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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
MP2FC/STO-3G
Calculated values were scaled by 0.8719.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 13 | A' | 513 | 419 | -94 | 1.225 |
| CH3CONH2 | Acetamide | 19 | A | 427 | 348 | -79 | 1.227 |
| HCOOH | Formic acid | 7 | A' | 625 | 499 | -126 | 1.252 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 461 | -196 | 1.424 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 68 | -25 | 1.369 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 356 | 156 | 0.562 |
| CH3COCH3 | Acetone | 24 | B2 | 530 | 441 | -89 | 1.201 |
| CH3COCH3 | Acetone | 8 | A1 | 385 | 319 | -66 | 1.206 |
| CH3SOCH3 | Dimethyl sulfoxide | 12 | A' | 308 | 243 | -65 | 1.270 |
| CH3SOCH3 | Dimethyl sulfoxide | 23 | A" | 333 | 228 | -105 | 1.459 |
| CH3SOCH3 | Dimethyl sulfoxide | 9 | A' | 1006 | 687 | -319 | 1.463 |
| CH3SOCH3 | Dimethyl sulfoxide | 11 | A' | 382 | 289 | -93 | 1.321 |
| CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 445 | -227 | 1.510 |
| C2H6O2S | Dimethyl sulfone | 5 | A1 | 1121 | 931 | -190 | 1.205 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 184 | -142 | 1.767 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 110 | -152 | 2.389 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 248 | -148 | 1.599 |
| C2H6O2S | Dimethyl sulfone | 27 | B2 | 465 | 232 | -233 | 2.001 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 450 | -253 | 1.562 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 185 | -109 | 1.592 |
| C2H6O2S | Dimethyl sulfone | 17 | B1 | 1269 | 910 | -359 | 1.395 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 613 | -158 | 1.257 |
| C2H6O2S | Dimethyl sulfone | 6 | A1 | 1013 | 591 | -422 | 1.714 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 255 | -241 | 1.942 |
| C2H6O2S | Dimethyl sulfone | 18 | B1 | 986 | 543 | -443 | 1.816 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 11 | E | 351 | 292 | -59 | 1.204 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 925 | -270 | 1.292 |
| HCN | Hydrogen cyanide | 2 | Σ | 2089 | 1657 | -432 | 1.261 |
| CH3CH2Cl | Ethyl chloride | 18 | A" | 251 | 206 | -45 | 1.217 |
| CH3CN | Acetonitrile | 2 | A1 | 2267 | 1860 | -407 | 1.219 |
| CH2F2 | Methane, difluoro- | 4 | A1 | 529 | 440 | -88 | 1.201 |
| HNCO | Isocyanic acid | 3 | A' | 1327 | 1080 | -247 | 1.229 |
| HNCO | Isocyanic acid | 5 | A' | 577 | 424 | -153 | 1.360 |
| HNCO | Isocyanic acid | 6 | A" | 656 | 466 | -190 | 1.408 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 198 | -78 | 1.396 |
| CH2CCl2 | Ethene, 1,1-dichloro- | 5 | A1 | 299 | 249 | -50 | 1.203 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 120 | -46 | 1.387 |
| CH3COCl | Acetyl Chloride | 10 | A' | 348 | 284 | -64 | 1.226 |
| CH3COCl | Acetyl Chloride | 14 | A" | 518 | 424 | -94 | 1.221 |
| CH2CF2 | Ethene, 1,1-difluoro- | 12 | B2 | 438 | 362 | -76 | 1.209 |
| CH2CF2 | Ethene, 1,1-difluoro- | 5 | A1 | 550 | 435 | -115 | 1.265 |
| CCl2O | Phosgene | 4 | B1 | 580 | 448 | -132 | 1.294 |
| CHF2Cl | difluorochloromethane | 9 | A" | 366 | 298 | -68 | 1.228 |
| CHF2Cl | difluorochloromethane | 5 | A' | 596 | 497 | -100 | 1.201 |
| CHF3 | Methane, trifluoro- | 3 | A1 | 700 | 565 | -135 | 1.238 |
| CHF3 | Methane, trifluoro- | 6 | E | 507 | 401 | -106 | 1.265 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 310 | 170 | 0.451 |
| CF3Br | Bromotrifluoromethane | 2 | A1 | 760 | 633 | -127 | 1.201 |
| CF3Br | Bromotrifluoromethane | 5 | E | 547 | 434 | -113 | 1.261 |
| CFCl3 | Trichloromonofluoromethane | 6 | E | 241 | 200 | -41 | 1.208 |
| CFCl3 | Trichloromonofluoromethane | 3 | A1 | 350 | 287 | -63 | 1.220 |
| CF2Cl2 | difluorodichloromethane | 3 | A1 | 458 | 381 | -77 | 1.204 |
| CF2Cl2 | difluorodichloromethane | 9 | B2 | 446 | 352 | -94 | 1.266 |
| CF2Cl2 | difluorodichloromethane | 4 | A1 | 262 | 210 | -52 | 1.250 |
| CF2Cl2 | difluorodichloromethane | 5 | A2 | 322 | 255 | -67 | 1.260 |
| CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 388 | -88 | 1.227 |
| CF3Cl | Methane, chlorotrifluoro- | 5 | E | 563 | 440 | -123 | 1.279 |
| CF3Cl | Methane, chlorotrifluoro- | 6 | E | 350 | 272 | -78 | 1.288 |
| CF4 | Carbon tetrafluoride | 2 | E | 435 | 331 | -104 | 1.314 |
| CF4 | Carbon tetrafluoride | 4 | T2 | 631 | 483 | -148 | 1.307 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 480 | -152 | 1.318 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 31 | A" | 351 | 290 | -61 | 1.212 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 17 | A' | 395 | 310 | -85 | 1.273 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 27 | A | 108 | 86 | -22 | 1.257 |
| CH2ClCHClCH3 | Propane, 1,2-dichloro- | 25 | A | 250 | 203 | -47 | 1.234 |
| CH3COCH2CH3 | 2-Butanone | 33 | A" | 87 | 49 | -38 | 1.760 |
| CH3COCH2CH3 | 2-Butanone | 19 | A' | 413 | 339 | -74 | 1.218 |
| CH3COCH2CH3 | 2-Butanone | 20 | A' | 260 | 198 | -62 | 1.310 |
| CH3COCH2CH3 | 2-Butanone | 31 | A" | 201 | 166 | -35 | 1.212 |
| CHClCCl2 | Trichloroethylene | 9 | A' | 178 | 138 | -40 | 1.289 |
| CHClCCl2 | Trichloroethylene | 8 | A' | 277 | 229 | -48 | 1.211 |
| CH3COOCH3 | methyl acetate | 17 | A' | 303 | 247 | -56 | 1.225 |
| CH3COOCH3 | methyl acetate | 24 | A" | 607 | 478 | -129 | 1.271 |
| CH3COOCH3 | methyl acetate | 25 | A" | 187 | 153 | -34 | 1.224 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 63 | -47 | 1.750 |
| CH3COOCH3 | methyl acetate | 16 | A' | 429 | 356 | -73 | 1.204 |
| C6H5NO2 | Nitrobenzene | 36 | B2 | 265 | 169 | -96 | 1.564 |
| C6H5NO2 | Nitrobenzene | 11 | A1 | 851 | 707 | -144 | 1.203 |
| C6H5NO2 | Nitrobenzene | 13 | A1 | 399 | 321 | -78 | 1.242 |
| C6H5NO2 | Nitrobenzene | 35 | B2 | 531 | 428 | -103 | 1.241 |
| C6H5NO2 | Nitrobenzene | 12 | A1 | 680 | 564 | -116 | 1.205 |
| C6H5NO2 | Nitrobenzene | 22 | B1 | 675 | 529 | -146 | 1.276 |
| C6H5CN | phenyl cyanide | 4 | A1 | 2242 | 1827 | -415 | 1.227 |
| C6H5CN | phenyl cyanide | 33 | B2 | 167 | 138 | -29 | 1.214 |
| C6H5CHO | benzaldehyde | 25 | A' | 224 | 169 | -55 | 1.326 |
| C6H4O2 | parabenzoquinone | 22 | B2u | 408 | 338 | -70 | 1.207 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 72 | -36 | 1.507 |
| CH2CHCHCH2 | 1,3-Butadiene | 13 | Au | 162 | 130 | -32 | 1.247 |
| CH2CHCHO | Acrolein | 18 | A" | 157 | 129 | -28 | 1.219 |
| CH2ClCH2Cl | Ethane, 1,2-dichloro- | 10 | Au | 123 | 88 | -35 | 1.398 |
| C3H3N | acrylonitrile | 4 | A' | 2239 | 1830 | -409 | 1.223 |
| C3H3N | acrylonitrile | 11 | A' | 242 | 196 | -46 | 1.233 |
| C3H3N | acrylonitrile | 15 | A" | 362 | 279 | -83 | 1.296 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 299 | -78 | 1.261 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 76 | -112 | 2.471 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 389 | -165 | 1.424 |
| CH3OCHO | methyl formate | 17 | A" | 332 | 274 | -58 | 1.210 |
| CH3OCHO | methyl formate | 16 | A" | 1032 | 837 | -195 | 1.232 |
| C5H12 | Pentane | 23 | A2 | 131 | 95 | -36 | 1.374 |
| CH3CH2CH2CN | Butanenitrile | 16 | A' | 551 | 455 | -96 | 1.210 |
| CH3CH2CH2CN | Butanenitrile | 5 | A' | 2263 | 1848 | -415 | 1.224 |
| C3H2N2 | Malononitrile | 12 | B2 | 2275 | 1839 | -436 | 1.237 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 123 | -44 | 1.356 |
| C3H2N2 | Malononitrile | 8 | A2 | 367 | 299 | -68 | 1.226 |
| C3H2N2 | Malononitrile | 2 | A1 | 2275 | 1833 | -442 | 1.241 |
| C4H5N | Pyrrole | 16 | B1 | 475 | 347 | -128 | 1.368 |
| C4H4N2 | Succinonitrile | 19 | Bu | 2255 | 1846 | -409 | 1.222 |
| C4H4N2 | Succinonitrile | 17 | Bg | 387 | 291 | -96 | 1.331 |
| C4H4N2 | Succinonitrile | 2 | Ag | 2254 | 1843 | -411 | 1.223 |
| C6H12 | Cyclohexane | 32 | Eu | 248 | 201 | -47 | 1.231 |
| C5H11N | Piperidine | 45 | A" | 254 | 208 | -46 | 1.220 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 21 | B1 | 196 | 149 | -47 | 1.320 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 131 | -62 | 1.479 |
| C2F4 | Tetrafluoroethylene | 6 | B1u | 558 | 442 | -116 | 1.263 |
| C2F4 | Tetrafluoroethylene | 9 | B2u | 218 | 153 | -65 | 1.428 |
| C2F4 | Tetrafluoroethylene | 7 | B2g | 508 | 371 | -137 | 1.370 |
| C2F4 | Tetrafluoroethylene | 3 | Ag | 394 | 313 | -81 | 1.259 |
| CH3CH2CHO | Propanal | 15 | A' | 271 | 210 | -61 | 1.290 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 85 | -50 | 1.589 |
| C4H8O2 | 1,4-Dioxane | 10 | Ag | 424 | 353 | -71 | 1.201 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 198 | -90 | 1.457 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 417 | -250 | 1.599 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 91 | -19 | 1.203 |
| C2Cl4 | Tetrachloroethylene | 3 | Ag | 237 | 191 | -46 | 1.240 |
| C2Cl4 | Tetrachloroethylene | 7 | B2g | 512 | 425 | -87 | 1.206 |
| C2Cl4 | Tetrachloroethylene | 9 | B2u | 176 | 140 | -36 | 1.261 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 64 | -190 | 3.946 |
| CHClCHCl | Ethene, 1,2-dichloro-, (Z)- | 5 | A1 | 173 | 138 | -35 | 1.249 |
| CHClCHCl | Ethene, 1,2-dichloro-, (E)- | 12 | Bu | 250 | 200 | -50 | 1.252 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 92 | -107 | 2.169 |
| C3H4N2 | 1H-Pyrazole | 21 | A" | 516 | 349 | -167 | 1.480 |
| C3H3NO | Isoxazole | 5 | A' | 1560 | 1296 | -264 | 1.203 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 809 | -224 | 1.276 |
| C3H3NO | Isoxazole | 7 | A' | 1373 | 1122 | -251 | 1.223 |
| C3H4N2 | 1H-Imidazole | 21 | A" | 539 | 379 | -160 | 1.422 |
| C2H3N3 | 1H-1,2,4-Triazole | 14 | A" | 990 | 766 | -224 | 1.292 |
| C2H3N3 | 1H-1,2,4-Triazole | 7 | A' | 1390 | 1150 | -240 | 1.209 |
| C2H3N3 | 1H-1,2,4-Triazole | 18 | A" | 640 | 376 | -264 | 1.700 |
| C2H3N3 | 1H-1,2,4-Triazole | 15 | A" | 885 | 720 | -165 | 1.228 |
| C2H3N3 | 1H-1,2,4-Triazole | 6 | A' | 1473 | 1222 | -251 | 1.205 |
| CH2N4 | 1H-Tetrazole | 15 | A" | 578 | 386 | -192 | 1.499 |
| CH2N4 | 1H-Tetrazole | 12 | A" | 906 | 726 | -180 | 1.248 |
| C2H4O3 | trioxolane124 | 11 | A | 352 | 288 | -64 | 1.222 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 100 | -93 | 1.928 |
| C4H4N2 | Pyridazine | 13 | A2 | 421 | 326 | -95 | 1.291 |
| C4H4N2 | Pyridazine | 8 | A1 | 964 | 785 | -179 | 1.227 |
| C4H4N2 | 1,3-Diazine | 23 | B2 | 1071 | 863 | -208 | 1.241 |
| C4H4N2 | Pyrazine | 18 | B2u | 1063 | 858 | -205 | 1.238 |
| C3H3N3 | 1,3,5-Triazine | 5 | A2' | 1068 | 728 | -340 | 1.467 |
| C3H3N3 | 1,3,5-Triazine | 6 | A2" | 925 | 757 | -168 | 1.221 |
| N2H4 | Hydrazine | 7 | A | 377 | 302 | -74 | 1.246 |
| C2H5F | fluoroethane | 18 | A" | 243 | 185 | -58 | 1.314 |
| COFCl | Carbonic chloride fluoride | 6 | A" | 667 | 498 | -169 | 1.338 |
| COFCl | Carbonic chloride fluoride | 4 | A' | 501 | 406 | -95 | 1.233 |
| COFCl | Carbonic chloride fluoride | 3 | A' | 776 | 639 | -137 | 1.215 |
| COFCl | Carbonic chloride fluoride | 5 | A' | 415 | 325 | -90 | 1.276 |
| CF2O | Carbonic difluoride | 3 | A1 | 584 | 442 | -142 | 1.322 |
| CF2O | Carbonic difluoride | 4 | B1 | 774 | 549 | -225 | 1.409 |
| CF2O | Carbonic difluoride | 6 | B2 | 626 | 478 | -148 | 1.309 |
| CF3CN | Acetonitrile, trifluoro- | 8 | E | 196 | 148 | -48 | 1.320 |
| CF3CN | Acetonitrile, trifluoro- | 1 | A1 | 2275 | 1767 | -508 | 1.287 |
| CF3CN | Acetonitrile, trifluoro- | 7 | E | 463 | 369 | -94 | 1.255 |
| CF3CN | Acetonitrile, trifluoro- | 4 | A1 | 522 | 411 | -111 | 1.271 |
| NH2CN | cyanamide | 5 | A' | 408 | 781 | 373 | 0.522 |
| NH2CN | cyanamide | 6 | A' | 487 | 336 | -151 | 1.451 |
| NH2CN | cyanamide | 9 | A" | 435 | 331 | -104 | 1.316 |
| HOCN | cyanic acid | 4 | A' | 1082 | 859 | -223 | 1.259 |
| HOCN | cyanic acid | 2 | A' | 2302 | 1892 | -410 | 1.217 |
| HOCN | cyanic acid | 5 | A' | 460 | 345 | -115 | 1.335 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 11 | E | 540 | 432 | -108 | 1.250 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 5 | A1 | 606 | 481 | -125 | 1.259 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 6 | A2 | 225 | 117 | -108 | 1.929 |
| CH3CF3 | Ethane, 1,1,1-trifluoro- | 12 | E | 365 | 295 | -70 | 1.235 |
| C4H6O2 | 2,3-Butanedione | 10 | Ag | 369 | 291 | -78 | 1.266 |
| C4H6O2 | 2,3-Butanedione | 30 | Bu | 250 | 171 | -79 | 1.466 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 79 | -161 | 3.048 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 462 | -152 | 1.330 |
| C2N2 | Cyanogen | 5 | Πu | 234 | 195 | -39 | 1.201 |
| C2N2 | Cyanogen | 2 | Σg | 846 | 691 | -155 | 1.225 |
| C2N2 | Cyanogen | 3 | Σu | 2158 | 1645 | -513 | 1.312 |
| C2N2 | Cyanogen | 1 | Σg | 2330 | 1862 | -468 | 1.252 |
| CH2CO | Ketene | 6 | B1 | 528 | 366 | -162 | 1.443 |
| CH2CO | Ketene | 9 | B2 | 433 | 344 | -89 | 1.260 |
| OCS | Carbonyl sulfide | 3 | Π | 520 | 386 | -134 | 1.346 |
| C3H6O | Oxetane | 12 | A2 | 986 | 787 | -199 | 1.253 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 112 | 51 | 0.544 |
| C3O2 | Carbon suboxide | 5 | Πg | 573 | 440 | -133 | 1.302 |
| C3O2 | Carbon suboxide | 6 | Πu | 550 | 401 | -149 | 1.372 |
| ClCN | chlorocyanogen | 1 | Σ | 2216 | 1772 | -444 | 1.250 |
| ClCN | chlorocyanogen | 3 | Π | 378 | 294 | -84 | 1.284 |
| ClCN | chlorocyanogen | 2 | Σ | 744 | 613 | -131 | 1.214 |
| C6H4F2 | 1,4-difluorobenzene | 19 | B2u | 1633 | 1325 | -308 | 1.233 |
| C6H4F2 | 1,4-difluorobenzene | 20 | B2u | 1306 | 1059 | -247 | 1.233 |
| CH3COF | Acetyl fluoride | 9 | A' | 598 | 490 | -108 | 1.220 |
| CH3COF | Acetyl fluoride | 15 | A" | 123 | 84 | -39 | 1.473 |
| CH3COF | Acetyl fluoride | 10 | A' | 420 | 342 | -78 | 1.227 |
| CH3COF | Acetyl fluoride | 14 | A" | 567 | 465 | -102 | 1.219 |
| CH2CHCHClCH3 | 1-Butene, 3-chloro- | 30 | A | 92 | 74 | -18 | 1.238 |
| CH2CHCHClCH3 | 1-Butene, 3-chloro- | 29 | A | 245 | 204 | -41 | 1.204 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 558 | -163 | 1.292 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 77 | -254 | 4.313 |
| C5H8 | 1,4-Pentadiene | 15 | A | 421 | 331 | -90 | 1.271 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 66 | -36 | 1.535 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 263 | 126 | 0.520 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 119 | -145 | 2.213 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 240 | -111 | 1.461 |
| C6H10 | 1,5-Hexadiene | 20 | Au | 649 | 524 | -125 | 1.239 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 332 | -180 | 1.541 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 437 | -320 | 1.734 |
| C5H8 | 1,2-Butadiene, 3-methyl- | 33 | B2 | 187 | 155 | -32 | 1.204 |
| CH3NO3 | Methyl nitrate | 11 | A' | 578 | 435 | -143 | 1.330 |
| CH3NO3 | Methyl nitrate | 10 | A' | 657 | 519 | -138 | 1.265 |
| CH3NO3 | Methyl nitrate | 12 | A' | 340 | 281 | -59 | 1.208 |
| CH3NO3 | Methyl nitrate | 16 | A" | 758 | 479 | -279 | 1.583 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 77 | -40 | 1.517 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 71 | -37 | 1.529 |
| CO | Carbon monoxide | 1 | Σ | 2170 | 1751 | -418 | 1.239 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2857 | 1496 | 0.476 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1192 | 534 | 0.552 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2932 | 1423 | 0.515 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2928 | 1448 | 0.505 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 130 | -140 | 2.070 |
| C4H2N2 | Fumaronitrile | 14 | Bu | 2243 | 1819 | -424 | 1.233 |
| C4H2N2 | Fumaronitrile | 2 | Ag | 2230 | 1817 | -413 | 1.227 |
| C4H2N2 | Fumaronitrile | 7 | Ag | 261 | 211 | -50 | 1.236 |
| C4H2N2 | Fumaronitrile | 12 | Bg | 383 | 305 | -78 | 1.255 |
| C4H2N2 | Fumaronitrile | 18 | Bu | 148 | 112 | -36 | 1.316 |
| C3H7N | Cyclopropylamine | 27 | A" | 254 | 209 | -45 | 1.217 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 36 | Bu | 170 | 130 | -40 | 1.307 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 24 | Bg | 217 | 167 | -50 | 1.298 |
| C6H8 | 1,3,5-Hexatriene, (E)- | 35 | Bu | 590 | 478 | -112 | 1.235 |
| C4N2 | 2-Butynedinitrile | 3 | Σg | 692 | 500 | -192 | 1.385 |
| C4N2 | 2-Butynedinitrile | 2 | Σg | 2119 | 1700 | -419 | 1.246 |
| C4N2 | 2-Butynedinitrile | 4 | Σu | 2241 | 1795 | -446 | 1.249 |
| C4N2 | 2-Butynedinitrile | 5 | Σu | 1154 | 944 | -210 | 1.222 |
| CaO | Calcium monoxide | 1 | Σ | 732 | 251 | -481 | 2.919 |
| GeO2 | Germanium dioxide | 3 | Πu | 196 | 103 | -93 | 1.905 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 707 | 451 | 0.363 |
| FCN | Cyanogen fluoride | 3 | Π | 451 | 336 | -115 | 1.342 |
| FCN | Cyanogen fluoride | 1 | Σ | 2317 | 1857 | -460 | 1.248 |
| Si2H6 | disilane | 4 | A1u | 131 | 93 | -38 | 1.411 |
| OCSe | Carbonyl selenide | 3 | Π | 463 | 379 | -84 | 1.221 |
| C5H10 | Cyclopropane, 1,1-dimethyl- | 39 | B2 | 392 | 323 | -69 | 1.213 |
| C6H5O | phenoxy radical | 30 | B2 | 446 | 367 | -79 | 1.214 |
| C6H5O | phenoxy radical | 6 | A1 | 1397 | 1133 | -264 | 1.233 |
| C2H | Ethynyl radical | 3 | Π | 372 | 850 | 478 | 0.437 |
| CF3 | Trifluoromethyl radical | 2 | A1 | 701 | 546 | -155 | 1.285 |
| CF3 | Trifluoromethyl radical | 4 | E | 509 | 409 | -100 | 1.244 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 97 | -77 | 1.798 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 212 | -135 | 1.633 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 551 | -223 | 1.405 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 362 | -253 | 1.700 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 302 | -223 | 1.739 |
| COHCl | Formyl chloride | 6 | A" | 932 | 773 | -159 | 1.206 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 446 | 212 | 0.524 |
| CH2OH | Hydroxymethyl radical | 8 | A | 482 | 781 | 299 | 0.617 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 78 | -280 | 4.591 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 817 | -319 | 1.390 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 125 | -139 | 2.112 |
| ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1321 | -479 | 1.362 |
| SO2F2 | Sulfuryl fluoride | 1 | A1 | 1269 | 788 | -481 | 1.610 |
| SO2F2 | Sulfuryl fluoride | 3 | A1 | 544 | 262 | -282 | 2.076 |
| SO2F2 | Sulfuryl fluoride | 6 | B1 | 885 | 609 | -276 | 1.453 |
| SO2F2 | Sulfuryl fluoride | 9 | B2 | 553 | 275 | -278 | 2.007 |
| SO2F2 | Sulfuryl fluoride | 4 | A1 | 385 | 196 | -189 | 1.967 |
| SO2F2 | Sulfuryl fluoride | 2 | A1 | 848 | 591 | -257 | 1.435 |
| SO2F2 | Sulfuryl fluoride | 5 | A2 | 388 | 194 | -194 | 2.005 |
| SO2F2 | Sulfuryl fluoride | 7 | B1 | 539 | 231 | -308 | 2.335 |
| SO2F2 | Sulfuryl fluoride | 8 | B2 | 1502 | 840 | -662 | 1.788 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2590 | -1148 | 1.443 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3329 | -409 | 1.123 |
| CHOCHCHCH3 | 2-Butenal | 25 | A" | 295 | 240 | -55 | 1.230 |
| CHOCHCHCH3 | 2-Butenal | 18 | A' | 230 | 178 | -52 | 1.289 |
| CH2CHO | Vinyloxy radical | 7 | A' | 1143 | 945 | -198 | 1.209 |
| C4H5N | Cyclopropanecarbonitrile | 14 | A' | 222 | 182 | -40 | 1.222 |
| C4H5N | Cyclopropanecarbonitrile | 4 | A' | 2264 | 1850 | -414 | 1.224 |
| C4H5N | Cyclopropanecarbonitrile | 24 | A" | 222 | 183 | -39 | 1.214 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 276 | -84 | 1.303 |
| SeO2 | Selenium dioxide | 2 | A1 | 373 | 306 | -67 | 1.219 |
| SeO2 | Selenium dioxide | 3 | B2 | 966 | 1838 | 872 | 0.525 |
| SO2 | Sulfur dioxide | 3 | B2 | 1362 | 1785 | 423 | 0.763 |
| SO2 | Sulfur dioxide | 1 | A1 | 1151 | 915 | -236 | 1.258 |
| SO2 | Sulfur dioxide | 2 | A1 | 518 | 386 | -132 | 1.341 |
| SO3 | Sulfur trioxide | 1 | A1' | 1065 | 764 | -301 | 1.394 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 165 | -333 | 3.020 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 247 | -283 | 2.146 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 150 | -83 | 1.549 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 54 | -495 | 10.082 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 75 | -514 | 7.874 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 24 | -381 | 17.194 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 768 | -293 | 1.382 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 144 | -1171 | 9.134 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 131 | -584 | 5.458 |
| SiO2 | silicon dioxide | 3 | Πu | 273 | 65 | -208 | 4.195 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 339 | -72 | 1.214 |
| NaH | sodium hydride | 1 | Σ | 1172 | 1880 | 708 | 0.623 |
| PF5 | Phosphorus pentafluoride | 1 | A1' | 816 | 623 | -193 | 1.310 |
| PF5 | Phosphorus pentafluoride | 7 | E' | 174 | 99 | -75 | 1.760 |
| PF5 | Phosphorus pentafluoride | 4 | A2" | 575 | 401 | -174 | 1.435 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 352 | -168 | 1.477 |
| PF5 | Phosphorus pentafluoride | 6 | E' | 533 | 366 | -167 | 1.457 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3614 | -525 | 1.145 |
| NH3+ | ammonia cation | 2 | A2" | 903 | 606 | -298 | 1.491 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 181 | -197 | 2.090 |
| H2SO4 | Sulfuric acid | 11 | B | 1157 | 772 | -384 | 1.498 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 254 | -304 | 2.201 |
| H2SO4 | Sulfuric acid | 3 | A | 1136 | 728 | -408 | 1.560 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 263 | -285 | 2.086 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 586 | -296 | 1.505 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 562 | -270 | 1.480 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 201 | -87 | 1.431 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 248 | -258 | 2.038 |
| H2SO4 | Sulfuric acid | 6 | A | 422 | 234 | -188 | 1.805 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 145 | -79 | 1.541 |
| H2SO4 | Sulfuric acid | 10 | B | 1452 | 1195 | -258 | 1.216 |
| NaF | sodium fluoride | 1 | Σ | 536 | 797 | 262 | 0.672 |
| MgH2 | magnesium dihydride | 2 | Σu | 1572 | 2166 | 594 | 0.726 |
| HNO3 | Nitric acid | 8 | A" | 762 | 478 | -284 | 1.593 |
| HNO3 | Nitric acid | 6 | A' | 647 | 469 | -178 | 1.379 |
| HNO3 | Nitric acid | 7 | A' | 579 | 389 | -190 | 1.490 |
| HNO3 | Nitric acid | 9 | A" | 456 | 373 | -83 | 1.222 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 364 | -128 | 1.353 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 101 | -93 | 1.918 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 268 | -76 | 1.286 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 323 | -132 | 1.407 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 207 | -77 | 1.371 |
| H2O2 | Hydrogen peroxide | 4 | A | 371 | 139 | -232 | 2.668 |
| N2 | Nitrogen diatomic | 1 | Σg | 2359 | 1455 | -904 | 1.621 |
| O2 | Oxygen diatomic | 1 | Σg | 1580 | 1216 | -364 | 1.300 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 926 | -980 | 2.057 |
| HNO2 | Nitrous acid | 2 | A' | 1700 | 1338 | -361 | 1.270 |
| HNO2 | Nitrous acid | 6 | A" | 543 | 443 | -100 | 1.224 |
| HN3 | hydrogen azide | 5 | A' | 534 | 397 | -138 | 1.347 |
| HN3 | hydrogen azide | 6 | A" | 607 | 388 | -219 | 1.564 |
| HN3 | hydrogen azide | 4 | A' | 1151 | 898 | -253 | 1.282 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 532 | -115 | 1.215 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 399 | -93 | 1.234 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 387 | -100 | 1.258 |
| SiF4 | Silicon tetrafluoride | 1 | A1 | 800 | 628 | -172 | 1.274 |
| SiF4 | Silicon tetrafluoride | 4 | T2 | 389 | 300 | -89 | 1.297 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 214 | -54 | 1.253 |
| AlF3 | Aluminum trifluoride | 2 | A2" | 297 | 234 | -63 | 1.267 |
| AlF3 | Aluminum trifluoride | 4 | E' | 263 | 216 | -47 | 1.215 |
| AsF5 | Arsenic pentafluoride | 1 | A1' | 734 | 581 | -153 | 1.263 |
| AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 84 | -39 | 1.462 |
| AsF5 | Arsenic pentafluoride | 5 | E' | 811 | 662 | -149 | 1.225 |
| AsF5 | Arsenic pentafluoride | 6 | E' | 372 | 281 | -91 | 1.324 |
| AsF5 | Arsenic pentafluoride | 4 | A2" | 400 | 315 | -85 | 1.271 |
| AsF5 | Arsenic pentafluoride | 8 | E" | 386 | 300 | -86 | 1.286 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 570 | -253 | 1.443 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 260 | -291 | 2.119 |
| HSO3F | Fluorosulfonic acid | 2 | A | 1486 | 1172 | -314 | 1.267 |
| HSO3F | Fluorosulfonic acid | 4 | A | 1150 | 757 | -393 | 1.519 |
| HSO3F | Fluorosulfonic acid | 3 | A | 1243 | 803 | -440 | 1.547 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 603 | -293 | 1.485 |
| HSO3F | Fluorosulfonic acid | 10 | A | 409 | 226 | -183 | 1.810 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 239 | -279 | 2.163 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 185 | -205 | 2.107 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 265 | -297 | 2.120 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 172 | -94 | 1.548 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1172 | -672 | 1.574 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 244 | -59 | 1.241 |
| FNO3 | Fluorine nitrate | 9 | A" | 152 | 95 | -57 | 1.606 |
| FNO3 | Fluorine nitrate | 8 | A" | 709 | 460 | -249 | 1.540 |
| SO2Cl2 | Sulfuryl chloride | 1 | A1 | 1205 | 993 | -212 | 1.213 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 222 | -186 | 1.842 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 350 | -236 | 1.675 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 202 | -160 | 1.791 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 369 | -208 | 1.563 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 96 | -122 | 2.268 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 144 | -138 | 1.964 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 191 | -197 | 2.029 |
| SO2Cl2 | Sulfuryl chloride | 8 | B2 | 1434 | 1099 | -335 | 1.305 |
| NH2OH | hydroxylamine | 9 | A" | 386 | 182 | -204 | 2.126 |
| N2O | Nitrous oxide | 2 | Σ | 1285 | 892 | -393 | 1.440 |
| N2O | Nitrous oxide | 3 | Π | 589 | 381 | -208 | 1.545 |
| S2Cl2 | Disulfur dichloride | 4 | A | 95 | 70 | -25 | 1.354 |
| Cl3PO | Phosphoryl chloride | 2 | A1 | 481 | 400 | -81 | 1.202 |
| Cl3PO | Phosphoryl chloride | 3 | A1 | 266 | 190 | -76 | 1.402 |
| Cl3PO | Phosphoryl chloride | 4 | E | 590 | 477 | -113 | 1.236 |
| Cl3PO | Phosphoryl chloride | 5 | E | 333 | 227 | -106 | 1.467 |
| Cl3PO | Phosphoryl chloride | 6 | E | 187 | 129 | -58 | 1.446 |
| PCl5 | Phosphorus pentachloride | 6 | E' | 273 | 216 | -57 | 1.262 |
| PCl5 | Phosphorus pentachloride | 8 | E" | 261 | 207 | -54 | 1.263 |
| PCl5 | Phosphorus pentachloride | 4 | A2" | 299 | 241 | -58 | 1.239 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 59 | -41 | 1.682 |
| O3 | Ozone | 2 | A1 | 705 | 578 | -127 | 1.220 |
| O3 | Ozone | 3 | B2 | 1042 | 2417 | 1374 | 0.431 |
| BN | boron nitride | 1 | Σ | 1520 | 1991 | 470 | 0.764 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 212 | -236 | 2.110 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 536 | -575 | 2.073 |
| NO+ | nitric oxide cation | 1 | Σ | 2377 | 1075 | -1302 | 2.212 |
| NO2 | Nitrogen dioxide | 2 | A1 | 750 | 595 | -155 | 1.261 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 2062 | 444 | 0.785 |
| N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1240 | -412 | 1.332 |
| N2O3 | Dinitrogen trioxide | 7 | A' | 205 | 322 | 117 | 0.636 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 207 | 144 | 0.305 |
| N2O3 | Dinitrogen trioxide | 5 | A' | 627 | 522 | -105 | 1.201 |
| N2O3 | Dinitrogen trioxide | 8 | A" | 414 | 339 | -75 | 1.223 |
| N2O3 | Dinitrogen trioxide | 6 | A' | 241 | 356 | 115 | 0.676 |
| NS+ | nitrogen sulfide cation | 1 | Σ | 1415 | 666 | -749 | 2.123 |
| NaK | Sodium Potassium | 1 | Σ | 124 | 246 | 122 | 0.504 |
| FO | Oxygen monofluoride | 1 | Σ | 1053 | 1512 | 459 | 0.697 |
| C3 | carbon trimer | 3 | Πu | 63 | 184 | 121 | 0.344 |
| C3 | carbon trimer | 1 | Σg | 1225 | 1009 | -215 | 1.213 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 630 | 277 | 0.561 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | -215 | -824 | -2.833 |
| C4 | Carbon tetramer | 5 | Πu | 160 | 125 | -35 | 1.282 |
| C4 | Carbon tetramer | 3 | Σu | 1549 | 1285 | -264 | 1.206 |
| P2 | Phosphorus diatomic | 1 | Σg | 781 | 598 | -183 | 1.306 |
| PS+ | phosphorus monosulfide cation | 1 | Σ | 845 | 629 | -216 | 1.343 |
| ClNO2 | Nitryl chloride | 4 | B1 | 652 | 448 | -204 | 1.456 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 301 | -107 | 1.357 |
| ClNO2 | Nitryl chloride | 2 | A1 | 793 | 589 | -203 | 1.345 |
| H2S2 | HSSH | 4 | A | 417 | 287 | -130 | 1.454 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 205 | -131 | 1.635 |
| F3PO | Phosphoryl fluoride | 1 | A1 | 1417 | 1092 | -325 | 1.297 |
| F3PO | Phosphoryl fluoride | 3 | A1 | 472 | 325 | -147 | 1.450 |
| F3PO | Phosphoryl fluoride | 4 | E | 991 | 795 | -196 | 1.246 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 272 | -210 | 1.769 |
| F3PO | Phosphoryl fluoride | 2 | A1 | 873 | 653 | -220 | 1.337 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1474 | -468 | 1.317 |
| NH2- | amino anion | 3 | B2 | 3190 | 2736 | -454 | 1.166 |
| NH2- | amino anion | 1 | A1 | 3122 | 2627 | -495 | 1.189 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 326 | -97 | 1.297 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1117 | -406 | 1.364 |
| N2F2 | Dinitrogen difluoride, (E)- | 4 | Au | 364 | 289 | -75 | 1.258 |
| CaF | Calcuium monofluoride | 1 | Σ | 581 | 17 | -564 | 34.659 |
| SO+ | sulfur monoxide cation | 1 | Σ | 1360 | 720 | -640 | 1.888 |
| HNO | Nitrosyl hydride | 3 | A' | 1501 | 1127 | -374 | 1.331 |
| MgH+ | magnesium monohydride cation | 1 | Σ | 1699 | 2136 | 437 | 0.795 |
| PO | Phosphorus monoxide | 1 | Σ | 1233 | 730 | -503 | 1.689 |
| PO+ | phosphorus monoxide cation | 1 | Σ | 1405 | 925 | -480 | 1.519 |
| ClONO2 | Chlorine nitrate | 6 | A' | 434 | 338 | -96 | 1.285 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 461 | -250 | 1.541 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 212 | -62 | 1.291 |
| ClONO2 | Chlorine nitrate | 9 | A" | 124 | 73 | -51 | 1.696 |
| FO2 | Dioxygen monofluoride | 3 | A' | 376 | 273 | -103 | 1.378 |
| N2H2 | trans-diazine | 3 | Ag | 1529 | 1132 | -397 | 1.351 |
| SCN | thiocyanato radical | 1 | Σ | 1942 | 2919 | 977 | 0.665 |
| ClOO | chloroperoxy radical | 2 | A' | 414 | 660 | 246 | 0.627 |
| ClOO | chloroperoxy radical | 3 | A' | 201 | 357 | 155 | 0.565 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1105 | -338 | 1.306 |
| PN | Phosphorus mononitride | 1 | Σ | 1337 | 764 | -573 | 1.750 |
| AlH4- | Aluminum tetrahydride anion | 3 | T2 | 1628 | 2110 | 482 | 0.771 |
| GeO | Germanium monoxide | 1 | Σ | 986 | 805 | -180 | 1.224 |
| SSO | Disulfur monoxide | 3 | A' | 380 | 306 | -74 | 1.243 |
| OBrO | OBrO | 2 | A1 | 312 | 195 | -117 | 1.599 |
| OBrO | OBrO | 3 | B2 | 849 | 543 | -305 | 1.562 |
| OBrO | OBrO | 1 | A1 | 799 | 603 | -197 | 1.327 |
| NCO | isocyanato radical | 2 | Σ | 1267 | 822 | -445 | 1.541 |
| GeH2 | germylene | 1 | A1 | 1856 | 1117 | -739 | 1.662 |
| Na2 | Sodium diatomic | 1 | Σg | 159 | 444 | 285 | 0.359 |
| H3+ | hydrogen trimer cation | 2 | E' | 2521 | 1854 | -667 | 1.360 |
| HNB | hydrogen nitrogen boron | 3 | Π | 433 | 629 | 196 | 0.688 |
| BrONO | Bromine nitrite | 1 | A' | 1723 | 1195 | -529 | 1.443 |
| ZnCH2 | Zinc methylene | 6 | B2 | 544 | 268 | -276 | 2.031 |
| ZnCH2 | Zinc methylene | 4 | B1 | 525 | 834 | 310 | 0.629 |