Structures and Other Properties of Polyynes and their Isomers: Theoretical and Experimental Results - Polyynes: Synthesis, Properties, and Applications - page 386

TABLE 17.25
Fundamental Vibrational Frequencies of the C 5 H 2 Three-Rings

Molecule F1 F2 F3 F4 F5 F6 F7 F8 Reference

5C7(s) 3273 3234 2089 1680 1467 1112 965 942 This work

- [5.4]R [1.7]R [923]R [26]R [152]R [17]R [2.1]R [0]R -

5C7(s) 3329.2 3291.5 2045.3 1673.9 1460.0 1150.8 979.3 950.1 [7]

- [19.0] [9.0] [1309.0] [41.1] [235.1] [9.8] [1.6] [15.2] -

5C8(s) 3464 3235 2197 1724 1274 1096 939 715 This work

- [71]R [0.4]R [5.9]R [4.0]R [34]R [6.5]R [3.6]R [31]R -

5C8(s) 3478.9 3298.9 2194.0 1743.7 1290.4 1130.1 943.9 880.5 [7]

- [68.4] [1.1] [10.3] [6.7] [52.7] [8.9] [2.7] [18.0] -

5C9(s) 3171 3098 2000 1568 1438 1286.55 1009.59 932.17 This work

- [0.1]R [1.7]R [8.1]R [10]R [0]R [0.744]R [0.005]R [42.3]R -

5C10(s) 3223 3119 1926 1691 1469 1055 1004 985 This work

- [0.1]R [3.7]R [91]R [313]R [1.0]R [1.4]R [0]R [0.9]R -

Molecule F9 F10 F11 F12 F13 F14 F15 Reference

5C7(s) 9189 760 738 499 462 172 153 This work

- [12]R [53]R [0.3]R [0.1]R [10]R [0.2]R [1.0]R -

5C7(s) 912.3 747.5 732.3 472.4 451.2 149.2 128.8 [7]

- - [55.8] [1.6] [1.2] [5.8] [0.0] [0.2] -

5C8(s) 715 703 559 536 516 215 197 This work

- [31]R [1.1]R [55]R [0.9]R [5.8]R [0.9]R [5.7]R -

5C8(s) 696.4 690.2 604.3 507.3 474.2 204.0 178.1 [7]

- [31.3] [1.9] [51.6] [0.8] [2.1] [0.8] [5.3] -

5C9(s) 719 600 563 455 343 205 21.1 This work

- [0.4]R [2.9]R [6.8]R [0]R [13]R [0.1]R [1.3]R -

5C10(s) 957 753 681 339 219 153 57.7 This work

- [0]R [0]R [75]R [0]R [0.5]R [12]R [19]R -

TABLE 17.26
Relative SCF Energy, Zero Point Energy (ZPE), and Dipole Moment of the
C 5 H 2 Two Three-Rings (This Work)

"E SCF (kJ mol 1 ) ZPVE (kJ mol 1 )

Molecule Dipole (debye)

5C11(s) 214 103.60 0.00