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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
BLYP/3-21G*
Calculated values were scaled by 0.9935.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CCl4 | Carbon tetrachloride | 3 | T2 | 776 | 627 | -149 | 1.238 |
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 164 | 51 | 0.688 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 399 | 140 | 0.649 |
| CH3COOH | Acetic acid | 11 | A' | 657 | 534 | -123 | 1.231 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 74 | -19 | 1.261 |
| CH3OH | Methyl alcohol | 1 | A' | 3681 | 3267 | -414 | 1.127 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 388 | 188 | 0.515 |
| CHCl3 | Chloroform | 5 | E | 774 | 617 | -157 | 1.255 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 255 | -71 | 1.281 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 210 | -52 | 1.245 |
| CH3CCl3 | Ethane, 1,1,1-trichloro- | 10 | E | 724 | 592 | -132 | 1.223 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 967 | -228 | 1.236 |
| HCN+ | hydrogen cyanide cation | 3 | Π | 760 | 1212 | 452 | 0.627 |
| CH2ClBr | Methane, bromochloro- | 4 | A' | 744 | 614 | -130 | 1.212 |
| CH2Cl2 | Methylene chloride | 9 | B2 | 758 | 609 | -149 | 1.244 |
| CHONH2 | formamide | 12 | A" | 289 | 449 | 160 | 0.643 |
| HNCO | Isocyanic acid | 4 | A' | 777 | 623 | -153 | 1.246 |
| C2H4O | Ethylene oxide | 15 | B2 | 892 | 720 | -172 | 1.238 |
| CH3COCl | Acetyl Chloride | 9 | A' | 445 | 364 | -81 | 1.224 |
| CCl2O | Phosgene | 5 | B2 | 849 | 659 | -190 | 1.288 |
| CHF2Cl | difluorochloromethane | 4 | A' | 812 | 672 | -140 | 1.209 |
| CHF2Cl | difluorochloromethane | 6 | A' | 413 | 336 | -77 | 1.229 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 304 | 164 | 0.461 |
| CBrCl3 | Methane, bromotrichloro- | 4 | E | 775 | 617 | -158 | 1.256 |
| CFCl3 | Trichloromonofluoromethane | 4 | E | 847 | 665 | -182 | 1.274 |
| CF2Cl2 | difluorodichloromethane | 6 | B1 | 902 | 715 | -187 | 1.262 |
| CF2Cl2 | difluorodichloromethane | 7 | B1 | 437 | 363 | -74 | 1.203 |
| CF3Cl | Methane, chlorotrifluoro- | 3 | A1 | 476 | 387 | -89 | 1.229 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 515 | -117 | 1.227 |
| CH3COOCH3 | methyl acetate | 26 | A" | 136 | 87 | -49 | 1.555 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 33 | -77 | 3.299 |
| C3H6O | 2-Propen-1-ol | 22 | A | 377 | 302 | -76 | 1.251 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 103 | -85 | 1.818 |
| C3H6O | 2-Propen-1-ol | 1 | A | 3675 | 3268 | -407 | 1.125 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 442 | -112 | 1.253 |
| C2H2O2 | Ethanedial | 7 | Au | 127 | 195 | 68 | 0.651 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 90 | -40 | 1.445 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 15 | -122 | 9.340 |
| CH3CH2CHO | Propanal | 24 | A" | 135 | 106 | -29 | 1.276 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 49 | -16 | 1.323 |
| CO2 | Carbon dioxide | 3 | Πu | 667 | 551 | -116 | 1.210 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 112 | -142 | 2.260 |
| C4H8 | cyclobutane | 6 | A1 | 199 | 151 | -48 | 1.321 |
| CH2N4 | 1H-Tetrazole | 10 | A' | 969 | 751 | -218 | 1.290 |
| CH2N4 | 1H-Tetrazole | 11 | A' | 925 | 679 | -246 | 1.362 |
| C2H4O3 | trioxolane124 | 19 | B | 926 | 756 | -170 | 1.225 |
| C2H4O3 | trioxolane124 | 21 | B | 193 | 148 | -45 | 1.307 |
| N2H4 | Hydrazine | 6 | A | 780 | 615 | -165 | 1.268 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | -22 | -262 | -10.867 |
| C4H6O2 | 2,3-Butanedione | 16 | Au | 48 | -42 | -90 | -1.147 |
| C2N2 | Cyanogen | 4 | Πg | 503 | 778 | 275 | 0.647 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 322 | 119 | 0.631 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 812 | -172 | 1.212 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 252 | -76 | 1.300 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 659 | -156 | 1.237 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 114 | -48 | 1.415 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3273 | 673 | 0.794 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 918 | -310 | 1.337 |
| C3H6O | Oxetane | 7 | A1 | 1018 | 809 | -209 | 1.259 |
| C3O2 | Carbon suboxide | 7 | Πu | 61 | 153 | 92 | 0.398 |
| HCNO | fulminic acid | 5 | Π | 224 | 497 | 273 | 0.451 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 339 | 158 | 0.534 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 592 | -129 | 1.219 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 96 | -235 | 3.459 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 82 | -20 | 1.246 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 302 | 165 | 0.454 |
| CH2FCl | fluorochloromethane | 5 | A' | 760 | 613 | -147 | 1.239 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 315 | -197 | 1.627 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 507 | -250 | 1.492 |
| CH3NO3 | Methyl nitrate | 11 | A' | 578 | 469 | -109 | 1.232 |
| CH3NO3 | Methyl nitrate | 16 | A" | 758 | 608 | -150 | 1.248 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 186 | -41 | 1.217 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 108 | -78 | 1.717 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 784 | -205 | 1.261 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 394 | 137 | 0.651 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 105 | -195 | 2.857 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 219 | 75 | 0.656 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 344 | -112 | 1.328 |
| CCl2 | dichloromethylene | 3 | B2 | 758 | 540 | -218 | 1.405 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 201 | 72 | 0.641 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 250 | -111 | 1.443 |
| CH3 | Methyl radical | 2 | A2" | 606 | 482 | -124 | 1.257 |
| HOCO | Hydrocarboxyl radical | 4 | A' | 1088 | 891 | -197 | 1.222 |
| ClNO | Nitrosyl chloride | 1 | A' | 1800 | 1465 | -334 | 1.228 |
| CCl3 | Trichloromethyl radical | 3 | E | 898 | 744 | -154 | 1.207 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 2536 | -1203 | 1.474 |
| OH | Hydroxyl radical | 1 | Σ | 3738 | 3072 | -666 | 1.217 |
| OH+ | hydoxyl cation | 1 | Σ | 3113 | 2536 | -577 | 1.228 |
| NF2 | Difluoroamino radical | 2 | A1 | 573 | 428 | -145 | 1.339 |
| CCl | carbon monochloride | 1 | Σ | 877 | 708 | -169 | 1.239 |
| CH2CH2OH | 2-hydroxy ethyl radical | 1 | A' | 3626 | 3207 | -418 | 1.130 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 410 | -88 | 1.216 |
| C2Cl2+ | dichloroacetylene cation | 4 | Πg | 318 | 493 | 175 | 0.645 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 188 | -45 | 1.241 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 436 | -113 | 1.259 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 472 | -117 | 1.248 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 312 | -93 | 1.297 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 272 | -139 | 1.509 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1118 | -544 | 1.487 |
| HF | Hydrogen fluoride | 1 | Σ | 4138 | 3431 | -707 | 1.206 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 309 | -69 | 1.225 |
| H2SO4 | Sulfuric acid | 15 | B | 288 | 199 | -88 | 1.444 |
| H2SO4 | Sulfuric acid | 8 | A | 224 | 104 | -120 | 2.162 |
| HNO3 | Nitric acid | 8 | A" | 762 | 617 | -145 | 1.234 |
| HNO3 | Nitric acid | 4 | A' | 1325 | 1073 | -252 | 1.235 |
| HNO3 | Nitric acid | 7 | A' | 579 | 448 | -131 | 1.291 |
| SOCl2 | thionyl chloride | 2 | A' | 492 | 403 | -89 | 1.222 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 145 | -49 | 1.342 |
| SOCl2 | thionyl chloride | 3 | A' | 344 | 272 | -72 | 1.264 |
| SOCl2 | thionyl chloride | 5 | A" | 455 | 353 | -102 | 1.289 |
| SOCl2 | thionyl chloride | 6 | A" | 284 | 225 | -59 | 1.264 |
| H2O | Water | 3 | B2 | 3756 | 3354 | -402 | 1.120 |
| H2O | Water | 1 | A1 | 3657 | 3218 | -439 | 1.136 |
| O2 | Oxygen diatomic | 1 | Σg | 1580 | 1291 | -289 | 1.224 |
| O2+ | diatomic oxygen cation | 1 | Σg | 1906 | 1324 | -582 | 1.440 |
| Cl2 | Chlorine diatomic | 1 | Σg | 560 | 447 | -113 | 1.252 |
| HNO2 | Nitrous acid | 2 | A' | 1700 | 1396 | -304 | 1.217 |
| F2O | Difluorine monoxide | 2 | A1 | 461 | 357 | -104 | 1.290 |
| NF3 | Nitrogen trifluoride | 2 | A1 | 647 | 486 | -161 | 1.331 |
| NF3 | Nitrogen trifluoride | 4 | E | 492 | 355 | -137 | 1.385 |
| SF4 | Sulfur tetrafluoride | 3 | A1 | 532 | 436 | -96 | 1.220 |
| SF4 | Sulfur tetrafluoride | 7 | B1 | 353 | 285 | -68 | 1.240 |
| SF4 | Sulfur tetrafluoride | 4 | A1 | 228 | 181 | -47 | 1.261 |
| AsF5 | Arsenic pentafluoride | 7 | E' | 123 | 94 | -29 | 1.311 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 717 | 265 | 0.630 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 456 | -95 | 1.208 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 316 | -74 | 1.235 |
| HSO3F | Fluorosulfonic acid | 12 | A | 266 | 200 | -66 | 1.331 |
| FNO | Nitrosyl fluoride | 1 | A' | 1844 | 1429 | -415 | 1.290 |
| FNO3 | Fluorine nitrate | 1 | A' | 1759 | 1424 | -335 | 1.235 |
| FNO3 | Fluorine nitrate | 2 | A' | 1301 | 1077 | -224 | 1.208 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 171 | -110 | 1.646 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 321 | -94 | 1.293 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 284 | -85 | 1.297 |
| ClF3 | Chlorine trifluoride | 1 | A1 | 752 | 578 | -174 | 1.301 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 273 | -169 | 1.618 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 182 | -146 | 1.803 |
| HOCl | hypochlorous acid | 1 | A' | 3609 | 3180 | -429 | 1.135 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 519 | -167 | 1.321 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 306 | -102 | 1.335 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 470 | -116 | 1.246 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 175 | -43 | 1.246 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 224 | -58 | 1.256 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 288 | -100 | 1.347 |
| BrOCl | BrOCl | 1 | A' | 676 | 549 | -126 | 1.230 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 345 | -121 | 1.352 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 331 | -130 | 1.392 |
| NCl3 | nitrogen trichloride | 2 | A1 | 349 | 284 | -65 | 1.229 |
| NCl3 | nitrogen trichloride | 4 | E | 257 | 204 | -53 | 1.260 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 473 | -169 | 1.357 |
| O3 | Ozone | 2 | A1 | 705 | 526 | -179 | 1.340 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 364 | -83 | 1.229 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 866 | -244 | 1.282 |
| OClO | Chlorine dioxide | 1 | A1 | 946 | 715 | -230 | 1.322 |
| NO | Nitric oxide | 1 | Σ | 1904 | 1507 | -397 | 1.264 |
| NO2 | Nitrogen dioxide | 1 | A1 | 1318 | 1039 | -279 | 1.269 |
| NO2 | Nitrogen dioxide | 3 | B2 | 1618 | 1223 | -395 | 1.322 |
| N2O3 | Dinitrogen trioxide | 2 | A' | 1652 | 1322 | -330 | 1.250 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 142 | 79 | 0.443 |
| N2O3 | Dinitrogen trioxide | 1 | A' | 1832 | 1467 | -365 | 1.249 |
| N2O3 | Dinitrogen trioxide | 3 | A' | 1305 | 1076 | -229 | 1.213 |
| SCl2 | Sulfur dichloride | 3 | B2 | 535 | 410 | -125 | 1.306 |
| NaK | Sodium Potassium | 1 | Σ | 124 | 89 | -35 | 1.397 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 54 | -57 | 2.056 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 626 | 273 | 0.563 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 419 | -191 | 1.455 |
| NCl | nitrogen monochloride | 1 | Σ | 828 | 676 | -152 | 1.224 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 483 | -111 | 1.231 |
| ClNO2 | Nitryl chloride | 5 | B2 | 1684 | 1392 | -292 | 1.210 |
| ClNO2 | Nitryl chloride | 6 | B2 | 408 | 329 | -79 | 1.239 |
| ClNO2 | Nitryl chloride | 1 | A1 | 1267 | 1056 | -211 | 1.200 |
| CuH | Copper monohydride | 1 | Σ | 1941 | 1310 | -631 | 1.482 |
| ND3 | Ammonia-d3 | 2 | A1 | 748 | 611 | -137 | 1.224 |
| DO | Hydroxyl-d | 1 | Σ | 2720 | 2236 | -484 | 1.216 |
| NH2- | amino anion | 3 | B2 | 3190 | 2498 | -692 | 1.277 |
| NH2- | amino anion | 1 | A1 | 3122 | 2472 | -650 | 1.263 |
| NH | Imidogen | 1 | Σ | 3283 | 2754 | -529 | 1.192 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1762 | -413 | 1.235 |
| N2F2 | Dinitrogen difluoride, (E)- | 6 | Bu | 423 | 340 | -83 | 1.244 |
| N2F2 | Dinitrogen difluoride, (E)- | 1 | Ag | 1523 | 1118 | -405 | 1.362 |
| SF2 | sulfur difluoride | 2 | A1 | 355 | 295 | -60 | 1.202 |
| H3O+ | hydronium | 2 | A1 | 954 | 408 | -546 | 2.339 |
| HNO | Nitrosyl hydride | 3 | A' | 1501 | 1236 | -265 | 1.214 |
| DF | Hydrofluoric acid-d | 1 | Σ | 2998 | 2486 | -512 | 1.206 |
| ClONO2 | Chlorine nitrate | 1 | A' | 1737 | 1397 | -340 | 1.243 |
| ClONO2 | Chlorine nitrate | 8 | A" | 711 | 561 | -150 | 1.268 |
| ClONO2 | Chlorine nitrate | 2 | A' | 1293 | 1059 | -234 | 1.220 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 195 | -78 | 1.398 |
| HDO | Water-d1 | 1 | A' | 3707 | 3288 | -419 | 1.127 |
| ClO | Monochlorine monoxide | 1 | Σ | 854 | 710 | -144 | 1.203 |
| FO2 | Dioxygen monofluoride | 1 | A' | 1487 | 1140 | -347 | 1.305 |
| N2H2 | trans-diazine | 3 | Ag | 1529 | 1262 | -267 | 1.211 |
| ClOO | chloroperoxy radical | 1 | A' | 1443 | 1156 | -287 | 1.248 |
| GeH2 | germylene | 2 | A1 | 916 | 1767 | 851 | 0.518 |
| GeH2 | germylene | 1 | A1 | 1856 | 900 | -956 | 2.063 |
| Na2 | Sodium diatomic | 1 | Σg | 159 | 284 | 125 | 0.560 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 99 | 48 | 0.516 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 329 | -121 | 1.367 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 649 | 334 | 0.485 |
| ZnCH3 | Zinc monomethyl | 3 | A1 | 445 | 658 | 213 | 0.677 |
| BrONO | Bromine nitrite | 1 | A' | 1723 | 1392 | -332 | 1.238 |
| ZnCH2 | Zinc methylene | 4 | B1 | 525 | 759 | 234 | 0.691 |