl4 | Carbon tetrachloride | 1 | A1 | 459 | 375 | -84 | 1.223 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 373 | 114 | 0.694 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 547 | -110 | 1.201 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 363 | 163 | 0.550 |
| CHCl3 | Chloroform | 2 | A1 | 680 | 560 | -120 | 1.215 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 786 | -220 | 1.279 |
| CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 490 | -182 | 1.371 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 284 | -98 | 1.347 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 238 | -70 | 1.292 |
| CH3SOCH3 | Dimethyl sulfoxide | 22 | A" | 695 | 523 | -172 | 1.329 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 214 | -119 | 1.558 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 827 | -186 | 1.225 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 536 | -167 | 1.312 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 381 | -115 | 1.301 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 238 | -56 | 1.237 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 196 | -130 | 1.667 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 268 | -128 | 1.479 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 157 | -105 | 1.666 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 609 | -162 | 1.265 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 298 | -167 | 1.559 |
| CH3Cl | Methyl chloride | 3 | A1 | 732 | 596 | -136 | 1.228 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 962 | -233 | 1.242 |
| CH3CCH | propyne | 10 | E | 328 | 273 | -55 | 1.203 |
| CH2CHCl | Ethene, chloro- | 8 | A' | 720 | 597 | -123 | 1.205 |
| CH2Cl2 | Methylene chloride | 3 | A1 | 717 | 591 | -126 | 1.212 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 599 | -178 | 1.297 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 545 | -112 | 1.205 |
| CH3SCH3 | Dimethyl sulfide | 7 | A1 | 282 | 235 | -47 | 1.201 |
| C2H4O | Ethylene oxide | 15 | B2 | 892 | 736 | -156 | 1.212 |
| CH3COCl | Acetyl Chloride | 9 | A' | 445 | 363 | -82 | 1.227 |
| CCl2O | Phosgene | 2 | A1 | 567 | 426 | -141 | 1.331 |
| CCl2O | Phosgene | 5 | B2 | 849 | 671 | -178 | 1.265 |
| CCl2O | Phosgene | 6 | B2 | 440 | 362 | -78 | 1.214 |
| CHF2Cl | difluorochloromethane | 4 | A' | 812 | 671 | -141 | 1.210 |
| CHF2Cl | difluorochloromethane | 6 | A' | 413 | 333 | -80 | 1.241 |
| CHF2Cl | difluorochloromethane | 9 | A" | 366 | 305 | -61 | 1.201 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 294 | 154 | 0.477 |
| CBrCl3 | Methane, bromotrichloro- | 2 | A1 | 422 | 349 | -73 | 1.209 |
| CFCl3 | Trichloromonofluoromethane | 2 | A1 | 535 | 420 | -115 | 1.274 |
| CFCl3 | Trichloromonofluoromethane | 3 | A1 | 350 | 291 | -59 | 1.202 |
| CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 369 | -89 | 1.241 |
| CF2Cl2 | difluorodichloromethane | 7 | B1 | 437 | 359 | -78 | 1.216 |
| CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 358 | -88 | 1.247 |
| CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 378 | -98 | 1.260 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 517 | -115 | 1.222 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 101 | -35 | 1.341 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 445 | -109 | 1.245 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 302 | -75 | 1.250 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 90 | -98 | 2.090 |
| C2H2O2 | Ethanedial | 7 | Au | 127 | 190 | 63 | 0.667 |
| CH3OCHO | methyl formate | 11 | A' | 767 | 606 | -161 | 1.266 |
| CH3OCHO | methyl formate | 17 | A" | 332 | 169 | -163 | 1.961 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 30 | -100 | 4.267 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 8 | -129 | 16.642 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 541 | -126 | 1.232 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 116 | -138 | 2.183 |
| CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 4 | A1 | 711 | 590 | -121 | 1.205 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 11 | Bu | 828 | 681 | -147 | 1.216 |
| CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 703 | -222 | 1.316 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 351 | -70 | 1.201 |
| COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 403 | -98 | 1.242 |
| COFCl | Carbonic chloride fluoride | 5 | A' | 415 | 341 | -74 | 1.215 |
| C2H4S | Thiirane | 5 | A1 | 627 | 518 | -109 | 1.211 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | 72 | 24 | 0.664 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 97 | -143 | 2.466 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3392 | 792 | 0.767 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 260 | -68 | 1.262 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 802 | -182 | 1.227 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 633 | -182 | 1.287 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 607 | -138 | 1.228 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 107 | -55 | 1.513 |
| CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 290 | -81 | 1.281 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 809 | -209 | 1.259 |
| C3H6O | Oxetane | 18 | B1 | 90 | 67 | -22 | 1.331 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 928 | -300 | 1.323 |
| ClCN | chlorocyanogen | 2 | Σ | 744 | 603 | -141 | 1.233 |
| HCNO | fulminic acid | 3 | Σ | 1254 | 930 | -324 | 1.349 |
| HCNO | fulminic acid | 5 | Π | 224 | 458 | 234 | 0.489 |
| Zn(CH3)2 | dimethyl zinc | 11 | E' | 134 | -96 | -230 | -1.402 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 297 | 160 | 0.461 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 79 | -23 | 1.295 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 586 | -135 | 1.231 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 81 | -250 | 4.086 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 271 | -80 | 1.296 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 169 | -95 | 1.559 |
| CH2FCl | fluorochloromethane | 5 | A' | 760 | 608 | -152 | 1.250 |
| CH2FCl | fluorochloromethane | 6 | A' | 385 | 311 | -74 | 1.240 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 478 | -279 | 1.583 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 320 | -192 | 1.598 |
| CH3NO3 | Methyl nitrate | 16 | A" | 758 | 618 | -140 | 1.227 |
| CH3ONO | Methyl nitrite | 9 | A' | 627 | 518 | -109 | 1.210 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 92 | -94 | 2.031 |
| CH3SSCH3 | Disulfide, dimethyl | 10 | A | 509 | 388 | -121 | 1.313 |
| CH3SSCH3 | Disulfide, dimethyl | 11 | A | 240 | 185 | -55 | 1.297 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 73 | -44 | 1.595 |
| CH3SSCH3 | Disulfide, dimethyl | 23 | B | 274 | 217 | -57 | 1.265 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 81 | -27 | 1.340 |
| C4H6 | Cyclobutene | 7 | A1 | 1113 | 925 | -188 | 1.203 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | -92 | -287 | -2.126 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 454 | 197 | 0.565 |
| FCN | Cyanogen fluoride | 3 | Π | 451 | 361 | -90 | 1.250 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 225 | 81 | 0.639 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 338 | -118 | 1.350 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 111 | -60 | 1.535 |
| CCl2 | dichloromethylene | 1 | A1 | 730 | 542 | -188 | 1.347 |
| CCl2 | dichloromethylene | 2 | A1 | 335 | 250 | -85 | 1.342 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 540 | -218 | 1.403 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 434 | -94 | 1.217 |
| CH3 | Methyl radical | 2 | A2" | 606 | 437 | -170 | 1.388 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 466 | -150 | 1.321 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 394 | -131 | 1.331 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 259 | -88 | 1.341 |
| COHCl | Formyl chloride | 4 | A' | 739 | 593 | -146 | 1.247 |
| COHCl | Formyl chloride | 5 | A' | 457 | 361 | -96 | 1.266 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 889 | -247 | 1.278 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 129 | -135 | 2.048 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 93 | -265 | 3.854 |
| ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1359 | -441 | 1.325 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 992 | -277 | 1.279 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 397 | -147 | 1.371 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 278 | -107 | 1.383 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 277 | -111 | 1.401 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 353 | -186 | 1.526 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 1118 | -384 | 1.343 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 394 | -159 | 1.405 |
| H2CCCCH2 | Butatriene | 10 | B2g | 544 | 300 | -244 | 1.814 |
| H2CCCCH2 | Butatriene | 16 | B3g | 330 | 261 | -69 | 1.263 |
| CS | carbon monosulfide | 1 | Σ | 1285 | 1013 | -273 | 1.269 |
| CH3CO | Acetyl radical | 3 | A' | 1875 | 1506 | -369 | 1.245 |
| CCl3 | Trichloromethyl radical | 3 | E | 898 | 735 | -163 | 1.222 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2517 | -1222 | 1.485 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3123 | -615 | 1.197 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2647 | -466 | 1.176 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 441 | -132 | 1.299 |
| CCl | carbon monochloride | 1 | Σ | 877 | 575 | -302 | 1.526 |
| CCl+ | carbon monochloride cation | 1 | Σ | 1175 | 621 | -554 | 1.892 |
| SiH2Cl2 | dichlorosilane | 3 | A1 | 527 | 424 | -103 | 1.244 |
| SiH2Cl2 | dichlorosilane | 9 | B2 | 590 | 481 | -109 | 1.226 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 832 | -319 | 1.384 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 398 | -120 | 1.300 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 895 | -467 | 1.522 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 759 | -306 | 1.402 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 277 | -221 | 1.795 |
| SO3 | Sulfur trioxide | 3 | E' | 1391 | 965 | -426 | 1.441 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 379 | -151 | 1.400 |
| SeS- | selenium monosulfide anion | 1 | Σ | 469 | 360 | -109 | 1.303 |
| SeS | Selenium monosulfide | 1 | Σ | 556 | 342 | -213 | 1.624 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 569 | 236 | 0.585 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 564 | 246 | 0.564 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 189 | -44 | 1.231 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 658 | -403 | 1.611 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 461 | -254 | 1.550 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 285 | -264 | 1.929 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 792 | -523 | 1.661 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 314 | -275 | 1.875 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 210 | -195 | 1.928 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 66 | -207 | 4.152 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 461 | -1201 | 3.606 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -1511 | -1922 | -0.272 |
| HCl | Hydrogen chloride | 1 | Σ | 2991 | 2499 | -491 | 1.197 |
| HCl+ | hydrogen chloride cation | 1 | Σ | 2674 | 2189 | -485 | 1.222 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3567 | -571 | 1.160 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 666 | -166 | 1.249 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 409 | -139 | 1.340 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 351 | -70 | 1.201 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 263 | -116 | 1.442 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 159 | -65 | 1.407 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 388 | -170 | 1.440 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 360 | -146 | 1.404 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 192 | -96 | 1.499 |
| KH | Potassium hydride | 1 | Σ | 984 | 813 | -171 | 1.210 |
| HNO3 | Nitric acid | 4 | A' | 1325 | 1064 | -261 | 1.246 |
| HNO3 | Nitric acid | 7 | A' | 579 | 466 | -113 | 1.244 |
| HNO3 | Nitric acid | 8 | A" | 762 | 614 | -148 | 1.242 |
| PCl3 | Phosphorus trichloride | 1 | A1 | 504 | 377 | -127 | 1.335 |
| PCl3 | Phosphorus trichloride | 2 | A1 | 252 | 176 | -76 | 1.431 |
| PCl3 | Phosphorus trichloride | 3 | E | 482 | 387 | -95 | 1.246 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 134 | -64 | 1.479 |
| O2 | Oxygen diatomic | 1 | Σg | 1580 | 1281 | -299 | 1.234 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1220 | -686 | 1.562 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 397 | -163 | 1.411 |
| HNO2 | Nitrous acid | 2 | A' | 1700 | 1361 | -339 | 1.249 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 929 | -222 | 1.239 |
| HN3 | hydrogen azide | 6 | A" | 607 | 495 | -112 | 1.226 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 361 | -100 | 1.278 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 511 | -136 | 1.265 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 383 | -109 | 1.284 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 443 | -89 | 1.202 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 130 | -98 | 1.751 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1198 | -288 | 1.240 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 683 | -140 | 1.204 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 402 | -160 | 1.399 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 377 | -174 | 1.461 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 358 | -160 | 1.445 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 307 | -102 | 1.333 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 266 | -124 | 1.464 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 206 | -60 | 1.294 |
| KF | Potassium Fluoride | 1 | Σ | 428 | 340 | -88 | 1.258 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1341 | -503 | 1.375 |
| FNO3 | Fluorine nitrate | 1 | A' | 1759 | 1293 | -466 | 1.361 |
| FNO3 | Fluorine nitrate | 2 | A' | 1301 | 1057 | -244 | 1.231 |
| FNO3 | Fluorine nitrate | 8 | A" | 709 | 574 | -135 | 1.235 |
| FNO3 | Fluorine nitrate | 9 | A" | 152 | 108 | -44 | 1.405 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 253 | -59 | 1.234 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 200 | -81 | 1.403 |
| BrF5 | bromine pentafluoride | 9 | E | 237 | 187 | -50 | 1.266 |
| ClF | Chlorine monofluoride | 1 | Σ | 783 | 633 | -150 | 1.238 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 522 | -230 | 1.440 |
| ClF3 | Chlorine trifluoride | 2 | A1 | 529 | 347 | -182 | 1.526 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 209 | -119 | 1.572 |
| ClF3 | Chlorine trifluoride | 4 | B1 | 328 | 224 | -104 | 1.465 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 280 | -162 | 1.577 |
| HOCl | hypochlorous acid | 3 | A' | 724 | 598 | -126 | 1.211 |
| Cl2O | Dichlorine monoxide | 1 | A1 | 639 | 531 | -108 | 1.203 |
| Cl2O | Dichlorine monoxide | 2 | A1 | 296 | 239 | -57 | 1.240 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 775 | -430 | 1.554 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 398 | -179 | 1.448 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 238 | -170 | 1.711 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 106 | -112 | 2.062 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 145 | -137 | 1.938 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 394 | -192 | 1.488 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 210 | -178 | 1.846 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 901 | -533 | 1.591 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 195 | -167 | 1.859 |
| N2O | Nitrous oxide | 2 | Σ | 1285 | 941 | -344 | 1.365 |
| N2O | Nitrous oxide | 3 | Π | 589 | 443 | -146 | 1.329 |
| S2Cl2 | Disulfur dichloride | 1 | A | 546 | 371 | -175 | 1.472 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 357 | -109 | 1.307 |
| S2Cl2 | Disulfur dichloride | 3 | A | 202 | 131 | -71 | 1.543 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 60 | -35 | 1.589 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 374 | -87 | 1.233 |
| S2Cl2 | Disulfur dichloride | 6 | B | 244 | 159 | -85 | 1.530 |
| SiHCl3 | Trichlorosilane | 2 | A1 | 499 | 401 | -98 | 1.245 |
| SiHCl3 | Trichlorosilane | 3 | A1 | 254 | 206 | -48 | 1.230 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 270 | -79 | 1.293 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 200 | -57 | 1.284 |
| Cl3PO | Phosphoryl chloride | 1 | A1 | 1322 | 1050 | -272 | 1.259 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 330 | -151 | 1.457 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 182 | -84 | 1.464 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 422 | -168 | 1.398 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 237 | -96 | 1.404 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 131 | -56 | 1.431 |
| SiCl4 | Silane, tetrachloro- | 1 | A1 | 424 | 337 | -87 | 1.259 |
| PCl5 | Phosphorus pentachloride | 1 | A1' | 395 | 266 | -129 | 1.482 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 237 | -133 | 1.559 |
| PCl5 | Phosphorus pentachloride | 3 | A2" | 465 | 376 | -89 | 1.238 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 208 | -91 | 1.440 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 422 | -170 | 1.403 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 183 | -90 | 1.494 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 51 | -49 | 1.943 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 178 | -83 | 1.464 |
| HBr+ | hydrogen bromide cation | 1 | Σ | 2442 | 1948 | -494 | 1.253 |
| GeCl2 | Germanium dichloride | 2 | A1 | 160 | 131 | -29 | 1.226 |
| NO- | nitric oxide anion | 1 | Σ | 1363 | 1010 | -353 | 1.349 |
| NO | Nitric oxide | 1 | Σ | 1904 | 1449 | -455 | 1.314 |
| NO+ | nitric oxide cation | 1 | Σ | 2377 | 1965 | -412 | 1.210 |
| NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 986 | -332 | 1.337 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 665 | -953 | 2.435 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 188 | -77 | 1.411 |
| N2O3 | Dinitrogen trioxide | 1 | A' | 1832 | 1326 | -506 | 1.382 |
| N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1245 | -407 | 1.327 |
| N2O3 | Dinitrogen trioxide | 3 | A' | 1305 | 1047 | -258 | 1.246 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 146 | 83 | 0.431 |
| SCl2 | Sulfur dichloride | 1 | A1 | 525 | 379 | -146 | 1.385 |
| SCl2 | Sulfur dichloride | 2 | A1 | 208 | 133 | -75 | 1.565 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 392 | -143 | 1.364 |
| MgS | magnesium sulfide | 1 | Σ | 529 | 439 | -90 | 1.205 |
| NS | Mononitrogen monosulfide | 1 | Σ | 1219 | 917 | -301 | 1.329 |
| NS+ | nitrogen sulfide cation | 1 | Σ | 1415 | 1106 | -309 | 1.279 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 53 | -58 | 2.097 |
| MgOH | magnesium hydroxide | 3 | Π | 188 | 305 | 117 | 0.617 |
| PO2 | Phosphorus dioxide | 1 | A1 | 1076 | 819 | -257 | 1.314 |
| PO2 | Phosphorus dioxide | 3 | B2 | 1328 | 695 | -632 | 1.910 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 599 | 246 | 0.589 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 399 | -210 | 1.528 |
| P2 | Phosphorus diatomic | 1 | Σg | 781 | 611 | -170 | 1.277 |
| P4 | Phosphorus tetramer | 1 | A1 | 601 | 462 | -138 | 1.300 |
| P4 | Phosphorus tetramer | 2 | E | 361 | 269 | -92 | 1.340 |
| P4 | Phosphorus tetramer | 3 | T2 | 467 | 342 | -125 | 1.365 |
| Se2 | Selenium diatomic | 1 | Σg | 385 | 305 | -80 | 1.263 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 580 | -248 | 1.428 |
| AlS | Aluminum sulfide | 1 | Σ | 617 | 508 | -109 | 1.215 |
| PS | phosphorus sulfide | 1 | Σ | 739 | 502 | -237 | 1.472 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 564 | -281 | 1.498 |
| SiS | silicon monosulfide | 1 | Σ | 750 | 573 | -177 | 1.309 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 426 | -168 | 1.396 |
| S3 | Sulfur trimer | 1 | A1 | 581 | 398 | -183 | 1.458 |
| S3 | Sulfur trimer | 2 | A1 | 281 | 167 | -114 | 1.681 |
| S3 | Sulfur trimer | 3 | B2 | 680 | 180 | -500 | 3.775 |
| SeO | Selenium monoxide | 1 | Σ | 915 | 630 | -285 | 1.453 |
| ClNO2 | Nitryl chloride | 1 | A1 | 1267 | 1023 | -244 | 1.238 |
| ClNO2 | Nitryl chloride | 4 | B1 | 652 | 528 | -124 | 1.235 |
| ClNO2 | Nitryl chloride | 5 | B2 | 1684 | 1223 | -461 | 1.377 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 319 | -89 | 1.281 |
| H2S2 | HSSH | 3 | A | 515 | 382 | -133 | 1.348 |
| H2S2 | HSSH | 4 | A | 417 | 299 | -118 | 1.396 |
| SiH3Cl | chlorosilane | 3 | A1 | 551 | 434 | -117 | 1.269 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 376 | -106 | 1.281 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1471 | -470 | 1.320 |
| SiCl2 | Dichlorosilylene | 1 | A1 | 522 | 404 | -118 | 1.291 |
| SiCl2 | Dichlorosilylene | 2 | A1 | 201 | 151 | -49 | 1.326 |
| SiCl2 | Dichlorosilylene | 3 | B2 | 509 | 405 | -104 | 1.257 |
| DO | Hydroxyl-d | 1 | Σ | 2720 | 2274 | -447 | 1.196 |
| AlCl | Aluminum monochloride | 1 | Σ | 482 | 399 | -82 | 1.206 |
| DOCl | Hypochlorous acid-d | 3 | A' | 723 | 595 | -128 | 1.216 |
| NH2- | amino anion | 1 | A1 | 3122 | 2498 | -623 | 1.250 |
| NH2- | amino anion | 3 | B2 | 3190 | 2534 | -656 | 1.259 |
| NH | Imidogen | 1 | Σ | 3283 | 2747 | -535 | 1.195 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1618 | -557 | 1.345 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1158 | -365 | 1.315 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 290 | -65 | 1.223 |
| HPO | HPO | 2 | A' | 1188 | 975 | -213 | 1.218 |
| CaF | Calcuium monofluoride | 1 | Σ | 581 | 468 | -113 | 1.241 |
| SO | Sulfur monoxide | 1 | Σ | 1151 | 678 | -473 | 1.698 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 1029 | -331 | 1.322 |
| SH | Mercapto radical | 1 | Σ | 2696 | 2247 | -449 | 1.200 |
| SiCl | Clorosilylidyne | 1 | Σ | 536 | 403 | -132 | 1.328 |
| NF | nitrogen fluoride | 1 | Σ | 1141 | 941 | -201 | 1.213 |
| AlH+ | aluminum monohydride cation | 1 | Σ | 1620 | 1328 | -292 | 1.220 |
| H3O+ | hydronium | 2 | A1 | 954 | 275 | -680 | 3.475 |
| HNO | Nitrosyl hydride | 3 | A' | 1501 | 1191 | -310 | 1.261 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2586 | -412 | 1.159 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 1018 | -215 | 1.211 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 1125 | -280 | 1.249 |
| CaH | Calcium monohydride | 1 | Σ | 1298 | 1051 | -248 | 1.236 |
| ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1266 | -471 | 1.372 |
| ClONO2 | Chlorine nitrate | 2 | A' | 1293 | 1041 | -252 | 1.242 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 222 | -51 | 1.231 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 580 | -131 | 1.225 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 91 | -33 | 1.367 |
| ClO | Monochlorine monoxide | 1 | Σ | 854 | 640 | -213 | 1.333 |
| SCl | sulfur monochloride | 1 | Σ | 575 | 413 | -162 | 1.391 |
| CaCl | calcium monochloride | 1 | Σ | 368 | 297 | -71 | 1.238 |
| N2H2 | trans-diazine | 3 | Ag | 1529 | 1251 | -278 | 1.222 |
| BrO | Bromine monoxide | 1 | Σ | 726 | 576 | -150 | 1.259 |
| SCN | thiocyanato radical | 2 | Σ | 762 | 620 | -142 | 1.230 |
| CSe | Carbon monoselenide | 1 | Σ | 1035 | 818 | -217 | 1.265 |
| PCl | phosphorus chloride | 1 | Σ | 577 | 380 | -197 | 1.517 |
| SiCl3 | trichlorosilyl radical | 1 | A1 | 470 | 367 | -103 | 1.281 |
| SiCl3 | trichlorosilyl radical | 3 | E | 582 | 473 | -109 | 1.230 |
| BCl | boron monochloride | 1 | Σ | 840 | 603 | -237 | 1.392 |
| SSO | Disulfur monoxide | 1 | A' | 1166 | 919 | -248 | 1.270 |
| SSO | Disulfur monoxide | 2 | A' | 679 | 524 | -155 | 1.295 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 227 | -153 | 1.677 |
| OBrO | OBrO | 1 | A1 | 799 | 485 | -314 | 1.648 |
| OBrO | OBrO | 2 | A1 | 312 | 207 | -105 | 1.506 |
| OBrO | OBrO | 3 | B2 | 849 | 512 | -336 | 1.657 |
| BrOBr | Bromine oxide | 1 | A1 | 533 | 443 | -90 | 1.202 |
| S2 | Sulfur diatomic | 1 | Σg | 726 | 507 | -219 | 1.432 |
| GeH2 | germylene | 1 | A1 | 1856 | 850 | -1006 | 2.183 |
| GeH2 | germylene | 2 | A1 | 916 | 1701 | 785 | 0.539 |
| H3+ | hydrogen trimer cation | 1 | A1' | 3178 | 3580 | 402 | 0.888 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 284 | 233 | 0.180 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 610 | 295 | 0.517 |
| BrONO | Bromine nitrite | 1 | A' | 1723 | 1324 | -399 | 1.301 |