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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/cc-pVTZ
Calculated values were scaled by 0.997.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| C4H6O | Cyclobutanone | 13 | A2 | 909 | 605 | -304 | 1.503 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 209 | 65 | 0.690 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 350 | -106 | 1.302 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 276 | -84 | 1.304 |
| SOCl2 | thionyl chloride | 4 | A' | 194 | 154 | -40 | 1.260 |
| BrF5 | bromine pentafluoride | 6 | B2 | 281 | 186 | -95 | 1.514 |
| Cl2O | Dichlorine monoxide | 3 | B2 | 686 | 530 | -156 | 1.294 |
| PCl5 | Phosphorus pentachloride | 7 | E' | 100 | 78 | -22 | 1.287 |
| BrOBr | Bromine oxide | 3 | B2 | 629 | 506 | -123 | 1.244 |
| GeH2 | germylene | 1 | A1 | 1856 | 905 | -951 | 2.051 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 37 | B2u | 181 | 335 | 154 | 0.540 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 313 | -199 | 1.635 |
| CH3SCH2CH3 | Ethane, (methylthio)- | 18 | A' | 227 | 187 | -40 | 1.214 |
| CH3ONO | Methyl nitrite | 9 | A' | 627 | 479 | -148 | 1.309 |
| CH3ONO | Methyl nitrite | 15 | A" | 186 | 126 | -60 | 1.472 |
| C4H8O | Furan, tetrahydro- | 17 | A | 286 | 237 | -49 | 1.206 |
| C4H8O | Furan, tetrahydro- | 33 | B | 137 | 37 | -100 | 3.659 |
| C4H8O2 | 1,4-Dioxane | 19 | Au | 288 | 236 | -52 | 1.220 |
| C2H3NO3 | Oxamic acid | 16 | A" | 984 | 792 | -192 | 1.242 |
| C2H3NO3 | Oxamic acid | 18 | A" | 745 | 615 | -130 | 1.211 |
| C3H6O | Oxetane | 23 | B2 | 1228 | 953 | -275 | 1.288 |
| CH3COCH3 | Acetone | 12 | A2 | 77 | 12 | -65 | 6.541 |
| CHONH2 | formamide | 12 | A" | 289 | 180 | -109 | 1.608 |
| CH3CHClCH3 | Propane, 2-chloro- | 27 | A" | 276 | 227 | -49 | 1.218 |
| CH3COCl | Acetyl Chloride | 15 | A" | 166 | 124 | -42 | 1.339 |
| CH3OCHO | methyl formate | 18 | A" | 130 | 103 | -27 | 1.268 |
| C4H6O | Cyclobutanone | 20 | B1 | 63 | 26 | -37 | 2.394 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 11 | A1 | 1136 | 870 | -266 | 1.305 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 19 | A2 | 264 | 153 | -111 | 1.720 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 122 | -132 | 2.089 |
| C2H3NO3 | Oxamic acid | 21 | A" | 162 | 61 | -101 | 2.642 |
| C3H6O | Oxetane | 18 | B1 | 90 | 66 | -24 | 1.362 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 687 | 235 | 0.658 |
| BrF5 | bromine pentafluoride | 3 | A1 | 369 | 296 | -73 | 1.248 |
| S2Cl2 | Disulfur dichloride | 2 | A | 466 | 388 | -78 | 1.202 |
| N2O4 | Dinitrogen tetroxide | 9 | B2u | 265 | 180 | -85 | 1.470 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 493 | -101 | 1.204 |
| CH3COOH | Acetic acid | 18 | A" | 93 | 68 | -25 | 1.368 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 10 | -100 | 11.200 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 434 | -120 | 1.277 |
| C3H6O | 2-Propen-1-ol | 23 | A | 277 | 222 | -55 | 1.250 |
| C6H12 | 2-Butene, 2,3-dimethyl- | 12 | Au | 182 | 151 | -31 | 1.208 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 295 | 158 | 0.464 |
| C6H10 | 1,5-Hexadiene | 14 | Ag | 351 | 257 | -94 | 1.364 |
| C3H8O2S | (Methylsulphonyl)ethane | 33 | ?a | 257 | 205 | -52 | 1.251 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2833 | 1472 | 0.480 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1221 | 563 | 0.539 |
| C4H6O2 | 2,3-Butanedione | 9 | Ag | 614 | 493 | -121 | 1.245 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 108 | -132 | 2.225 |
| C2H3NO3 | Oxamic acid | 3 | A' | 2600 | 3470 | 870 | 0.749 |
| C2H3NO3 | Oxamic acid | 15 | A' | 328 | 259 | -69 | 1.267 |
| C2H3NO3 | Oxamic acid | 17 | A" | 815 | 655 | -160 | 1.244 |
| C3H6O | Oxetane | 12 | A2 | 986 | 820 | -166 | 1.202 |
| BrF5 | bromine pentafluoride | 8 | E | 415 | 344 | -71 | 1.207 |
| ClF3 | Chlorine trifluoride | 6 | B2 | 442 | 348 | -94 | 1.272 |
| PCl5 | Phosphorus pentachloride | 2 | A1' | 370 | 248 | -122 | 1.492 |
| ClONO2 | Chlorine nitrate | 7 | A' | 273 | 210 | -63 | 1.303 |
| GeH2 | germylene | 2 | A1 | 916 | 1791 | 875 | 0.511 |
| ClS2 | Sulfur chloride | 2 | A' | 450 | 372 | -78 | 1.211 |
| C6H8 | 1,3,5-Hexatriene, (Z)- | 24 | B1 | 358 | 103 | -255 | 3.475 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 180 | -53 | 1.296 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | 268 | -143 | 1.532 |
| C6H10 | 1,5-Hexadiene | 29 | Bg | 264 | 185 | -79 | 1.428 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 488 | -269 | 1.550 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2940 | 1431 | 0.513 |
| C2F2 | difluoroacetylene | 4 | Πg | 270 | 188 | -82 | 1.434 |
| C3H7N | Cyclopropylamine | 12 | A' | 989 | 815 | -174 | 1.214 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 296 | 96 | 0.676 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 951 | -244 | 1.256 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 111 | -77 | 1.690 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 1111 | -551 | 1.496 |
| ClF3 | Chlorine trifluoride | 3 | A1 | 328 | 242 | -86 | 1.357 |
| S2Cl2 | Disulfur dichloride | 5 | B | 461 | 373 | -88 | 1.235 |
| NCl3 | nitrogen trichloride | 3 | E | 642 | 494 | -148 | 1.298 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 131 | 68 | 0.481 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1716 | -459 | 1.267 |
| C4H6O | Cyclobutanone | 12 | A2 | 1163 | 913 | -250 | 1.274 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 404 | -86 | 1.213 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 597 | -124 | 1.207 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 104 | -227 | 3.194 |
| C3H8O2S | (Methylsulphonyl)ethane | 32 | ?a | 324 | 263 | -61 | 1.232 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2904 | 1424 | 0.510 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 121 | -138 | 2.138 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 302 | 162 | 0.464 |