Structures and Other Properties of Polyynes and their Isomers: Theoretical and Experimental Results - Polyynes: Synthesis, Properties, and Applications - page 385

TABLE 17.23
Fundamental Vibrational Frequencies of the C 5 H 2 Four-Rings (All This
Work)

Molecule F1 F2 F3 F4 F5 F6 F7 F8

5C3(s) 3264 3170 1824 1459 1422 1087 1065 914

- [0]R [0.83]R [41]R [13]R [63]R [11]R [2.3]R [4.9]R

5C4(s) 3316 3315 1321 1286 1132 1130 1021 1020

- [0.2]R [3.0] [0]R [24]R [10]R [10]R [0]R [0]R

5C5(s) 3271 3144 1794 1438 1278 1180 1040 983

- [0.9]R [5.1]R [216]R [14]R [9.5]R [6.3]R [4.8]R [4.8]R

5C6(s) 3136 3074 1645 1419 1160 1098 993 919

- [12]R [16]R [199]R [23]R [12]R [30]R [7.3]R [27]R

Molecule F9 F10 F11 F12 F13 F14 F15

5C3(s) 883 798 712 597 590 334 255

- [54]R [0]R [0]R [4.6]R [48]R [1.0]R [2.1]R

5C4(s) 851 848 837 739 737 528 526

- [17]R [16]R [0]R [0]R [0]R [42]R [42]R

5C5(s) 862 804 671 629 538 251 201

- [51]R [34]R [5.3]R [27]R [18]R [0.3]R [13]R

5C6(s) 875 744 603 510 490 256 163

- [43]R [0.8]R [11]R [34]R [17]R [28]R [5.4]R

TABLE 17.24
Relative SCF Energy, Zero Point Energy (ZPE), and Dipole Moment of the
C 5 H 2 Three-Rings

"E SCF (kJ mol 1 ) ZPVE (kJ mol 1 ) Molecule Dipole (debye) Reference

5C7(s) 99.5 110.45 8.02 This work

5C7(s) 84.5 110.50 8.130 [7]

- 98.8 110.50 8.207 -

- 88.4 110.50 8.156 -

5C8(s) 33.5 109.20 3.55 This work

5C8(s) 0.50 109.54 3.499 [7]

- 12.4 109.54 3.567 -

- 8.41 109.54 3.535 -

5C9(s) 160 104.13 4.68 This work

5C10(s) 344 105.46 2.92 This work