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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/aug-cc-pVDZ
Calculated values were scaled by 0.9981.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C3H4O2 | β–Propiolactone | 21 | A" | 113 | 184 | 71 | 0.615 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 56 | -37 | 1.674 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 301 | 101 | 0.664 |
| CH3SOCH3 | Dimethyl sulfoxide | 10 | A' | 672 | 557 | -115 | 1.205 |
| C2H6O2S | Dimethyl sulfone | 13 | A2 | 326 | 256 | -70 | 1.272 |
| C2H6O2S | Dimethyl sulfone | 20 | B1 | 262 | 175 | -87 | 1.501 |
| C2H6O2S | Dimethyl sulfone | 19 | B1 | 396 | 311 | -85 | 1.274 |
| C2H6O2S | Dimethyl sulfone | 7 | A1 | 703 | 575 | -128 | 1.223 |
| C2H6O2S | Dimethyl sulfone | 9 | A1 | 294 | 241 | -53 | 1.218 |
| C2H6O2S | Dimethyl sulfone | 26 | B2 | 771 | 642 | -129 | 1.202 |
| C2H6O2S | Dimethyl sulfone | 8 | A1 | 496 | 409 | -87 | 1.213 |
| C2H2 | Acetylene | 4 | Πg | 612 | 476 | -136 | 1.286 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 942 | -253 | 1.269 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 223 | -53 | 1.239 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 126 | -40 | 1.319 |
| CHOCH(CH3)CH3 | Propanal, 2-methyl- | 16 | A' | 632 | 523 | -109 | 1.208 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.743 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 430 | -124 | 1.288 |
| C5H12 | Pentane | 23 | A2 | 131 | 103 | -28 | 1.269 |
| C3H2N2 | Malononitrile | 6 | A1 | 167 | 137 | -30 | 1.217 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 229 | -57 | 1.248 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 10 | -127 | 13.529 |
| C4H9N | Pyrrolidine | 36 | A" | 65 | 97 | 32 | 0.672 |
| C2Cl4 | Tetrachloroethylene | 4 | Au | 110 | 90 | -20 | 1.217 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 114 | -140 | 2.233 |
| C3H3NO | Isoxazole | 14 | A" | 1033 | 852 | -181 | 1.212 |
| C5H12 | Propane, 2,2-dimethyl- | 12 | T1 | 203 | 309 | 106 | 0.657 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 789 | -195 | 1.248 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 620 | -125 | 1.201 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 256 | -72 | 1.282 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 656 | -159 | 1.241 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 66 | -96 | 2.466 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3460 | 860 | 0.752 |
| CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 220 | -151 | 1.683 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 952 | -276 | 1.290 |
| C3H6O | Oxetane | 12 | A2 | 986 | 810 | -176 | 1.218 |
| C3H6O | Oxetane | 18 | B1 | 90 | 40 | -50 | 2.246 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 588 | -133 | 1.225 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 102 | -229 | 3.243 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 290 | 153 | 0.472 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 179 | -85 | 1.475 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 256 | -95 | 1.374 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 185 | -42 | 1.230 |
| CH3ONO | Methyl nitrite | 9 | A' | 627 | 490 | -137 | 1.279 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 139 | -47 | 1.335 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 96 | -21 | 1.216 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2920 | 1440 | 0.507 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2952 | 1443 | 0.511 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2852 | 1491 | 0.477 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1209 | 551 | 0.544 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 799 | -190 | 1.237 |
| C4N2 | 2-Butynedinitrile | 7 | Πg | 263 | 150 | -113 | 1.749 |
| CH3OCH2CN | Methoxyacetonitrile | 15 | A' | 243 | 169 | -74 | 1.436 |
| CH3OCH2CN | Methoxyacetonitrile | 24 | A" | 113 | 83 | -30 | 1.365 |
| C5H8 | 1,3-Pentadiene, (E)- | 32 | A" | 129 | 210 | 81 | 0.615 |
| C5H8 | 1,3-Pentadiene, (E)- | 31 | A" | 361 | 260 | -101 | 1.391 |
| C4H9N | Cyclobutylamine | 21 | A' | 174 | 125 | -49 | 1.395 |
| SF6 | Sulfur Hexafluoride | 6 | T2u | 347 | 284 | -63 | 1.223 |
| SF6 | Sulfur Hexafluoride | 1 | A1g | 774 | 631 | -143 | 1.226 |
| SF6 | Sulfur Hexafluoride | 4 | T1u | 616 | 505 | -110 | 1.218 |
| SF6 | Sulfur Hexafluoride | 5 | T2g | 525 | 422 | -103 | 1.243 |
| CH2OH | Hydroxymethyl radical | 9 | A | 234 | 394 | 160 | 0.594 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 110 | -248 | 3.251 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 870 | -266 | 1.306 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 185 | -79 | 1.428 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 373 | -117 | 1.314 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 256 | -104 | 1.405 |
| SO3 | Sulfur trioxide | 2 | A2" | 498 | 414 | -84 | 1.202 |
| SO3 | Sulfur trioxide | 4 | E' | 530 | 436 | -94 | 1.215 |
| ClFO3 | Perchloryl fluoride | 3 | A1 | 549 | 408 | -141 | 1.345 |
| ClFO3 | Perchloryl fluoride | 5 | E | 589 | 444 | -145 | 1.328 |
| ClFO3 | Perchloryl fluoride | 6 | E | 405 | 288 | -117 | 1.406 |
| ClFO3 | Perchloryl fluoride | 1 | A1 | 1061 | 845 | -216 | 1.255 |
| ClFO3 | Perchloryl fluoride | 4 | E | 1315 | 1041 | -274 | 1.263 |
| ClFO3 | Perchloryl fluoride | 2 | A1 | 715 | 574 | -141 | 1.246 |
| PF5 | Phosphorus pentafluoride | 8 | E" | 520 | 425 | -95 | 1.222 |
| H2SO4 | Sulfuric acid | 7 | A | 379 | 298 | -80 | 1.269 |
| H2SO4 | Sulfuric acid | 13 | B | 558 | 451 | -107 | 1.238 |
| H2SO4 | Sulfuric acid | 5 | A | 548 | 440 | -108 | 1.246 |
| H2SO4 | Sulfuric acid | 12 | B | 882 | 713 | -168 | 1.236 |
| H2SO4 | Sulfuric acid | 4 | A | 831 | 659 | -172 | 1.261 |
| H2SO4 | Sulfuric acid | 14 | B | 506 | 408 | -98 | 1.239 |
| PCl3 | Phosphorus trichloride | 4 | E | 198 | 161 | -37 | 1.233 |
| PF3 | Phosphorus trifluoride | 4 | E | 344 | 280 | -64 | 1.227 |
| PF3 | Phosphorus trifluoride | 2 | A1 | 487 | 393 | -94 | 1.239 |
| SiF4 | Silicon tetrafluoride | 2 | E | 268 | 220 | -48 | 1.218 |
| HSO3F | Fluorosulfonic acid | 6 | A | 823 | 664 | -159 | 1.239 |
| HSO3F | Fluorosulfonic acid | 8 | A | 551 | 432 | -119 | 1.275 |
| HSO3F | Fluorosulfonic acid | 5 | A | 896 | 722 | -174 | 1.241 |
| HSO3F | Fluorosulfonic acid | 9 | A | 518 | 417 | -101 | 1.241 |
| HSO3F | Fluorosulfonic acid | 11 | A | 390 | 296 | -94 | 1.318 |
| HSO3F | Fluorosulfonic acid | 7 | A | 562 | 446 | -116 | 1.261 |
| FNO3 | Fluorine nitrate | 7 | A' | 303 | 244 | -59 | 1.242 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 174 | -107 | 1.617 |
| BrF5 | bromine pentafluoride | 4 | B1 | 312 | 259 | -53 | 1.206 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 321 | -94 | 1.295 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 274 | -95 | 1.347 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 319 | -123 | 1.386 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 214 | -114 | 1.535 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 532 | -154 | 1.289 |
| SO2Cl2 | Sulfuryl chloride | 3 | A1 | 408 | 314 | -94 | 1.298 |
| SO2Cl2 | Sulfuryl chloride | 6 | B1 | 586 | 485 | -101 | 1.208 |
| SO2Cl2 | Sulfuryl chloride | 9 | B2 | 362 | 295 | -67 | 1.228 |
| SO2Cl2 | Sulfuryl chloride | 2 | A1 | 577 | 476 | -101 | 1.213 |
| SO2Cl2 | Sulfuryl chloride | 4 | A1 | 218 | 165 | -53 | 1.318 |
| SO2Cl2 | Sulfuryl chloride | 5 | A2 | 282 | 223 | -59 | 1.263 |
| SO2Cl2 | Sulfuryl chloride | 7 | B1 | 388 | 299 | -89 | 1.299 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 377 | -89 | 1.236 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 364 | -97 | 1.266 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 73 | -27 | 1.371 |
| PCl5 | Phosphorus pentachloride | 5 | E' | 592 | 486 | -106 | 1.218 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 250 | -120 | 1.483 |
| OClO | Chlorine dioxide | 2 | A1 | 448 | 365 | -83 | 1.227 |
| OClO | Chlorine dioxide | 3 | B2 | 1110 | 883 | -227 | 1.257 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 170 | -95 | 1.557 |
| F3PO | Phosphoryl fluoride | 6 | E | 336 | 270 | -66 | 1.244 |
| F3PO | Phosphoryl fluoride | 5 | E | 482 | 388 | -94 | 1.241 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 364 | -86 | 1.236 |