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Table B.4.
Calculated energies and IR intensities of the fundamental bands of all the vibrational modes of HC5N, HC7N, and HC9N.
| HC9N | HC7N | HC5N | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Energy (a) | Intensity (b) | Energy | Intensity | Energy | Intensity | |||||||
| State | MP2 (c) | B3LYP (c) | MP2 | B3LYP | MP2 | B3LYP | MP2 | B3LYP | MP2 | B3LYP | MP2 | B3LYP |
| ν1 | 3348 | 3336 | 131.766 | 175.048 | 3349 | 3330 | 113.779 | 145.945 | 3350 | 3327 | 101.387 | 107.211 |
| ν2 | 2142 | 2296 | 5.710 | 98.808 | 2139 | 2311 | 3.561 | 61.568 | 2167 | 2308 | 32.819 | 77.124 |
| ν3 | 2090 | 2253 | 0.671 | 0.138 | 2104 | 2223 | 84.796 | 114.308 | 2102 | 2246 | 4.246 | 6.556 |
| ν4 | 2023 | 2182 | 171.359 | 275.899 | 2054 | 2192 | 3.509 | 4.467 | 1981 | 2116 | 0.024 | 0.509 |
| ν5 | 2028 | 2173 | 28.766 | 51.419 | 1969 | 2097 | 1.918 | 0.060 | 1174 | 1201 | 0.036 | 0.443 |
| ν6 | 1956 | 2088 | 2.473 | 0.791 | 1305 | 1322 | 1.674 | 0.200 | 611 | 632 | 0.325 | 0.026 |
| ν7 | 1383 | 1406 | 0.004 | 0.748 | 881 | 911 | 0.071 | 1.800 | 611 | 644 | 39.608 | 41.287 |
| ν8 | 1098 | 1128 | 0.693 | 0.241 | 458 | 470 | 0.407 | 0.110 | 461 | 546 | 0.829 | 2.414 |
| ν9 | 744 | 737 | 0.855 | 3.752 | 607 | 640 | 37.719 | 42.675 | 463 | 494 | 0.438 | 0.101 |
| ν10 | 365 | 377 | 0.531 | 0.230 | 455 | 539 | 0.602 | 1.765 | 252 | 271 | 5.677 | 8.631 |
| ν11 | 601 | 653 | 39.013 | 43.229 | 487 | 522 | 1.667 | 0.667 | 109 | 113 | 0.202 | 0.376 |
| ν12 | 459 | 545 | 0.061 | 1.956 | 441 | 461 | 1.066 | 2.715 | ||||
| ν13 | 491 | 535 | 2.770 | 0.821 | 273 | 290 | 0.098 | 0.007 | ||||
| ν14 | 477 | 510 | 0.329 | 3.882 | 160 | 162 | 5.288 | 5.713 | ||||
| ν15 | 430 | 450 | 0.346 | 0.005 | 58 | 52 | 0.111 | 0.039 | ||||
| ν16 | 285 | 309 | 2.950 | 3.369 | ||||||||
| ν17 | 198 | 208 | 0.228 | 0.012 | ||||||||
| ν18 | 110 | 122 | 3.250 | 5.032 | ||||||||
| ν19 | 47 | 55 | 0.135 | 0.027 | ||||||||
Notes. (a)Energy in units of cm−1. (b)IR intensity in units of km mol−1. (c)The two methods of calculation (MP2 and B3LYP) employ cc-pVTZ as the basis set and include the anharmonic corrections.
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