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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/6-311G*
Calculated values were scaled by 0.9574.
| Species | Name | mode | Symmetry | Experiment | Theory | difference | ratio |
|---|---|---|---|---|---|---|---|
| CH3COOH | Acetic acid | 18 | A" | 93 | 75 | -18 | 1.243 |
| C2H2 | Acetylene | 4 | Πg | 612 | 408 | -204 | 1.502 |
| CH3COOCH3 | methyl acetate | 27 | A" | 110 | 55 | -55 | 1.987 |
| C6H4O2 | parabenzoquinone | 30 | B3u | 109 | 82 | -27 | 1.325 |
| C3H6O | 2-Propen-1-ol | 21 | A | 554 | 433 | -121 | 1.279 |
| C6H5Cl | chlorobenzene | 18 | B1 | 685 | 490 | -194 | 1.396 |
| CH2C(CH3)CH3 | 1-Propene, 2-methyl- | 15 | A2 | 193 | 147 | -46 | 1.313 |
| C5H8 | Cyclopentene | 18 | A' | 254 | 164 | -90 | 1.551 |
| C6H5F | Fluorobenzene | 18 | B1 | 685 | 552 | -133 | 1.241 |
| C3H6O | Oxetane | 18 | B1 | 90 | 39 | -51 | 2.309 |
| C5H8 | 1,4-Pentadiene | 16 | A | 137 | 291 | 154 | 0.472 |
| C3H6O2 | 1,3-Dioxolane | 6 | A | 1361 | 2842 | 1481 | 0.479 |
| C3H6O2 | 1,3-Dioxolane | 13 | A | 658 | 1246 | 588 | 0.528 |
| NaOH | sodium hydroxide | 3 | Π | 300 | 202 | -98 | 1.486 |
| C5H8 | 1,3-Pentadiene, (Z)- | 32 | A" | 171 | 104 | -67 | 1.644 |
| C2H5 | Ethyl radical | 9 | A' | 528 | 431 | -97 | 1.224 |
| OH- | hydroxide anion | 1 | Σ | 3738 | 3305 | -433 | 1.131 |
| C2Cl2 | dichloroacetylene | 4 | Πg | 333 | 153 | -180 | 2.177 |
| AsH3+ | Arsine cation | 2 | A1 | 452 | 652 | 200 | 0.693 |
| Li2O | dilithium oxide | 3 | Πu | 112 | 55 | -56 | 2.018 |
| CaOH | Calcium monohydroxide | 3 | Π | 609 | 366 | -243 | 1.666 |
| S3- | Sulfur trimer anion | 3 | B2 | 594 | 477 | -118 | 1.247 |
| ZnH | Zinc monohydride | 1 | Σ | 1608 | 1105 | -502 | 1.454 |
| CH2NN | diazomethane | 6 | B1 | 406 | 333 | -73 | 1.220 |
| NH2CN | cyanamide | 5 | A' | 408 | 682 | 274 | 0.598 |
| C3 | carbon trimer | 3 | Πu | 63 | 34 | -30 | 1.871 |
| CaOH | Calcium monohydroxide | 2 | Σ | 353 | 627 | 274 | 0.563 |
| C4 | Carbon tetramer | 4 | Πg | 323 | 249 | -74 | 1.298 |
| H3O+ | hydronium | 2 | A1 | 954 | 775 | -179 | 1.231 |
| GeH2 | germylene | 1 | A1 | 1856 | 894 | -962 | 2.075 |
| Mg2 | Magnesium diatomic | 1 | Σg | 51 | 14 | -37 | 3.539 |
| ZnCH3 | Zinc monomethyl | 6 | E | 315 | 614 | 299 | 0.513 |
| COBr2 | Carbonic dibromide | 6 | B2 | 512 | 343 | -169 | 1.494 |
| ZnS | Zinc sulfide | 1 | Σ | 459 | 345 | -114 | 1.331 |
| C5H8 | 1,3-Pentadiene, (Z)- | 22 | A' | 144 | 215 | 71 | 0.670 |
| C5H8 | 1,3-Pentadiene, (Z)- | 31 | A" | 456 | 331 | -125 | 1.377 |
| C4H6 | Methylenecyclopropane | 17 | B1 | 360 | 267 | -93 | 1.348 |
| GeH2 | germylene | 2 | A1 | 916 | 1767 | 851 | 0.518 |
| C5H8 | 1,4-Pentadiene | 17 | A | 102 | 83 | -19 | 1.234 |
| COBr2 | Carbonic dibromide | 4 | B1 | 757 | 501 | -256 | 1.512 |
| C3H6O2 | 1,3-Dioxolane | 4 | A | 1509 | 2921 | 1412 | 0.517 |
| C2Cl2+ | dichloroacetylene cation | 5 | Πu | 233 | 176 | -57 | 1.321 |
| BF3+ | boron trifluoride cation | 4 | E' | 411 | -1028 | -1439 | -0.400 |
| ZnCl | Zinc monochloride | 1 | Σ | 391 | 299 | -92 | 1.307 |
| CH3OH | Methyl alcohol | 12 | A" | 200 | 346 | 146 | 0.579 |
| CH3NH2 | methyl amine | 14 | A" | 1195 | 951 | -244 | 1.256 |
| C6H4O2 | parabenzoquinone | 17 | B2g | 241 | 173 | -68 | 1.390 |
| C3H6O | 2-Propen-1-ol | 24 | A | 188 | 108 | -80 | 1.746 |
| C4H6O2 | 2,3-Butanedione | 21 | Bg | 240 | 121 | -119 | 1.981 |
| CH3CCCH3 | 2-Butyne | 16 | E" | 371 | 229 | -142 | 1.617 |
| C3H6O | Oxetane | 12 | A2 | 986 | 818 | -168 | 1.205 |
| SiH- | silicon monohydride anion | 1 | Σ | 2175 | 1675 | -500 | 1.298 |
| C5H8 | 1,4-Pentadiene | 31 | B | 721 | 579 | -142 | 1.245 |
| C5H8 | 1,4-Pentadiene | 33 | B | 331 | 92 | -239 | 3.610 |
| CH3SSCH3 | Disulfide, dimethyl | 13 | A | 117 | 95 | -22 | 1.227 |
| C6H8 | 1,4-Cyclohexadiene | 19 | B1u | 108 | 85 | -23 | 1.266 |
| C6H8 | 1,4-Cyclohexadiene | 23 | B2g | 403 | 335 | -68 | 1.203 |
| C3H6O2 | 1,3-Dioxolane | 5 | A | 1480 | 2896 | 1416 | 0.511 |
| LiOH | lithium hydroxide | 3 | Π | 257 | 389 | 132 | 0.660 |
| CH3 | Methyl radical | 2 | A2" | 606 | 427 | -179 | 1.419 |
| C3H3 | Propargyl radical | 7 | B1 | 490 | 400 | -90 | 1.226 |
| BF3+ | boron trifluoride cation | 3 | E' | 1662 | 597 | -1064 | 2.781 |
| CaF2 | Calcium difluoride | 2 | A1 | 120 | 55 | -65 | 2.175 |
| N2O3 | Dinitrogen trioxide | 9 | A" | 63 | 137 | 74 | 0.458 |
| CH3CONH2 | Acetamide | 20 | A | 259 | 392 | 133 | 0.660 |
| CH3CCH | propyne | 10 | E | 328 | 255 | -73 | 1.285 |
| CBr2F2 | Methane, dibromodifluoro- | 3 | A1 | 140 | 332 | 192 | 0.422 |
| C6H5CN | phenyl cyanide | 19 | B1 | 688 | 565 | -123 | 1.219 |
| HCNO | fulminic acid | 5 | Π | 224 | 102 | -122 | 2.194 |